Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5056. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-Mar-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivi ty\EndoTS_opt_freq_fromEXOTS.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.21848 -0.76817 -0.92983 C 1.26814 -1.3145 0.00498 C 1.26883 1.36587 0.00506 C 2.21806 0.81911 -0.93067 H 3.26952 -1.03905 -0.63345 H 2.04672 -1.13966 -1.97141 H 3.26942 1.09084 -0.63624 H 2.04449 1.18952 -1.97234 C 1.20437 -0.76602 1.33651 H 0.30982 -1.13604 1.89965 H 2.12349 -1.04215 1.92386 C 1.20644 0.8175 1.33666 H 0.31408 1.18955 1.90188 H 2.12761 1.09126 1.92191 H 0.5761 2.16232 -0.2883 H 0.57577 -2.1111 -0.28884 C -0.39343 -0.592 -1.24289 H -0.96522 -1.21107 -0.55218 C -0.33137 0.76226 -1.34096 H -0.84007 1.52345 -0.75016 C 0.49789 1.09682 -2.53552 C 0.39415 -1.16884 -2.37146 O 0.9153 -0.10717 -3.13943 O 0.86754 2.13134 -3.06316 O 0.66462 -2.29775 -2.74251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4407 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5873 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1251 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1191 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4415 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0956 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.2 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4407 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4414 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0956 calculate D2E/DX2 analytically ! ! R11 R(3,19) 2.1764 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1251 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1191 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1199 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1252 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5835 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1199 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1252 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0896 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.3592 calculate D2E/DX2 analytically ! ! R21 R(17,22) 1.4922 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.0896 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4922 calculate D2E/DX2 analytically ! ! R24 R(21,23) 1.4102 calculate D2E/DX2 analytically ! ! R25 R(21,24) 1.2187 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.4101 calculate D2E/DX2 analytically ! ! R27 R(22,25) 1.2187 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.2954 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.7321 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 112.1358 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 103.9543 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.3547 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 107.9766 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 118.965 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 121.2379 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 90.3222 calculate D2E/DX2 analytically ! ! A10 A(9,2,16) 119.7648 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 111.4435 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 67.0057 calculate D2E/DX2 analytically ! ! A13 A(4,3,12) 118.9569 calculate D2E/DX2 analytically ! ! A14 A(4,3,15) 121.2372 calculate D2E/DX2 analytically ! ! A15 A(4,3,19) 88.71 calculate D2E/DX2 analytically ! ! A16 A(12,3,15) 119.7728 calculate D2E/DX2 analytically ! ! A17 A(12,3,19) 115.7216 calculate D2E/DX2 analytically ! ! A18 A(15,3,19) 64.6032 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.2932 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 103.9526 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.3609 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 110.7361 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 112.1331 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 107.9731 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 111.9688 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 110.6513 calculate D2E/DX2 analytically ! ! A27 A(2,9,12) 112.3663 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 107.9931 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 109.3532 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 104.1403 calculate D2E/DX2 analytically ! ! A31 A(3,12,9) 112.3584 calculate D2E/DX2 analytically ! ! A32 A(3,12,13) 111.9836 calculate D2E/DX2 analytically ! ! A33 A(3,12,14) 110.6411 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 109.3431 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 104.1476 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 107.9989 calculate D2E/DX2 analytically ! ! A37 A(2,17,18) 81.3841 calculate D2E/DX2 analytically ! ! A38 A(2,17,19) 109.49 calculate D2E/DX2 analytically ! ! A39 A(2,17,22) 84.4577 calculate D2E/DX2 analytically ! ! A40 A(18,17,19) 129.4768 calculate D2E/DX2 analytically ! ! A41 A(18,17,22) 122.4638 calculate D2E/DX2 analytically ! ! A42 A(19,17,22) 107.8478 calculate D2E/DX2 analytically ! ! A43 A(3,19,17) 105.3837 calculate D2E/DX2 analytically ! ! A44 A(3,19,20) 79.2909 calculate D2E/DX2 analytically ! ! A45 A(3,19,21) 91.3937 calculate D2E/DX2 analytically ! ! A46 A(17,19,20) 129.4653 calculate D2E/DX2 analytically ! ! A47 A(17,19,21) 107.8498 calculate D2E/DX2 analytically ! ! A48 A(20,19,21) 122.4725 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.4159 calculate D2E/DX2 analytically ! ! A50 A(19,21,24) 134.8685 calculate D2E/DX2 analytically ! ! A51 A(23,21,24) 116.7155 calculate D2E/DX2 analytically ! ! A52 A(17,22,23) 108.4156 calculate D2E/DX2 analytically ! ! A53 A(17,22,25) 134.8682 calculate D2E/DX2 analytically ! ! A54 A(23,22,25) 116.7161 calculate D2E/DX2 analytically ! ! A55 A(21,23,22) 107.4687 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -45.8606 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 132.0684 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 69.0352 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 69.8534 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,16) -112.2175 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -175.2508 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -169.4676 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,16) 8.4615 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -54.5718 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0884 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 119.8348 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -125.0581 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -119.6554 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0911 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 115.1982 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 125.2353 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -115.0182 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0889 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) 169.3095 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) -70.1599 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,12) 45.778 calculate D2E/DX2 analytically ! ! D22 D(16,2,9,10) -8.6507 calculate D2E/DX2 analytically ! ! D23 D(16,2,9,11) 111.8799 calculate D2E/DX2 analytically ! ! D24 D(16,2,9,12) -132.1822 calculate D2E/DX2 analytically ! ! D25 D(17,2,9,10) 66.3473 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,11) -173.1221 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,12) -57.1842 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,18) 170.0353 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,19) -61.0265 calculate D2E/DX2 analytically ! ! D30 D(1,2,17,22) 45.9694 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,18) -68.4641 calculate D2E/DX2 analytically ! ! D32 D(9,2,17,19) 60.4741 calculate D2E/DX2 analytically ! ! D33 D(9,2,17,22) 167.47 calculate D2E/DX2 analytically ! ! D34 D(16,2,17,18) 45.9119 calculate D2E/DX2 analytically ! ! D35 D(16,2,17,19) 174.8501 calculate D2E/DX2 analytically ! ! D36 D(16,2,17,22) -78.154 calculate D2E/DX2 analytically ! ! D37 D(12,3,4,1) 45.7849 calculate D2E/DX2 analytically ! ! D38 D(12,3,4,7) -69.9283 calculate D2E/DX2 analytically ! ! D39 D(12,3,4,8) 169.3963 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -132.1173 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) 112.1695 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) -8.5059 calculate D2E/DX2 analytically ! ! D43 D(19,3,4,1) -73.1407 calculate D2E/DX2 analytically ! ! D44 D(19,3,4,7) 171.1461 calculate D2E/DX2 analytically ! ! D45 D(19,3,4,8) 50.4707 calculate D2E/DX2 analytically ! ! D46 D(4,3,12,9) -45.9251 calculate D2E/DX2 analytically ! ! D47 D(4,3,12,13) -169.4485 calculate D2E/DX2 analytically ! ! D48 D(4,3,12,14) 70.0105 calculate D2E/DX2 analytically ! ! D49 D(15,3,12,9) 132.0085 calculate D2E/DX2 analytically ! ! D50 D(15,3,12,13) 8.4851 calculate D2E/DX2 analytically ! ! D51 D(15,3,12,14) -112.0559 calculate D2E/DX2 analytically ! ! D52 D(19,3,12,9) 57.8432 calculate D2E/DX2 analytically ! ! D53 D(19,3,12,13) -65.6802 calculate D2E/DX2 analytically ! ! D54 D(19,3,12,14) 173.7788 calculate D2E/DX2 analytically ! ! D55 D(4,3,19,17) 72.1661 calculate D2E/DX2 analytically ! ! D56 D(4,3,19,20) -159.5993 calculate D2E/DX2 analytically ! ! D57 D(4,3,19,21) -36.7814 calculate D2E/DX2 analytically ! ! D58 D(12,3,19,17) -49.6159 calculate D2E/DX2 analytically ! ! D59 D(12,3,19,20) 78.6187 calculate D2E/DX2 analytically ! ! D60 D(12,3,19,21) -158.5633 calculate D2E/DX2 analytically ! ! D61 D(15,3,19,17) -162.0382 calculate D2E/DX2 analytically ! ! D62 D(15,3,19,20) -33.8036 calculate D2E/DX2 analytically ! ! D63 D(15,3,19,21) 89.0143 calculate D2E/DX2 analytically ! ! D64 D(2,9,12,3) 0.1211 calculate D2E/DX2 analytically ! ! D65 D(2,9,12,13) 125.107 calculate D2E/DX2 analytically ! ! D66 D(2,9,12,14) -119.6655 calculate D2E/DX2 analytically ! ! D67 D(10,9,12,3) -124.8589 calculate D2E/DX2 analytically ! ! D68 D(10,9,12,13) 0.1271 calculate D2E/DX2 analytically ! ! D69 D(10,9,12,14) 115.3545 calculate D2E/DX2 analytically ! ! D70 D(11,9,12,3) 119.9195 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,13) -115.0945 calculate D2E/DX2 analytically ! ! D72 D(11,9,12,14) 0.1329 calculate D2E/DX2 analytically ! ! D73 D(2,17,19,3) -6.2441 calculate D2E/DX2 analytically ! ! D74 D(2,17,19,20) -94.9195 calculate D2E/DX2 analytically ! ! D75 D(2,17,19,21) 90.3655 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,3) 88.6681 calculate D2E/DX2 analytically ! ! D77 D(18,17,19,20) -0.0073 calculate D2E/DX2 analytically ! ! D78 D(18,17,19,21) -174.7224 calculate D2E/DX2 analytically ! ! D79 D(22,17,19,3) -96.6066 calculate D2E/DX2 analytically ! ! D80 D(22,17,19,20) 174.7181 calculate D2E/DX2 analytically ! ! D81 D(22,17,19,21) 0.003 calculate D2E/DX2 analytically ! ! D82 D(2,17,22,23) -109.0061 calculate D2E/DX2 analytically ! ! D83 D(2,17,22,25) 70.8859 calculate D2E/DX2 analytically ! ! D84 D(18,17,22,23) 174.8877 calculate D2E/DX2 analytically ! ! D85 D(18,17,22,25) -5.2203 calculate D2E/DX2 analytically ! ! D86 D(19,17,22,23) -0.2879 calculate D2E/DX2 analytically ! ! D87 D(19,17,22,25) 179.6041 calculate D2E/DX2 analytically ! ! D88 D(3,19,21,23) 106.9383 calculate D2E/DX2 analytically ! ! D89 D(3,19,21,24) -72.9429 calculate D2E/DX2 analytically ! ! D90 D(17,19,21,23) 0.2829 calculate D2E/DX2 analytically ! ! D91 D(17,19,21,24) -179.5982 calculate D2E/DX2 analytically ! ! D92 D(20,19,21,23) -174.8821 calculate D2E/DX2 analytically ! ! D93 D(20,19,21,24) 5.2368 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,22) -0.4584 calculate D2E/DX2 analytically ! ! D95 D(24,21,23,22) 179.4473 calculate D2E/DX2 analytically ! ! D96 D(17,22,23,21) 0.4602 calculate D2E/DX2 analytically ! ! D97 D(25,22,23,21) -179.4541 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 150 maximum allowed number of steps= 150. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.218485 -0.768174 -0.929829 2 6 0 1.268139 -1.314495 0.004983 3 6 0 1.268830 1.365867 0.005065 4 6 0 2.218057 0.819112 -0.930667 5 1 0 3.269523 -1.039055 -0.633450 6 1 0 2.046723 -1.139659 -1.971410 7 1 0 3.269423 1.090838 -0.636243 8 1 0 2.044486 1.189520 -1.972337 9 6 0 1.204372 -0.766017 1.336510 10 1 0 0.309824 -1.136038 1.899654 11 1 0 2.123489 -1.042149 1.923863 12 6 0 1.206441 0.817500 1.336660 13 1 0 0.314080 1.189555 1.901877 14 1 0 2.127611 1.091257 1.921913 15 1 0 0.576101 2.162317 -0.288297 16 1 0 0.575769 -2.111095 -0.288842 17 6 0 -0.393430 -0.592005 -1.242894 18 1 0 -0.965222 -1.211069 -0.552182 19 6 0 -0.331367 0.762261 -1.340955 20 1 0 -0.840068 1.523454 -0.750158 21 6 0 0.497891 1.096822 -2.535518 22 6 0 0.394148 -1.168838 -2.371460 23 8 0 0.915296 -0.107166 -3.139430 24 8 0 0.867541 2.131345 -3.063164 25 8 0 0.664621 -2.297751 -2.742513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440658 0.000000 3 C 2.515949 2.680362 0.000000 4 C 1.587286 2.515961 1.440683 0.000000 5 H 1.125121 2.118726 3.192823 2.155620 0.000000 6 H 1.119104 2.131405 3.284697 2.224699 1.815351 7 H 2.155595 3.194047 2.118794 1.125118 2.129894 8 H 2.224784 3.283687 2.131398 1.119110 2.874001 9 C 2.482886 1.441478 2.514325 2.946232 2.867079 10 H 3.432825 2.130727 3.281569 3.933787 3.896901 11 H 2.868387 2.118465 3.195430 3.409043 2.802365 12 C 2.945432 2.514473 1.441438 2.482769 3.403592 13 H 3.934211 3.283093 2.130852 3.433025 4.486560 14 H 3.405610 3.193894 2.118307 2.866960 3.517396 15 H 3.420053 3.557126 1.095566 2.216497 4.197907 16 H 2.216488 1.095574 3.557525 3.419819 2.919647 17 C 2.636502 2.200000 2.855481 2.984728 3.740120 18 H 3.236473 2.304134 3.455736 3.794489 4.239016 19 C 3.002165 2.946674 2.176405 2.582853 4.087995 20 H 3.826040 3.615070 2.245583 3.143376 4.844461 21 C 3.002814 3.586346 2.668575 2.368890 3.982684 22 C 2.359456 2.536248 3.582969 3.058508 3.362335 23 O 2.649069 3.386661 3.490367 2.726502 3.562406 24 O 3.844915 4.631178 3.187634 2.844889 4.660950 25 O 2.835476 2.979893 4.619129 3.925657 3.580220 6 7 8 9 10 6 H 0.000000 7 H 2.872766 0.000000 8 H 2.329181 1.815312 0.000000 9 C 3.433876 3.406480 3.934258 0.000000 10 H 4.242873 4.488762 4.838346 1.119939 0.000000 11 H 3.897249 3.523768 4.490764 1.125170 1.816255 12 C 3.934447 2.867570 3.433683 1.583519 2.221981 13 H 4.840417 3.896903 4.243093 2.221828 2.325598 14 H 4.487928 2.801411 3.896377 2.155118 2.875011 15 H 3.987310 2.919437 2.436899 3.407324 3.967011 16 H 2.436889 4.198671 3.985643 2.201397 2.410597 17 C 2.604804 4.076331 3.106340 3.039173 3.265907 18 H 3.330333 4.820587 4.103414 2.910733 2.764574 19 C 3.109676 3.683784 2.495169 3.444263 3.810015 20 H 4.113051 4.133769 3.150537 3.711549 3.926405 21 C 2.778299 3.359861 1.648551 4.354525 4.969084 22 C 1.700557 4.047754 2.905988 3.816775 4.272072 23 O 1.926250 3.639103 2.078117 4.533398 5.178566 24 O 3.644429 3.569543 1.860681 5.278758 5.967948 25 O 1.961117 4.764861 3.828611 4.390441 4.798456 11 12 13 14 15 11 H 0.000000 12 C 2.155013 0.000000 13 H 2.873142 1.119911 0.000000 14 H 2.133412 1.125175 1.816303 0.000000 15 H 4.190067 2.201441 2.410764 2.905061 0.000000 16 H 2.904160 3.408325 3.970141 4.189358 4.273412 17 C 4.070117 3.346698 3.682948 4.382353 3.072057 18 H 3.962255 3.521212 3.663607 4.581208 3.718204 19 C 4.465562 3.088288 3.333938 4.098917 1.972750 20 H 4.745037 3.006889 2.911501 4.016700 1.620801 21 C 5.206135 3.946369 4.442169 4.746021 2.488252 22 C 4.632112 4.284333 4.881581 5.152279 3.933099 23 O 5.288748 4.579864 5.240012 5.340704 3.659859 24 O 6.043087 4.604290 5.083789 5.246003 2.790301 25 O 5.047761 5.161203 5.818466 5.948327 5.091485 16 17 18 19 20 16 H 0.000000 17 C 2.038920 0.000000 18 H 1.803897 1.089619 0.000000 19 C 3.191553 1.359229 2.217649 0.000000 20 H 3.927767 2.217530 2.744536 1.089602 0.000000 21 C 3.917187 2.305964 3.376490 1.492173 2.271488 22 C 2.293061 1.492205 2.271441 2.305961 3.376440 23 O 3.500981 2.354715 3.383608 2.354694 3.383614 24 O 5.077429 3.509994 4.564622 2.505548 2.938614 25 O 2.462364 2.505574 2.938506 3.509990 4.564557 21 22 23 24 25 21 C 0.000000 22 C 2.273960 0.000000 23 O 1.410150 1.410150 0.000000 24 O 1.218723 3.404961 2.240318 0.000000 25 O 3.404963 1.218721 2.240323 4.445322 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462498 0.710277 1.231296 2 6 0 1.208031 1.299981 0.148741 3 6 0 1.190238 -1.377737 0.031050 4 6 0 0.450934 -0.875407 1.160944 5 1 0 0.950877 0.934454 2.219794 6 1 0 -0.590340 1.087376 1.272818 7 1 0 0.933809 -1.193314 2.126168 8 1 0 -0.607310 -1.239380 1.167947 9 6 0 2.500791 0.757046 -0.185707 10 1 0 2.890328 1.167535 -1.152155 11 1 0 3.250582 0.992827 0.619419 12 6 0 2.490687 -0.824983 -0.253626 13 1 0 2.877684 -1.155923 -1.251079 14 1 0 3.235105 -1.138638 0.529625 15 1 0 0.767892 -2.142946 -0.629514 16 1 0 0.795995 2.126215 -0.441043 17 6 0 -0.331754 0.650360 -1.282012 18 1 0 0.244788 1.295444 -1.944384 19 6 0 -0.425664 -0.705483 -1.262655 20 1 0 0.055162 -1.442257 -1.905464 21 6 0 -1.447501 -1.078652 -0.241295 22 6 0 -1.290371 1.189642 -0.273595 23 8 0 -1.955209 0.104528 0.333892 24 8 0 -1.904183 -2.129494 0.173989 25 8 0 -1.597096 2.304758 0.110748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2667093 0.9340409 0.6883230 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 503.5022030940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.892899868599E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 64 NOA= 35 NOB= 35 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=895492. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 78. LinEq1: Iter= 0 NonCon= 75 RMS=1.26D-02 Max=1.36D-01 NDo= 75 AX will form 78 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 75 RMS=2.73D-03 Max=3.56D-02 NDo= 78 LinEq1: Iter= 2 NonCon= 75 RMS=6.67D-04 Max=8.05D-03 NDo= 78 LinEq1: Iter= 3 NonCon= 75 RMS=1.60D-04 Max=3.09D-03 NDo= 78 LinEq1: Iter= 4 NonCon= 75 RMS=3.74D-05 Max=6.48D-04 NDo= 78 LinEq1: Iter= 5 NonCon= 75 RMS=9.30D-06 Max=1.18D-04 NDo= 78 LinEq1: Iter= 6 NonCon= 75 RMS=2.43D-06 Max=3.59D-05 NDo= 78 LinEq1: Iter= 7 NonCon= 75 RMS=4.72D-07 Max=4.90D-06 NDo= 78 LinEq1: Iter= 8 NonCon= 43 RMS=7.71D-08 Max=9.67D-07 NDo= 78 LinEq1: Iter= 9 NonCon= 13 RMS=1.47D-08 Max=1.79D-07 NDo= 78 LinEq1: Iter= 10 NonCon= 0 RMS=3.15D-09 Max=4.95D-08 NDo= 78 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.60460 -1.45901 -1.43803 -1.37235 -1.24947 Alpha occ. eigenvalues -- -1.20270 -1.18193 -0.98182 -0.90462 -0.87159 Alpha occ. eigenvalues -- -0.84849 -0.81444 -0.71582 -0.68133 -0.67528 Alpha occ. eigenvalues -- -0.63195 -0.62374 -0.60256 -0.59154 -0.59034 Alpha occ. eigenvalues -- -0.56662 -0.55067 -0.54688 -0.51474 -0.50564 Alpha occ. eigenvalues -- -0.48672 -0.48187 -0.46846 -0.46286 -0.45701 Alpha occ. eigenvalues -- -0.43165 -0.42756 -0.42043 -0.39475 -0.29692 Alpha virt. eigenvalues -- -0.05121 -0.02447 0.05164 0.05188 0.06476 Alpha virt. eigenvalues -- 0.08707 0.10226 0.11008 0.11341 0.11397 Alpha virt. eigenvalues -- 0.12120 0.12866 0.12937 0.13135 0.14416 Alpha virt. eigenvalues -- 0.14550 0.14691 0.14810 0.15134 0.15257 Alpha virt. eigenvalues -- 0.15694 0.16073 0.16603 0.16747 0.17303 Alpha virt. eigenvalues -- 0.17778 0.19457 0.22665 0.22939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.191981 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140244 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136906 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.191970 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891396 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853054 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892693 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855858 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.145217 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.904978 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.888887 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.146036 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.904957 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.886357 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845207 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843339 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.236063 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824694 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.232869 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.824265 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.651120 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.656457 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.278098 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.287515 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 C 0.000000 22 C 0.000000 23 O 0.000000 24 O 0.000000 25 O 6.289838 Mulliken charges: 1 1 C -0.191981 2 C -0.140244 3 C -0.136906 4 C -0.191970 5 H 0.108604 6 H 0.146946 7 H 0.107307 8 H 0.144142 9 C -0.145217 10 H 0.095022 11 H 0.111113 12 C -0.146036 13 H 0.095043 14 H 0.113643 15 H 0.154793 16 H 0.156661 17 C -0.236063 18 H 0.175306 19 C -0.232869 20 H 0.175735 21 C 0.348880 22 C 0.343543 23 O -0.278098 24 O -0.287515 25 O -0.289838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.063568 2 C 0.016417 3 C 0.017887 4 C 0.059479 9 C 0.060917 12 C 0.062650 17 C -0.060758 19 C -0.057134 21 C 0.348880 22 C 0.343543 23 O -0.278098 24 O -0.287515 25 O -0.289838 APT charges: 1 1 C -0.191981 2 C -0.140244 3 C -0.136906 4 C -0.191970 5 H 0.108604 6 H 0.146946 7 H 0.107307 8 H 0.144142 9 C -0.145217 10 H 0.095022 11 H 0.111113 12 C -0.146036 13 H 0.095043 14 H 0.113643 15 H 0.154793 16 H 0.156661 17 C -0.236063 18 H 0.175306 19 C -0.232869 20 H 0.175735 21 C 0.348880 22 C 0.343543 23 O -0.278098 24 O -0.287515 25 O -0.289838 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063568 2 C 0.016417 3 C 0.017887 4 C 0.059479 9 C 0.060917 12 C 0.062650 17 C -0.060758 19 C -0.057134 21 C 0.348880 22 C 0.343543 23 O -0.278098 24 O -0.287515 25 O -0.289838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9236 Y= -0.4058 Z= -1.7218 Tot= 6.1821 N-N= 5.035022030940D+02 E-N=-9.057152572742D+02 KE=-4.900180754857D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.512 1.776 124.776 14.150 1.926 69.071 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.047495999 0.020521828 0.022275891 2 6 -0.023483730 0.006781619 -0.009061279 3 6 -0.017920790 -0.002227413 -0.011978673 4 6 0.047315084 -0.020309185 0.023468512 5 1 0.000576441 -0.002170570 -0.000594389 6 1 0.046792326 -0.002657536 0.014436219 7 1 0.000664955 0.002098494 -0.000628805 8 1 0.047727635 -0.002010878 0.019559086 9 6 -0.000308387 0.019403556 0.016130421 10 1 0.000164994 0.000297637 -0.000151735 11 1 -0.000498417 -0.003142454 -0.000389319 12 6 -0.001992974 -0.020685372 0.014909866 13 1 0.000196868 -0.000317953 -0.000055589 14 1 -0.000435109 0.003287618 -0.000781160 15 1 0.023115353 0.027434883 0.013845400 16 1 0.017695138 -0.025672161 0.012927837 17 6 0.003333529 -0.050119905 0.012331302 18 1 -0.018469943 0.003683205 -0.007891810 19 6 0.003754399 0.043203794 0.007821509 20 1 -0.026103321 -0.003990916 -0.011945247 21 6 -0.048309629 -0.005825680 -0.021779233 22 6 -0.052861702 0.003542114 -0.023650845 23 8 -0.019326151 0.006044728 -0.028122885 24 8 -0.016314110 0.025877228 -0.025520843 25 8 -0.012808459 -0.023046679 -0.015154231 ------------------------------------------------------------------- Cartesian Forces: Max 0.052861702 RMS 0.020762428 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.114398719 RMS 0.030149642 Search for a saddle point. Step number 1 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03836 -0.00432 -0.00345 -0.00188 -0.00055 Eigenvalues --- 0.00751 0.00939 0.01257 0.01319 0.02000 Eigenvalues --- 0.02497 0.02690 0.02912 0.03375 0.03574 Eigenvalues --- 0.03689 0.03714 0.03854 0.04017 0.04166 Eigenvalues --- 0.04442 0.04825 0.04861 0.05407 0.05768 Eigenvalues --- 0.06300 0.06429 0.06841 0.07225 0.07493 Eigenvalues --- 0.07987 0.08607 0.09277 0.09544 0.10320 Eigenvalues --- 0.11954 0.12623 0.13561 0.14899 0.16874 Eigenvalues --- 0.17964 0.22502 0.26532 0.27532 0.28739 Eigenvalues --- 0.31066 0.31643 0.31833 0.31963 0.33338 Eigenvalues --- 0.33751 0.34658 0.35086 0.35389 0.35472 Eigenvalues --- 0.36117 0.37748 0.38709 0.38797 0.41945 Eigenvalues --- 0.43534 0.46694 0.47467 0.54879 0.59461 Eigenvalues --- 0.67806 1.14788 1.20121 1.61550 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D5 D40 1 -0.43584 -0.40829 -0.18336 0.17156 -0.16961 D42 D49 D51 D2 D24 1 -0.16857 0.16665 0.16502 0.16056 -0.15283 RFO step: Lambda0=1.460418007D-02 Lambda=-1.08124983D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.03965507 RMS(Int)= 0.00123960 Iteration 2 RMS(Cart)= 0.00180706 RMS(Int)= 0.00047858 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00047858 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72245 0.04837 0.00000 -0.00359 -0.00396 2.71849 R2 2.99954 0.01206 0.00000 0.00664 0.00580 3.00533 R3 2.12617 0.00090 0.00000 0.00123 0.00123 2.12740 R4 2.11480 -0.01974 0.00000 0.00020 0.00020 2.11500 R5 2.72400 0.00203 0.00000 -0.00383 -0.00376 2.72024 R6 2.07033 0.00402 0.00000 0.00333 0.00333 2.07367 R7 4.15740 0.10437 0.00000 0.17275 0.17281 4.33021 R8 2.72250 0.04907 0.00000 -0.00628 -0.00656 2.71593 R9 2.72392 0.00456 0.00000 -0.00493 -0.00460 2.71932 R10 2.07032 0.00162 0.00000 0.00129 0.00129 2.07161 R11 4.11281 0.11440 0.00000 0.20507 0.20521 4.31802 R12 2.12616 0.00096 0.00000 0.00177 0.00177 2.12793 R13 2.11481 -0.02627 0.00000 -0.00151 -0.00151 2.11330 R14 2.11638 -0.00031 0.00000 -0.00050 -0.00050 2.11588 R15 2.12626 0.00016 0.00000 0.00102 0.00102 2.12728 R16 2.99242 -0.04465 0.00000 0.00362 0.00413 2.99655 R17 2.11633 -0.00029 0.00000 -0.00038 -0.00038 2.11595 R18 2.12627 0.00004 0.00000 0.00046 0.00046 2.12673 R19 2.05908 0.00260 0.00000 -0.00129 -0.00129 2.05779 R20 2.56857 0.08032 0.00000 -0.00104 -0.00088 2.56769 R21 2.81986 0.00884 0.00000 -0.00524 -0.00531 2.81455 R22 2.05905 0.00292 0.00000 -0.00224 -0.00224 2.05681 R23 2.81980 0.00947 0.00000 -0.00721 -0.00724 2.81256 R24 2.66480 0.00049 0.00000 -0.00144 -0.00129 2.66351 R25 2.30305 0.02807 0.00000 0.00124 0.00124 2.30429 R26 2.66480 0.00988 0.00000 -0.00082 -0.00071 2.66409 R27 2.30305 0.02312 0.00000 0.00151 0.00151 2.30456 A1 1.95992 0.00109 0.00000 0.00362 0.00250 1.96243 A2 1.93264 -0.01102 0.00000 0.00026 0.00048 1.93312 A3 1.95714 0.02183 0.00000 0.00237 0.00271 1.95985 A4 1.81434 0.01005 0.00000 -0.00839 -0.00797 1.80637 A5 1.90860 -0.01120 0.00000 0.00469 0.00497 1.91357 A6 1.88455 -0.01256 0.00000 -0.00355 -0.00370 1.88084 A7 2.07633 -0.04628 0.00000 0.04285 0.04245 2.11878 A8 2.11600 0.05774 0.00000 -0.01638 -0.01638 2.09962 A9 1.57642 0.09535 0.00000 0.01071 0.01238 1.58880 A10 2.09029 -0.01047 0.00000 -0.02834 -0.02947 2.06082 A11 1.94506 -0.04802 0.00000 -0.05912 -0.05985 1.88520 A12 1.16947 -0.00445 0.00000 -0.01791 -0.01870 1.15077 A13 2.07619 -0.05034 0.00000 0.04258 0.04214 2.11833 A14 2.11599 0.06211 0.00000 -0.01692 -0.01721 2.09878 A15 1.54828 0.09886 0.00000 0.00560 0.00711 1.55539 A16 2.09043 -0.01078 0.00000 -0.02814 -0.03000 2.06043 A17 2.01972 -0.05019 0.00000 -0.05972 -0.06016 1.95956 A18 1.12754 -0.00346 0.00000 -0.02833 -0.02941 1.09813 A19 1.95989 0.00300 0.00000 0.00561 0.00457 1.96446 A20 1.81432 0.00909 0.00000 -0.00941 -0.00904 1.80527 A21 1.90871 -0.01315 0.00000 0.01178 0.01209 1.92080 A22 1.93271 -0.01004 0.00000 -0.00131 -0.00103 1.93168 A23 1.95709 0.02129 0.00000 -0.00382 -0.00363 1.95347 A24 1.88449 -0.01208 0.00000 -0.00339 -0.00352 1.88096 A25 1.95422 -0.00485 0.00000 -0.00150 -0.00105 1.95317 A26 1.93123 -0.00640 0.00000 0.00283 0.00322 1.93445 A27 1.96116 0.01818 0.00000 0.00719 0.00559 1.96676 A28 1.88484 0.00250 0.00000 0.00041 0.00017 1.88501 A29 1.90857 -0.00344 0.00000 0.00321 0.00374 1.91231 A30 1.81759 -0.00657 0.00000 -0.01305 -0.01256 1.80503 A31 1.96102 0.02210 0.00000 0.00308 0.00179 1.96281 A32 1.95448 -0.00674 0.00000 -0.00113 -0.00075 1.95373 A33 1.93105 -0.00674 0.00000 0.00549 0.00579 1.93684 A34 1.90840 -0.00453 0.00000 0.00106 0.00148 1.90987 A35 1.81772 -0.00783 0.00000 -0.00980 -0.00939 1.80833 A36 1.88494 0.00314 0.00000 0.00070 0.00050 1.88544 A37 1.42042 -0.03153 0.00000 -0.02586 -0.02570 1.39472 A38 1.91096 -0.00750 0.00000 -0.00814 -0.00840 1.90256 A39 1.47406 0.08756 0.00000 -0.00414 -0.00395 1.47011 A40 2.25980 0.01821 0.00000 0.00033 -0.00062 2.25918 A41 2.13740 -0.00571 0.00000 0.00466 0.00441 2.14180 A42 1.88230 -0.01624 0.00000 -0.00102 -0.00088 1.88142 A43 1.83929 -0.01422 0.00000 -0.01351 -0.01391 1.82539 A44 1.38389 -0.02109 0.00000 -0.02700 -0.02699 1.35689 A45 1.59512 0.08625 0.00000 -0.00868 -0.00834 1.58678 A46 2.25960 0.01491 0.00000 -0.00551 -0.00665 2.25295 A47 1.88233 -0.01035 0.00000 0.00090 0.00085 1.88319 A48 2.13755 -0.00858 0.00000 0.00957 0.00910 2.14665 A49 1.89221 0.01072 0.00000 0.00107 0.00102 1.89323 A50 2.35390 -0.00965 0.00000 0.00097 0.00100 2.35490 A51 2.03707 -0.00103 0.00000 -0.00204 -0.00202 2.03505 A52 1.89221 0.01193 0.00000 0.00118 0.00104 1.89325 A53 2.35389 -0.01036 0.00000 0.00200 0.00206 2.35596 A54 2.03708 -0.00154 0.00000 -0.00317 -0.00311 2.03397 A55 1.87568 0.00394 0.00000 -0.00213 -0.00202 1.87366 D1 -0.80042 -0.01953 0.00000 0.05952 0.05966 -0.74075 D2 2.30503 0.01220 0.00000 -0.00142 -0.00165 2.30338 D3 1.20489 -0.02959 0.00000 0.00801 0.00777 1.21266 D4 1.21917 -0.01337 0.00000 0.05148 0.05160 1.27077 D5 -1.95857 0.01836 0.00000 -0.00946 -0.00972 -1.96829 D6 -3.05870 -0.02343 0.00000 -0.00003 -0.00030 -3.05900 D7 -2.95777 -0.02221 0.00000 0.04874 0.04905 -2.90872 D8 0.14768 0.00951 0.00000 -0.01219 -0.01226 0.13542 D9 -0.95246 -0.03227 0.00000 -0.00276 -0.00284 -0.95530 D10 0.00154 -0.00138 0.00000 0.00704 0.00699 0.00854 D11 2.09151 -0.00627 0.00000 0.00261 0.00256 2.09408 D12 -2.18267 -0.02132 0.00000 -0.00085 -0.00081 -2.18349 D13 -2.08838 0.00510 0.00000 0.01000 0.01000 -2.07838 D14 0.00159 0.00020 0.00000 0.00557 0.00558 0.00716 D15 2.01059 -0.01484 0.00000 0.00210 0.00220 2.01279 D16 2.18577 0.01935 0.00000 0.01624 0.01611 2.20188 D17 -2.00745 0.01446 0.00000 0.01181 0.01168 -1.99577 D18 0.00155 -0.00058 0.00000 0.00834 0.00830 0.00985 D19 2.95501 0.03267 0.00000 -0.06066 -0.06113 2.89388 D20 -1.22452 0.02816 0.00000 -0.05920 -0.05939 -1.28392 D21 0.79898 0.02714 0.00000 -0.06919 -0.06953 0.72945 D22 -0.15098 -0.00004 0.00000 -0.00086 -0.00136 -0.15235 D23 1.95267 -0.00454 0.00000 0.00060 0.00037 1.95304 D24 -2.30701 -0.00557 0.00000 -0.00940 -0.00977 -2.31678 D25 1.15798 -0.03132 0.00000 -0.05795 -0.05738 1.10060 D26 -3.02155 -0.03582 0.00000 -0.05649 -0.05565 -3.07720 D27 -0.99805 -0.03685 0.00000 -0.06649 -0.06578 -1.06384 D28 2.96768 0.02591 0.00000 0.01582 0.01545 2.98312 D29 -1.06511 0.03413 0.00000 0.00683 0.00610 -1.05901 D30 0.80232 0.04666 0.00000 0.00429 0.00383 0.80614 D31 -1.19492 0.00727 0.00000 0.05341 0.05254 -1.14239 D32 1.05547 0.01549 0.00000 0.04442 0.04319 1.09866 D33 2.92290 0.02802 0.00000 0.04188 0.04091 2.96382 D34 0.80131 0.00839 0.00000 0.03462 0.03511 0.83642 D35 3.05171 0.01661 0.00000 0.02564 0.02576 3.07747 D36 -1.36404 0.02914 0.00000 0.02309 0.02348 -1.34056 D37 0.79910 0.01872 0.00000 -0.06246 -0.06264 0.73646 D38 -1.22048 0.01194 0.00000 -0.05338 -0.05354 -1.27402 D39 2.95652 0.01986 0.00000 -0.04553 -0.04588 2.91064 D40 -2.30588 -0.01216 0.00000 0.01670 0.01695 -2.28894 D41 1.95773 -0.01894 0.00000 0.02579 0.02605 1.98377 D42 -0.14846 -0.01102 0.00000 0.03364 0.03370 -0.11476 D43 -1.27655 0.03060 0.00000 -0.00758 -0.00738 -1.28393 D44 2.98706 0.02382 0.00000 0.00150 0.00171 2.98878 D45 0.88088 0.03174 0.00000 0.00935 0.00937 0.89025 D46 -0.80154 -0.02649 0.00000 0.05245 0.05275 -0.74879 D47 -2.95743 -0.03211 0.00000 0.04959 0.05002 -2.90742 D48 1.22191 -0.02689 0.00000 0.04566 0.04587 1.26778 D49 2.30398 0.00551 0.00000 -0.02532 -0.02491 2.27908 D50 0.14809 -0.00011 0.00000 -0.02818 -0.02764 0.12045 D51 -1.95574 0.00511 0.00000 -0.03211 -0.03179 -1.98753 D52 1.00955 0.03629 0.00000 0.04558 0.04478 1.05434 D53 -1.14634 0.03068 0.00000 0.04272 0.04205 -1.10429 D54 3.03301 0.03589 0.00000 0.03879 0.03790 3.07091 D55 1.25954 -0.03409 0.00000 -0.00612 -0.00539 1.25415 D56 -2.78553 -0.02252 0.00000 -0.01695 -0.01649 -2.80202 D57 -0.64196 -0.04739 0.00000 -0.00284 -0.00229 -0.64425 D58 -0.86596 -0.01756 0.00000 -0.04163 -0.04063 -0.90659 D59 1.37216 -0.00599 0.00000 -0.05246 -0.05173 1.32042 D60 -2.76745 -0.03086 0.00000 -0.03835 -0.03753 -2.80499 D61 -2.82810 -0.01979 0.00000 -0.01875 -0.01903 -2.84713 D62 -0.58998 -0.00823 0.00000 -0.02958 -0.03013 -0.62011 D63 1.55359 -0.03309 0.00000 -0.01547 -0.01593 1.53767 D64 0.00211 0.00081 0.00000 0.01247 0.01249 0.01460 D65 2.18353 0.00450 0.00000 0.01400 0.01391 2.19744 D66 -2.08856 0.00214 0.00000 0.01031 0.01039 -2.07817 D67 -2.17920 -0.00336 0.00000 0.00686 0.00698 -2.17222 D68 0.00222 0.00033 0.00000 0.00840 0.00840 0.01062 D69 2.01332 -0.00203 0.00000 0.00471 0.00489 2.01820 D70 2.09299 -0.00139 0.00000 0.01158 0.01150 2.10449 D71 -2.00878 0.00231 0.00000 0.01312 0.01292 -1.99586 D72 0.00232 -0.00006 0.00000 0.00943 0.00940 0.01172 D73 -0.10898 0.00422 0.00000 0.00420 0.00412 -0.10486 D74 -1.65666 0.03987 0.00000 0.05231 0.05227 -1.60438 D75 1.57717 0.09048 0.00000 -0.00985 -0.00967 1.56751 D76 1.54755 -0.03746 0.00000 -0.03791 -0.03812 1.50944 D77 -0.00013 -0.00181 0.00000 0.01020 0.01004 0.00991 D78 -3.04948 0.04881 0.00000 -0.05195 -0.05190 -3.10138 D79 -1.68610 -0.08469 0.00000 0.01179 0.01151 -1.67459 D80 3.04941 -0.04904 0.00000 0.05990 0.05967 3.10907 D81 0.00005 0.00157 0.00000 -0.00225 -0.00227 -0.00222 D82 -1.90252 -0.01995 0.00000 0.01264 0.01281 -1.88971 D83 1.23719 0.00633 0.00000 0.01809 0.01824 1.25543 D84 3.05237 -0.04266 0.00000 0.04802 0.04802 3.10039 D85 -0.09111 -0.01638 0.00000 0.05347 0.05346 -0.03765 D86 -0.00503 -0.00105 0.00000 0.00281 0.00277 -0.00226 D87 3.13468 0.02523 0.00000 0.00826 0.00820 -3.14030 D88 1.86642 0.01173 0.00000 -0.01617 -0.01639 1.85003 D89 -1.27309 -0.01538 0.00000 -0.01950 -0.01961 -1.29270 D90 0.00494 -0.00159 0.00000 0.00098 0.00106 0.00600 D91 -3.13458 -0.02871 0.00000 -0.00234 -0.00216 -3.13674 D92 -3.05227 0.04320 0.00000 -0.05495 -0.05529 -3.10755 D93 0.09140 0.01608 0.00000 -0.05828 -0.05851 0.03289 D94 -0.00800 0.00086 0.00000 0.00081 0.00070 -0.00730 D95 3.13195 0.02236 0.00000 0.00345 0.00325 3.13520 D96 0.00803 0.00010 0.00000 -0.00216 -0.00206 0.00597 D97 -3.13207 -0.02074 0.00000 -0.00648 -0.00637 -3.13843 Item Value Threshold Converged? Maximum Force 0.114399 0.000450 NO RMS Force 0.030150 0.000300 NO Maximum Displacement 0.134459 0.001800 NO RMS Displacement 0.040445 0.001200 NO Predicted change in Energy=-3.024442D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.270151 -0.768454 -0.924944 2 6 0 1.332345 -1.317763 0.017525 3 6 0 1.339982 1.372970 0.022331 4 6 0 2.268912 0.821898 -0.925816 5 1 0 3.326189 -1.030234 -0.635781 6 1 0 2.097364 -1.145330 -1.964531 7 1 0 3.327130 1.084497 -0.644367 8 1 0 2.085919 1.204659 -1.960529 9 6 0 1.186152 -0.765303 1.338714 10 1 0 0.257387 -1.132708 1.844759 11 1 0 2.065962 -1.037404 1.986105 12 6 0 1.201911 0.820314 1.343783 13 1 0 0.285189 1.200222 1.862477 14 1 0 2.093551 1.074246 1.981795 15 1 0 0.640199 2.159527 -0.283267 16 1 0 0.643439 -2.115451 -0.287846 17 6 0 -0.431847 -0.593298 -1.252712 18 1 0 -0.959806 -1.210443 -0.527335 19 6 0 -0.376172 0.760364 -1.356347 20 1 0 -0.843225 1.516472 -0.728009 21 6 0 0.437580 1.094115 -2.557007 22 6 0 0.342917 -1.168959 -2.387017 23 8 0 0.853637 -0.108514 -3.162961 24 8 0 0.796586 2.128566 -3.093583 25 8 0 0.609310 -2.297654 -2.764259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438565 0.000000 3 C 2.519572 2.690748 0.000000 4 C 1.590353 2.518968 1.437210 0.000000 5 H 1.125771 2.117757 3.186458 2.152289 0.000000 6 H 1.119210 2.131557 3.295919 2.231220 1.813515 7 H 2.151594 3.191884 2.115764 1.126054 2.114749 8 H 2.235968 3.292899 2.125203 1.118313 2.878884 9 C 2.509823 1.439487 2.515698 2.969793 2.923795 10 H 3.443132 2.128042 3.282024 3.942437 3.947294 11 H 2.930570 2.119458 3.192704 3.460850 2.909039 12 C 2.968576 2.519394 1.439002 2.507902 3.443219 13 H 3.947845 3.292512 2.128043 3.442799 4.523705 14 H 3.446138 3.187397 2.120519 2.923805 3.577700 15 H 3.411974 3.558242 1.096247 2.203367 4.184899 16 H 2.206012 1.097338 3.570780 3.417190 2.914774 17 C 2.727435 2.291446 2.937912 3.066552 3.833321 18 H 3.284215 2.358463 3.502168 3.835859 4.291153 19 C 3.086489 3.020789 2.285000 2.680599 4.175276 20 H 3.866882 3.649906 2.313006 3.194832 4.886535 21 C 3.080764 3.639502 2.746830 2.467521 4.067927 22 C 2.451997 2.604407 3.641497 3.131785 3.462078 23 O 2.729607 3.436123 3.546465 2.805974 3.653728 24 O 3.907316 4.673673 3.251942 2.928197 4.734733 25 O 2.912030 3.036658 4.666095 3.983184 3.676711 6 7 8 9 10 6 H 0.000000 7 H 2.868325 0.000000 8 H 2.350020 1.813098 0.000000 9 C 3.447630 3.455164 3.946560 0.000000 10 H 4.230410 4.531564 4.825664 1.119675 0.000000 11 H 3.952235 3.607270 4.539072 1.125709 1.816592 12 C 3.951017 2.922171 3.442044 1.585704 2.226522 13 H 4.840618 3.943484 4.225876 2.224714 2.333163 14 H 4.527695 2.901474 3.944488 2.149620 2.874182 15 H 3.983975 2.916449 2.411449 3.388734 3.938763 16 H 2.422046 4.191536 3.987700 2.182460 2.379669 17 C 2.684834 4.161128 3.173768 3.059901 3.218747 18 H 3.378767 4.863976 4.142850 2.878441 2.667289 19 C 3.181185 3.785025 2.573776 3.468698 3.772559 20 H 4.154664 4.193501 3.193151 3.687303 3.853393 21 C 2.849741 3.465224 1.756424 4.381145 4.936270 22 C 1.804754 4.125581 2.975569 3.841231 4.232796 23 O 2.014468 3.726226 2.165361 4.561471 5.146042 24 O 3.699348 3.673199 1.949306 5.307683 5.942547 25 O 2.044925 4.829019 3.884913 4.417604 4.766969 11 12 13 14 15 11 H 0.000000 12 C 2.147156 0.000000 13 H 2.862413 1.119712 0.000000 14 H 2.111835 1.125416 1.816667 0.000000 15 H 4.171717 2.180895 2.377081 2.901822 0.000000 16 H 2.890781 3.404823 3.968113 4.174717 4.274982 17 C 4.114149 3.377758 3.665414 4.429489 3.109204 18 H 3.937334 3.506861 3.615594 4.564923 3.738486 19 C 4.513089 3.128041 3.315373 4.164282 2.035231 20 H 4.727797 2.993249 2.843228 4.020355 1.676860 21 C 5.275877 3.984386 4.423384 4.831497 2.519137 22 C 4.702169 4.314388 4.865650 5.213752 3.948792 23 O 5.370797 4.614625 5.224075 5.422622 3.671812 24 O 6.118653 4.643924 5.068124 5.343517 2.814834 25 O 5.126015 5.191233 5.809206 6.008137 5.101248 16 17 18 19 20 16 H 0.000000 17 C 2.098608 0.000000 18 H 1.856553 1.088936 0.000000 19 C 3.232895 1.358764 2.216296 0.000000 20 H 3.949022 2.212617 2.736772 1.088414 0.000000 21 C 3.936088 2.303139 3.373906 1.488344 2.272461 22 C 2.322215 1.489393 2.270953 2.302532 3.372058 23 O 3.512587 2.352984 3.383689 2.351857 3.383624 24 O 5.089921 3.508048 4.562842 2.503064 2.942716 25 O 2.483341 2.504717 2.940745 3.507828 4.561110 21 22 23 24 25 21 C 0.000000 22 C 2.271422 0.000000 23 O 1.409468 1.409775 0.000000 24 O 1.219380 3.402752 2.238883 0.000000 25 O 3.402431 1.219520 2.238524 4.442403 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515825 0.707410 1.280618 2 6 0 1.240966 1.304288 0.190951 3 6 0 1.236658 -1.383932 0.074413 4 6 0 0.508435 -0.881217 1.206906 5 1 0 1.022676 0.922537 2.262547 6 1 0 -0.535301 1.085715 1.348809 7 1 0 1.006136 -1.190061 2.168627 8 1 0 -0.543083 -1.261255 1.229384 9 6 0 2.499223 0.766733 -0.256205 10 1 0 2.798994 1.178954 -1.253142 11 1 0 3.319003 1.002270 0.478441 12 6 0 2.501250 -0.817902 -0.314359 13 1 0 2.812980 -1.152683 -1.336367 14 1 0 3.312287 -1.108437 0.409775 15 1 0 0.786966 -2.139591 -0.580197 16 1 0 0.800046 2.130712 -0.380681 17 6 0 -0.376281 0.653491 -1.296229 18 1 0 0.223560 1.298223 -1.936771 19 6 0 -0.471149 -0.701881 -1.281841 20 1 0 0.041297 -1.432291 -1.905175 21 6 0 -1.474014 -1.079282 -0.248885 22 6 0 -1.318940 1.186703 -0.273796 23 8 0 -1.973598 0.099629 0.340337 24 8 0 -1.926674 -2.132096 0.167731 25 8 0 -1.626902 2.299897 0.117595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2483515 0.9058596 0.6779207 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 500.3175739450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.001014 -0.007468 -0.001462 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.588129432413E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033898206 0.016258037 0.017545102 2 6 -0.021550316 0.004372405 -0.008584678 3 6 -0.017699380 -0.001351407 -0.008916157 4 6 0.034249431 -0.015721361 0.017979493 5 1 0.000309726 -0.001752781 -0.000287074 6 1 0.032375465 -0.001804591 0.008858692 7 1 0.000407051 0.001697086 -0.000444688 8 1 0.033180927 -0.001278299 0.011660616 9 6 0.004168853 0.015707496 0.011887936 10 1 0.000112768 0.000188252 -0.000145968 11 1 -0.000503192 -0.003034187 -0.000294821 12 6 0.001985666 -0.016933411 0.010666304 13 1 0.000211257 -0.000123704 -0.000013433 14 1 -0.000301829 0.003086591 -0.000658884 15 1 0.018129858 0.021643710 0.009056199 16 1 0.014205498 -0.019635863 0.008843141 17 6 0.002592775 -0.032696641 0.008386567 18 1 -0.014620280 0.002278821 -0.005798509 19 6 0.002765674 0.027312403 0.006451736 20 1 -0.020733932 -0.002085268 -0.008952797 21 6 -0.033698230 -0.002098326 -0.015229250 22 6 -0.037605266 0.000405296 -0.016643199 23 8 -0.012242784 0.003782433 -0.018511927 24 8 -0.011076238 0.016704993 -0.016793737 25 8 -0.008561708 -0.014921685 -0.010060663 ------------------------------------------------------------------- Cartesian Forces: Max 0.037605266 RMS 0.014843720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080994936 RMS 0.020673603 Search for a saddle point. Step number 2 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03710 -0.00373 -0.00220 -0.00066 0.00598 Eigenvalues --- 0.00752 0.00970 0.01263 0.01327 0.02000 Eigenvalues --- 0.02498 0.02691 0.02911 0.03376 0.03574 Eigenvalues --- 0.03689 0.03713 0.03853 0.04016 0.04163 Eigenvalues --- 0.04449 0.04822 0.04859 0.05401 0.05768 Eigenvalues --- 0.06299 0.06427 0.06839 0.07224 0.07493 Eigenvalues --- 0.07981 0.08605 0.09272 0.09545 0.10340 Eigenvalues --- 0.11934 0.12619 0.13551 0.14880 0.16868 Eigenvalues --- 0.17957 0.22496 0.26536 0.27528 0.28735 Eigenvalues --- 0.31061 0.31642 0.31832 0.31963 0.33335 Eigenvalues --- 0.33749 0.34656 0.35086 0.35388 0.35469 Eigenvalues --- 0.36116 0.37747 0.38706 0.38791 0.41944 Eigenvalues --- 0.43533 0.46678 0.47467 0.54870 0.59422 Eigenvalues --- 0.67796 1.14627 1.20120 1.59731 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D5 D40 1 -0.42349 -0.40119 -0.17980 0.17252 -0.17013 D49 D2 D42 D51 D24 1 0.16729 0.16491 -0.16212 0.16127 -0.15918 RFO step: Lambda0=7.318754278D-03 Lambda=-5.81558647D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.05633838 RMS(Int)= 0.00267586 Iteration 2 RMS(Cart)= 0.00468696 RMS(Int)= 0.00044665 Iteration 3 RMS(Cart)= 0.00000543 RMS(Int)= 0.00044663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71849 0.03295 0.00000 0.00311 0.00369 2.72219 R2 3.00533 0.00612 0.00000 0.00939 0.00918 3.01451 R3 2.12740 0.00062 0.00000 -0.00104 -0.00104 2.12636 R4 2.11500 -0.01262 0.00000 0.00117 0.00117 2.11617 R5 2.72024 0.00206 0.00000 0.00243 0.00253 2.72277 R6 2.07367 0.00289 0.00000 -0.00226 -0.00226 2.07141 R7 4.33021 0.07361 0.00000 0.12106 0.12126 4.45147 R8 2.71593 0.03334 0.00000 0.00575 0.00501 2.72094 R9 2.71932 0.00382 0.00000 0.00334 0.00331 2.72263 R10 2.07161 0.00143 0.00000 -0.00754 -0.00754 2.06406 R11 4.31802 0.08099 0.00000 0.23461 0.23449 4.55251 R12 2.12793 0.00067 0.00000 0.00196 0.00196 2.12989 R13 2.11330 -0.01666 0.00000 0.00659 0.00659 2.11989 R14 2.11588 -0.00022 0.00000 -0.00128 -0.00128 2.11460 R15 2.12728 0.00017 0.00000 0.00191 0.00191 2.12919 R16 2.99655 -0.03066 0.00000 -0.00199 -0.00192 2.99463 R17 2.11595 -0.00022 0.00000 0.00084 0.00084 2.11679 R18 2.12673 0.00008 0.00000 -0.00241 -0.00241 2.12432 R19 2.05779 0.00193 0.00000 -0.00039 -0.00039 2.05740 R20 2.56769 0.05501 0.00000 0.00217 0.00215 2.56985 R21 2.81455 0.00623 0.00000 0.00043 0.00030 2.81485 R22 2.05681 0.00228 0.00000 -0.00046 -0.00046 2.05634 R23 2.81256 0.00653 0.00000 -0.01943 -0.01937 2.79319 R24 2.66351 0.00132 0.00000 0.01080 0.01096 2.67447 R25 2.30429 0.01830 0.00000 -0.00086 -0.00086 2.30343 R26 2.66409 0.00743 0.00000 -0.00445 -0.00441 2.65968 R27 2.30456 0.01505 0.00000 0.00103 0.00103 2.30558 A1 1.96243 0.00133 0.00000 -0.00074 -0.00055 1.96187 A2 1.93312 -0.00791 0.00000 0.00182 0.00169 1.93481 A3 1.95985 0.01503 0.00000 0.01259 0.01258 1.97244 A4 1.80637 0.00742 0.00000 -0.00098 -0.00092 1.80546 A5 1.91357 -0.00859 0.00000 -0.01574 -0.01589 1.89768 A6 1.88084 -0.00862 0.00000 0.00187 0.00181 1.88266 A7 2.11878 -0.02977 0.00000 -0.01698 -0.01767 2.10110 A8 2.09962 0.03932 0.00000 0.00094 0.00095 2.10057 A9 1.58880 0.06571 0.00000 0.01827 0.01904 1.60785 A10 2.06082 -0.00768 0.00000 0.01855 0.01884 2.07966 A11 1.88520 -0.03522 0.00000 0.02101 0.02061 1.90582 A12 1.15077 -0.00210 0.00000 -0.01073 -0.01075 1.14003 A13 2.11833 -0.03237 0.00000 -0.04616 -0.04655 2.07177 A14 2.09878 0.04285 0.00000 0.03680 0.03601 2.13479 A15 1.55539 0.06793 0.00000 0.00683 0.00768 1.56307 A16 2.06043 -0.00833 0.00000 0.00547 0.00586 2.06630 A17 1.95956 -0.03695 0.00000 0.02555 0.02493 1.98449 A18 1.09813 -0.00118 0.00000 -0.04290 -0.04203 1.05609 A19 1.96446 0.00186 0.00000 0.00876 0.00736 1.97182 A20 1.80527 0.00701 0.00000 -0.00284 -0.00237 1.80290 A21 1.92080 -0.00967 0.00000 -0.02619 -0.02627 1.89453 A22 1.93168 -0.00709 0.00000 -0.01711 -0.01662 1.91505 A23 1.95347 0.01495 0.00000 0.04292 0.04343 1.99690 A24 1.88096 -0.00848 0.00000 -0.01062 -0.01091 1.87006 A25 1.95317 -0.00324 0.00000 0.00417 0.00481 1.95798 A26 1.93445 -0.00464 0.00000 -0.01259 -0.01236 1.92209 A27 1.96676 0.01208 0.00000 0.01289 0.01101 1.97777 A28 1.88501 0.00156 0.00000 0.00002 -0.00022 1.88479 A29 1.91231 -0.00197 0.00000 0.00530 0.00570 1.91801 A30 1.80503 -0.00417 0.00000 -0.01138 -0.01069 1.79434 A31 1.96281 0.01495 0.00000 -0.00053 -0.00253 1.96029 A32 1.95373 -0.00459 0.00000 -0.00306 -0.00283 1.95091 A33 1.93684 -0.00493 0.00000 0.00677 0.00743 1.94428 A34 1.90987 -0.00271 0.00000 -0.01553 -0.01469 1.89518 A35 1.80833 -0.00515 0.00000 0.01041 0.01077 1.81910 A36 1.88544 0.00204 0.00000 0.00284 0.00262 1.88805 A37 1.39472 -0.02053 0.00000 0.01144 0.01207 1.40680 A38 1.90256 -0.00514 0.00000 -0.01501 -0.01547 1.88709 A39 1.47011 0.05907 0.00000 0.02875 0.02890 1.49901 A40 2.25918 0.01154 0.00000 0.00965 0.00917 2.26835 A41 2.14180 -0.00204 0.00000 -0.00329 -0.00361 2.13819 A42 1.88142 -0.01069 0.00000 -0.00750 -0.00712 1.87430 A43 1.82539 -0.00924 0.00000 0.00208 0.00123 1.82661 A44 1.35689 -0.01370 0.00000 -0.00736 -0.00696 1.34993 A45 1.58678 0.05788 0.00000 -0.04826 -0.04723 1.53954 A46 2.25295 0.00967 0.00000 -0.02701 -0.02744 2.22551 A47 1.88319 -0.00675 0.00000 0.01047 0.01005 1.89324 A48 2.14665 -0.00385 0.00000 0.01819 0.01734 2.16399 A49 1.89323 0.00668 0.00000 -0.00440 -0.00437 1.88886 A50 2.35490 -0.00608 0.00000 0.00070 0.00068 2.35558 A51 2.03505 -0.00061 0.00000 0.00370 0.00368 2.03874 A52 1.89325 0.00751 0.00000 0.00181 0.00152 1.89477 A53 2.35596 -0.00646 0.00000 -0.00094 -0.00083 2.35512 A54 2.03397 -0.00109 0.00000 -0.00090 -0.00078 2.03319 A55 1.87366 0.00327 0.00000 -0.00047 -0.00047 1.87319 D1 -0.74075 -0.01462 0.00000 -0.01426 -0.01419 -0.75495 D2 2.30338 0.00790 0.00000 0.01743 0.01736 2.32074 D3 1.21266 -0.02110 0.00000 0.01862 0.01813 1.23079 D4 1.27077 -0.00960 0.00000 -0.01478 -0.01460 1.25617 D5 -1.96829 0.01292 0.00000 0.01691 0.01696 -1.95133 D6 -3.05900 -0.01609 0.00000 0.01811 0.01772 -3.04128 D7 -2.90872 -0.01591 0.00000 -0.00253 -0.00235 -2.91106 D8 0.13542 0.00661 0.00000 0.02916 0.02921 0.16463 D9 -0.95530 -0.02239 0.00000 0.03036 0.02997 -0.92533 D10 0.00854 -0.00085 0.00000 0.02222 0.02192 0.03046 D11 2.09408 -0.00409 0.00000 0.00447 0.00430 2.09838 D12 -2.18349 -0.01443 0.00000 -0.02053 -0.02027 -2.20375 D13 -2.07838 0.00340 0.00000 0.02102 0.02074 -2.05763 D14 0.00716 0.00016 0.00000 0.00327 0.00312 0.01029 D15 2.01279 -0.01017 0.00000 -0.02173 -0.02144 1.99134 D16 2.20188 0.01323 0.00000 0.02613 0.02584 2.22772 D17 -1.99577 0.00998 0.00000 0.00837 0.00823 -1.98754 D18 0.00985 -0.00035 0.00000 -0.01663 -0.01634 -0.00649 D19 2.89388 0.02313 0.00000 -0.02921 -0.02920 2.86469 D20 -1.28392 0.01970 0.00000 -0.03506 -0.03476 -1.31867 D21 0.72945 0.01899 0.00000 -0.04938 -0.04930 0.68015 D22 -0.15235 -0.00149 0.00000 -0.05932 -0.05944 -0.21179 D23 1.95304 -0.00492 0.00000 -0.06517 -0.06500 1.88804 D24 -2.31678 -0.00563 0.00000 -0.07948 -0.07954 -2.39632 D25 1.10060 -0.02118 0.00000 -0.05897 -0.05897 1.04163 D26 -3.07720 -0.02462 0.00000 -0.06482 -0.06453 3.14145 D27 -1.06384 -0.02532 0.00000 -0.07913 -0.07907 -1.14291 D28 2.98312 0.01710 0.00000 -0.05146 -0.05177 2.93136 D29 -1.05901 0.02294 0.00000 -0.03852 -0.03931 -1.09832 D30 0.80614 0.03109 0.00000 -0.03696 -0.03762 0.76852 D31 -1.14239 0.00307 0.00000 -0.05741 -0.05766 -1.20005 D32 1.09866 0.00892 0.00000 -0.04447 -0.04520 1.05346 D33 2.96382 0.01707 0.00000 -0.04292 -0.04351 2.92030 D34 0.83642 0.00641 0.00000 -0.04588 -0.04569 0.79073 D35 3.07747 0.01226 0.00000 -0.03294 -0.03323 3.04424 D36 -1.34056 0.02041 0.00000 -0.03138 -0.03154 -1.37211 D37 0.73646 0.01389 0.00000 0.03202 0.03159 0.76805 D38 -1.27402 0.00854 0.00000 0.04108 0.04064 -1.23338 D39 2.91064 0.01414 0.00000 0.03748 0.03704 2.94768 D40 -2.28894 -0.00766 0.00000 0.07139 0.07187 -2.21706 D41 1.98377 -0.01300 0.00000 0.08045 0.08092 2.06469 D42 -0.11476 -0.00741 0.00000 0.07686 0.07732 -0.03744 D43 -1.28393 0.02185 0.00000 0.00949 0.00983 -1.27410 D44 2.98878 0.01650 0.00000 0.01855 0.01888 3.00766 D45 0.89025 0.02209 0.00000 0.01495 0.01528 0.90553 D46 -0.74879 -0.01860 0.00000 -0.09754 -0.09700 -0.84579 D47 -2.90742 -0.02286 0.00000 -0.07427 -0.07369 -2.98110 D48 1.26778 -0.01888 0.00000 -0.08053 -0.08029 1.18750 D49 2.27908 0.00585 0.00000 -0.13395 -0.13355 2.14553 D50 0.12045 0.00159 0.00000 -0.11069 -0.11024 0.01021 D51 -1.98753 0.00556 0.00000 -0.11694 -0.11684 -2.10437 D52 1.05434 0.02472 0.00000 -0.09626 -0.09645 0.95788 D53 -1.10429 0.02046 0.00000 -0.07300 -0.07314 -1.17743 D54 3.07091 0.02443 0.00000 -0.07926 -0.07974 2.99117 D55 1.25415 -0.02318 0.00000 -0.05066 -0.05062 1.20353 D56 -2.80202 -0.01469 0.00000 -0.07998 -0.08028 -2.88230 D57 -0.64425 -0.03143 0.00000 -0.04823 -0.04825 -0.69250 D58 -0.90659 -0.01057 0.00000 -0.00924 -0.00887 -0.91547 D59 1.32042 -0.00208 0.00000 -0.03855 -0.03853 1.28189 D60 -2.80499 -0.01882 0.00000 -0.00680 -0.00651 -2.81149 D61 -2.84713 -0.01511 0.00000 0.00478 0.00513 -2.84200 D62 -0.62011 -0.00662 0.00000 -0.02454 -0.02453 -0.64464 D63 1.53767 -0.02336 0.00000 0.00721 0.00750 1.54516 D64 0.01460 0.00057 0.00000 0.10368 0.10410 0.11870 D65 2.19744 0.00335 0.00000 0.08764 0.08784 2.28527 D66 -2.07817 0.00193 0.00000 0.08941 0.08979 -1.98838 D67 -2.17222 -0.00252 0.00000 0.08474 0.08504 -2.08717 D68 0.01062 0.00026 0.00000 0.06870 0.06878 0.07940 D69 2.01820 -0.00116 0.00000 0.07048 0.07073 2.08893 D70 2.10449 -0.00136 0.00000 0.08817 0.08826 2.19275 D71 -1.99586 0.00141 0.00000 0.07213 0.07199 -1.92387 D72 0.01172 0.00000 0.00000 0.07390 0.07394 0.08567 D73 -0.10486 0.00292 0.00000 0.05026 0.04960 -0.05526 D74 -1.60438 0.02618 0.00000 0.06368 0.06311 -1.54127 D75 1.56751 0.06086 0.00000 0.00140 0.00138 1.56889 D76 1.50944 -0.02471 0.00000 0.05678 0.05627 1.56571 D77 0.00991 -0.00145 0.00000 0.07020 0.06979 0.07970 D78 -3.10138 0.03323 0.00000 0.00793 0.00805 -3.09333 D79 -1.67459 -0.05704 0.00000 0.02588 0.02511 -1.64948 D80 3.10907 -0.03378 0.00000 0.03930 0.03863 -3.13549 D81 -0.00222 0.00090 0.00000 -0.02298 -0.02311 -0.02533 D82 -1.88971 -0.01276 0.00000 0.02397 0.02425 -1.86546 D83 1.25543 0.00453 0.00000 0.03664 0.03699 1.29243 D84 3.10039 -0.02940 0.00000 -0.01100 -0.01117 3.08922 D85 -0.03765 -0.01210 0.00000 0.00167 0.00158 -0.03608 D86 -0.00226 -0.00015 0.00000 0.01697 0.01676 0.01450 D87 -3.14030 0.01715 0.00000 0.02964 0.02950 -3.11080 D88 1.85003 0.00784 0.00000 0.00861 0.00809 1.85813 D89 -1.29270 -0.01042 0.00000 0.01535 0.01516 -1.27754 D90 0.00600 -0.00135 0.00000 0.02169 0.02196 0.02796 D91 -3.13674 -0.01961 0.00000 0.02844 0.02904 -3.10770 D92 -3.10755 0.03046 0.00000 -0.03499 -0.03615 3.13948 D93 0.03289 0.01220 0.00000 -0.02825 -0.02908 0.00382 D94 -0.00730 0.00119 0.00000 -0.01065 -0.01091 -0.01821 D95 3.13520 0.01566 0.00000 -0.01599 -0.01652 3.11868 D96 0.00597 -0.00068 0.00000 -0.00313 -0.00291 0.00305 D97 -3.13843 -0.01437 0.00000 -0.01315 -0.01299 3.13176 Item Value Threshold Converged? Maximum Force 0.080995 0.000450 NO RMS Force 0.020674 0.000300 NO Maximum Displacement 0.242669 0.001800 NO RMS Displacement 0.058622 0.001200 NO Predicted change in Energy=-2.186285D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291480 -0.775472 -0.879558 2 6 0 1.323119 -1.309493 0.043585 3 6 0 1.359794 1.396909 0.028112 4 6 0 2.293858 0.819562 -0.903230 5 1 0 3.337894 -1.033897 -0.556520 6 1 0 2.152320 -1.150397 -1.925541 7 1 0 3.346660 1.081814 -0.598007 8 1 0 2.162215 1.160909 -1.963695 9 6 0 1.169033 -0.730656 1.354001 10 1 0 0.214410 -1.045748 1.845498 11 1 0 2.022816 -1.043997 2.019108 12 6 0 1.281837 0.850004 1.358749 13 1 0 0.413604 1.268183 1.929755 14 1 0 2.219117 1.058337 1.943383 15 1 0 0.612367 2.133320 -0.275322 16 1 0 0.652815 -2.120338 -0.264239 17 6 0 -0.476813 -0.634421 -1.317831 18 1 0 -1.011018 -1.283199 -0.625700 19 6 0 -0.456251 0.722594 -1.404009 20 1 0 -0.932685 1.436337 -0.734909 21 6 0 0.376914 1.105737 -2.563232 22 6 0 0.324712 -1.164950 -2.455751 23 8 0 0.827673 -0.077873 -3.194793 24 8 0 0.737473 2.161953 -3.053313 25 8 0 0.607423 -2.278882 -2.865366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440519 0.000000 3 C 2.532024 2.706695 0.000000 4 C 1.595212 2.524216 1.439862 0.000000 5 H 1.125219 2.120235 3.188022 2.155349 0.000000 6 H 1.119828 2.142509 3.306603 2.223936 1.814766 7 H 2.154574 3.197610 2.106880 1.127089 2.116136 8 H 2.222978 3.291830 2.160294 1.121799 2.859988 9 C 2.500137 1.440828 2.514141 2.960321 2.906201 10 H 3.437034 2.132062 3.252902 3.919055 3.940303 11 H 2.923449 2.112523 3.218957 3.476547 2.891953 12 C 2.944753 2.528792 1.440755 2.478237 3.383003 13 H 3.949074 3.321034 2.127931 3.429638 4.475780 14 H 3.367060 3.165227 2.126341 2.857587 3.446537 15 H 3.412565 3.529850 1.092255 2.224329 4.187939 16 H 2.207375 1.096144 3.599488 3.427002 2.911259 17 C 2.806318 2.355617 3.051391 3.156354 3.910391 18 H 3.350929 2.428339 3.637472 3.926937 4.356601 19 C 3.173213 3.064486 2.409086 2.797013 4.266033 20 H 3.912578 3.637897 2.416447 3.289274 4.936772 21 C 3.168480 3.677518 2.786736 2.551897 4.168012 22 C 2.550343 2.695254 3.715386 3.197834 3.564199 23 O 2.826603 3.499922 3.584028 2.864673 3.765059 24 O 3.970971 4.688784 3.235391 2.974425 4.817636 25 O 3.006613 3.148640 4.738113 4.036632 3.786321 6 7 8 9 10 6 H 0.000000 7 H 2.858594 0.000000 8 H 2.311642 1.809493 0.000000 9 C 3.449411 3.440559 3.946079 0.000000 10 H 4.241131 4.506466 4.813859 1.118999 0.000000 11 H 3.948209 3.622283 4.554532 1.126719 1.816721 12 C 3.942830 2.854142 3.451139 1.584687 2.229395 13 H 4.871958 3.876484 4.269438 2.213035 2.324017 14 H 4.455507 2.780390 3.908838 2.156512 2.907853 15 H 3.984655 2.947227 2.489622 3.341696 3.842229 16 H 2.439104 4.197854 3.991618 2.194629 2.407890 17 C 2.747341 4.252358 3.256504 3.139546 3.263990 18 H 3.422563 4.958166 4.222950 2.996188 2.768551 19 C 3.253419 3.903948 2.713252 3.515694 3.759803 20 H 4.198340 4.296187 3.341285 3.671052 3.759664 21 C 2.940893 3.561189 1.884089 4.398239 4.908380 22 C 1.903020 4.198968 3.004689 3.926283 4.304314 23 O 2.125088 3.799140 2.197996 4.608056 5.168889 24 O 3.774297 3.742069 2.054081 5.289409 5.878885 25 O 2.131539 4.892710 3.881050 4.529400 4.885419 11 12 13 14 15 11 H 0.000000 12 C 2.138309 0.000000 13 H 2.818462 1.120156 0.000000 14 H 2.112837 1.124141 1.817718 0.000000 15 H 4.165228 2.182952 2.377043 2.942768 0.000000 16 H 2.872122 3.442773 4.043872 4.175029 4.253865 17 C 4.189398 3.529935 3.867758 4.557299 3.151750 18 H 4.031920 3.707529 3.881938 4.745182 3.798783 19 C 4.580868 3.266499 3.488309 4.298296 2.099054 20 H 4.740428 3.103433 2.990184 4.153310 1.756187 21 C 5.322423 4.033140 4.496072 4.868833 2.519107 22 C 4.787750 4.418884 5.016044 5.280545 3.964292 23 O 5.435672 4.669257 5.314537 5.443155 3.668657 24 O 6.136748 4.635065 5.072935 5.327307 2.780954 25 O 5.233199 5.299803 5.967614 6.071133 5.116237 16 17 18 19 20 16 H 0.000000 17 C 2.143376 0.000000 18 H 1.897313 1.088730 0.000000 19 C 3.257509 1.359904 2.221877 0.000000 20 H 3.922407 2.199013 2.722855 1.088170 0.000000 21 C 3.971025 2.303914 3.374522 1.478093 2.273128 22 C 2.413119 1.489553 2.268755 2.297584 3.362892 23 O 3.576365 2.352534 3.381396 2.344380 3.382709 24 O 5.111175 3.508004 4.562849 2.493377 2.948040 25 O 2.606350 2.504932 2.937149 3.503687 4.551223 21 22 23 24 25 21 C 0.000000 22 C 2.273828 0.000000 23 O 1.415268 1.407441 0.000000 24 O 1.218924 3.405251 2.246101 0.000000 25 O 3.405886 1.220063 2.236397 4.446712 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588122 0.746285 1.281088 2 6 0 1.235274 1.347456 0.143159 3 6 0 1.308224 -1.357255 0.069595 4 6 0 0.612370 -0.847668 1.222552 5 1 0 1.145628 0.981766 2.229694 6 1 0 -0.471133 1.085218 1.411918 7 1 0 1.169354 -1.133086 2.159908 8 1 0 -0.438182 -1.224884 1.334275 9 6 0 2.486527 0.824838 -0.343896 10 1 0 2.724596 1.190332 -1.374379 11 1 0 3.327981 1.134743 0.338312 12 6 0 2.564483 -0.757363 -0.301509 13 1 0 2.921911 -1.124027 -1.297778 14 1 0 3.363197 -0.974338 0.459197 15 1 0 0.855618 -2.079354 -0.613591 16 1 0 0.751709 2.167856 -0.399649 17 6 0 -0.498705 0.681211 -1.305415 18 1 0 0.025369 1.373594 -1.962139 19 6 0 -0.537689 -0.678041 -1.321436 20 1 0 0.017777 -1.349227 -1.973417 21 6 0 -1.450812 -1.133069 -0.251897 22 6 0 -1.425488 1.140544 -0.233570 23 8 0 -1.989772 0.009674 0.385790 24 8 0 -1.808699 -2.218795 0.171059 25 8 0 -1.787488 2.227844 0.185104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2336239 0.8748143 0.6627999 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.8558430860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 -0.001461 -0.012615 -0.019941 Ang= -2.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.355729982717E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020272328 0.011652320 0.013638261 2 6 -0.012795969 0.005181532 -0.008484587 3 6 -0.009408436 -0.009742892 -0.007152017 4 6 0.023743398 -0.008050095 0.010531493 5 1 0.000129007 -0.001008961 -0.000007898 6 1 0.021154899 -0.002255222 0.006872827 7 1 0.000289819 0.000796370 -0.000341314 8 1 0.020466556 0.000667854 0.010213634 9 6 0.006003996 0.008700145 0.007837701 10 1 -0.000197396 0.000056685 -0.000525138 11 1 -0.000861161 -0.002408125 0.000318324 12 6 -0.003336229 -0.009547033 0.007102425 13 1 0.000638107 0.000247828 0.000484829 14 1 0.000211793 0.002147439 -0.000958313 15 1 0.012724823 0.017131956 0.004172085 16 1 0.009797584 -0.012991880 0.006459777 17 6 0.001303009 -0.019241705 0.003349521 18 1 -0.010277413 0.002023826 -0.003977761 19 6 -0.000415887 0.014272651 0.014487807 20 1 -0.014509074 0.000333999 -0.007257368 21 6 -0.021479999 -0.001961209 -0.014558075 22 6 -0.024944102 -0.002689452 -0.012520450 23 8 -0.007160107 0.005016796 -0.012246065 24 8 -0.006367640 0.010586072 -0.011293455 25 8 -0.004981904 -0.008918898 -0.006146246 ------------------------------------------------------------------- Cartesian Forces: Max 0.024944102 RMS 0.009940534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053215215 RMS 0.013540165 Search for a saddle point. Step number 3 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03430 -0.00302 -0.00107 0.00402 0.00738 Eigenvalues --- 0.00930 0.01003 0.01325 0.01329 0.02015 Eigenvalues --- 0.02507 0.02694 0.02927 0.03382 0.03587 Eigenvalues --- 0.03693 0.03717 0.03851 0.04016 0.04160 Eigenvalues --- 0.04463 0.04814 0.04856 0.05398 0.05774 Eigenvalues --- 0.06303 0.06423 0.06837 0.07222 0.07490 Eigenvalues --- 0.07913 0.08619 0.09266 0.09559 0.10304 Eigenvalues --- 0.11945 0.12607 0.13539 0.14859 0.16854 Eigenvalues --- 0.17936 0.22488 0.26534 0.27518 0.28715 Eigenvalues --- 0.31059 0.31642 0.31830 0.31963 0.33327 Eigenvalues --- 0.33747 0.34649 0.35081 0.35388 0.35463 Eigenvalues --- 0.36112 0.37745 0.38704 0.38779 0.41940 Eigenvalues --- 0.43529 0.46654 0.47466 0.54846 0.59359 Eigenvalues --- 0.67782 1.14358 1.20119 1.56853 Eigenvectors required to have negative eigenvalues: R7 R11 D24 D5 D23 1 -0.41352 -0.40335 -0.19102 0.18367 -0.17731 D2 D8 D41 D40 D61 1 0.17526 0.16702 -0.16195 -0.15375 -0.14896 RFO step: Lambda0=2.680472874D-03 Lambda=-3.05038087D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.06252413 RMS(Int)= 0.00158874 Iteration 2 RMS(Cart)= 0.00201018 RMS(Int)= 0.00063792 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00063792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72219 0.02000 0.00000 0.00028 0.00006 2.72225 R2 3.01451 0.00361 0.00000 0.00285 0.00231 3.01683 R3 2.12636 0.00035 0.00000 0.00180 0.00180 2.12816 R4 2.11617 -0.00829 0.00000 0.00429 0.00429 2.12046 R5 2.72277 0.00056 0.00000 0.00265 0.00304 2.72581 R6 2.07141 0.00181 0.00000 -0.00003 -0.00003 2.07138 R7 4.45147 0.04908 0.00000 0.20169 0.20225 4.65372 R8 2.72094 0.01902 0.00000 -0.00099 -0.00117 2.71977 R9 2.72263 0.00194 0.00000 0.00292 0.00243 2.72507 R10 2.06406 0.00168 0.00000 -0.00453 -0.00453 2.05953 R11 4.55251 0.05322 0.00000 0.15743 0.15721 4.70972 R12 2.12989 0.00036 0.00000 -0.00006 -0.00006 2.12983 R13 2.11989 -0.01185 0.00000 -0.00874 -0.00874 2.11115 R14 2.11460 -0.00008 0.00000 -0.00061 -0.00061 2.11399 R15 2.12919 0.00021 0.00000 0.00129 0.00129 2.13048 R16 2.99463 -0.02007 0.00000 -0.00695 -0.00705 2.98757 R17 2.11679 -0.00015 0.00000 0.00026 0.00026 2.11704 R18 2.12432 0.00008 0.00000 -0.00030 -0.00030 2.12402 R19 2.05740 0.00131 0.00000 -0.00041 -0.00041 2.05699 R20 2.56985 0.03442 0.00000 0.00058 0.00114 2.57098 R21 2.81485 0.00544 0.00000 -0.00744 -0.00737 2.80748 R22 2.05634 0.00211 0.00000 -0.00090 -0.00090 2.05545 R23 2.79319 0.00822 0.00000 0.02267 0.02250 2.81569 R24 2.67447 -0.00057 0.00000 -0.01385 -0.01381 2.66066 R25 2.30343 0.01183 0.00000 0.00183 0.00183 2.30526 R26 2.65968 0.00588 0.00000 0.00601 0.00620 2.66587 R27 2.30558 0.00905 0.00000 -0.00067 -0.00067 2.30492 A1 1.96187 0.00133 0.00000 0.00888 0.00799 1.96986 A2 1.93481 -0.00525 0.00000 -0.00488 -0.00480 1.93001 A3 1.97244 0.00924 0.00000 0.00010 0.00023 1.97266 A4 1.80546 0.00481 0.00000 -0.00926 -0.00902 1.79644 A5 1.89768 -0.00531 0.00000 0.01613 0.01638 1.91406 A6 1.88266 -0.00563 0.00000 -0.01230 -0.01238 1.87028 A7 2.10110 -0.01967 0.00000 0.00684 0.00653 2.10763 A8 2.10057 0.02563 0.00000 0.01472 0.01485 2.11542 A9 1.60785 0.04356 0.00000 0.00922 0.01001 1.61786 A10 2.07966 -0.00506 0.00000 -0.02360 -0.02398 2.05568 A11 1.90582 -0.02239 0.00000 -0.01781 -0.01899 1.88683 A12 1.14003 -0.00121 0.00000 -0.02187 -0.02177 1.11826 A13 2.07177 -0.02077 0.00000 -0.04047 -0.04111 2.03066 A14 2.13479 0.02847 0.00000 0.01339 0.01327 2.14806 A15 1.56307 0.04475 0.00000 0.00316 0.00440 1.56747 A16 2.06630 -0.00569 0.00000 0.03495 0.03422 2.10052 A17 1.98449 -0.02345 0.00000 0.06474 0.06398 2.04847 A18 1.05609 -0.00130 0.00000 -0.00067 -0.00104 1.05506 A19 1.97182 0.00013 0.00000 -0.01181 -0.01255 1.95928 A20 1.80290 0.00482 0.00000 -0.00732 -0.00728 1.79562 A21 1.89453 -0.00494 0.00000 0.04571 0.04610 1.94063 A22 1.91505 -0.00399 0.00000 0.00528 0.00550 1.92055 A23 1.99690 0.00869 0.00000 -0.03173 -0.03148 1.96542 A24 1.87006 -0.00546 0.00000 0.00300 0.00270 1.87275 A25 1.95798 -0.00193 0.00000 0.00323 0.00394 1.96192 A26 1.92209 -0.00304 0.00000 -0.00088 -0.00021 1.92188 A27 1.97777 0.00717 0.00000 -0.01152 -0.01403 1.96374 A28 1.88479 0.00080 0.00000 -0.00489 -0.00528 1.87951 A29 1.91801 -0.00123 0.00000 0.01421 0.01475 1.93276 A30 1.79434 -0.00203 0.00000 -0.00039 0.00067 1.79501 A31 1.96029 0.00931 0.00000 0.00356 -0.00045 1.95983 A32 1.95091 -0.00292 0.00000 0.00188 0.00316 1.95407 A33 1.94428 -0.00326 0.00000 -0.00756 -0.00675 1.93752 A34 1.89518 -0.00114 0.00000 -0.00989 -0.00890 1.88628 A35 1.81910 -0.00338 0.00000 0.01133 0.01296 1.83207 A36 1.88805 0.00122 0.00000 0.00103 0.00045 1.88851 A37 1.40680 -0.01249 0.00000 -0.00170 -0.00205 1.40475 A38 1.88709 -0.00349 0.00000 -0.01192 -0.01224 1.87485 A39 1.49901 0.03800 0.00000 -0.02715 -0.02603 1.47299 A40 2.26835 0.00696 0.00000 -0.01206 -0.01239 2.25595 A41 2.13819 -0.00178 0.00000 0.00269 0.00250 2.14070 A42 1.87430 -0.00652 0.00000 0.01232 0.01191 1.88621 A43 1.82661 -0.00594 0.00000 -0.01431 -0.01473 1.81188 A44 1.34993 -0.00960 0.00000 0.02626 0.02730 1.37723 A45 1.53954 0.03826 0.00000 0.04009 0.04005 1.57959 A46 2.22551 0.00759 0.00000 0.03646 0.03588 2.26139 A47 1.89324 -0.00511 0.00000 -0.01639 -0.01630 1.87694 A48 2.16399 -0.00182 0.00000 -0.01823 -0.01962 2.14437 A49 1.88886 0.00459 0.00000 0.00744 0.00709 1.89594 A50 2.35558 -0.00287 0.00000 0.00750 0.00766 2.36324 A51 2.03874 -0.00166 0.00000 -0.01490 -0.01474 2.02400 A52 1.89477 0.00499 0.00000 -0.00215 -0.00216 1.89261 A53 2.35512 -0.00443 0.00000 0.00705 0.00700 2.36212 A54 2.03319 -0.00069 0.00000 -0.00469 -0.00474 2.02845 A55 1.87319 0.00208 0.00000 -0.00014 -0.00015 1.87304 D1 -0.75495 -0.01018 0.00000 0.00872 0.00937 -0.74557 D2 2.32074 0.00548 0.00000 -0.02848 -0.02835 2.29239 D3 1.23079 -0.01425 0.00000 -0.00451 -0.00482 1.22596 D4 1.25617 -0.00671 0.00000 -0.00044 -0.00002 1.25615 D5 -1.95133 0.00895 0.00000 -0.03763 -0.03774 -1.98907 D6 -3.04128 -0.01078 0.00000 -0.01366 -0.01422 -3.05550 D7 -2.91106 -0.01132 0.00000 -0.01984 -0.01926 -2.93032 D8 0.16463 0.00435 0.00000 -0.05703 -0.05698 0.10765 D9 -0.92533 -0.01538 0.00000 -0.03306 -0.03346 -0.95879 D10 0.03046 -0.00088 0.00000 0.00516 0.00477 0.03522 D11 2.09838 -0.00264 0.00000 0.00111 0.00080 2.09918 D12 -2.20375 -0.00853 0.00000 0.01953 0.01942 -2.18434 D13 -2.05763 0.00178 0.00000 0.01212 0.01199 -2.04564 D14 0.01029 0.00002 0.00000 0.00807 0.00803 0.01831 D15 1.99134 -0.00588 0.00000 0.02648 0.02664 2.01798 D16 2.22772 0.00807 0.00000 0.02382 0.02369 2.25141 D17 -1.98754 0.00631 0.00000 0.01977 0.01972 -1.96782 D18 -0.00649 0.00042 0.00000 0.03818 0.03834 0.03185 D19 2.86469 0.01553 0.00000 -0.07508 -0.07513 2.78956 D20 -1.31867 0.01317 0.00000 -0.07974 -0.07935 -1.39803 D21 0.68015 0.01300 0.00000 -0.08769 -0.08697 0.59318 D22 -0.21179 -0.00111 0.00000 -0.03976 -0.04008 -0.25186 D23 1.88804 -0.00346 0.00000 -0.04441 -0.04430 1.84374 D24 -2.39632 -0.00364 0.00000 -0.05236 -0.05192 -2.44824 D25 1.04163 -0.01403 0.00000 -0.07787 -0.07782 0.96381 D26 3.14145 -0.01638 0.00000 -0.08252 -0.08204 3.05941 D27 -1.14291 -0.01656 0.00000 -0.09047 -0.08966 -1.23256 D28 2.93136 0.01092 0.00000 0.05281 0.05288 2.98424 D29 -1.09832 0.01449 0.00000 0.03899 0.03875 -1.05956 D30 0.76852 0.01970 0.00000 0.04297 0.04310 0.81162 D31 -1.20005 0.00250 0.00000 0.05949 0.05913 -1.14092 D32 1.05346 0.00606 0.00000 0.04567 0.04501 1.09847 D33 2.92030 0.01128 0.00000 0.04965 0.04935 2.96965 D34 0.79073 0.00443 0.00000 0.03553 0.03576 0.82649 D35 3.04424 0.00800 0.00000 0.02171 0.02164 3.06588 D36 -1.37211 0.01322 0.00000 0.02569 0.02598 -1.34612 D37 0.76805 0.00917 0.00000 0.04189 0.04093 0.80898 D38 -1.23338 0.00565 0.00000 0.05457 0.05382 -1.17956 D39 2.94768 0.00972 0.00000 0.06844 0.06753 3.01521 D40 -2.21706 -0.00529 0.00000 -0.02030 -0.02037 -2.23744 D41 2.06469 -0.00881 0.00000 -0.00763 -0.00748 2.05722 D42 -0.03744 -0.00475 0.00000 0.00625 0.00623 -0.03120 D43 -1.27410 0.01494 0.00000 -0.02495 -0.02449 -1.29859 D44 3.00766 0.01142 0.00000 -0.01227 -0.01159 2.99606 D45 0.90553 0.01549 0.00000 0.00160 0.00212 0.90765 D46 -0.84579 -0.01264 0.00000 -0.12360 -0.12350 -0.96929 D47 -2.98110 -0.01581 0.00000 -0.11469 -0.11388 -3.09499 D48 1.18750 -0.01304 0.00000 -0.11201 -0.11192 1.07558 D49 2.14553 0.00444 0.00000 -0.06549 -0.06564 2.07989 D50 0.01021 0.00126 0.00000 -0.05658 -0.05602 -0.04581 D51 -2.10437 0.00404 0.00000 -0.05390 -0.05406 -2.15843 D52 0.95788 0.01692 0.00000 -0.09990 -0.10142 0.85646 D53 -1.17743 0.01374 0.00000 -0.09099 -0.09180 -1.26923 D54 2.99117 0.01652 0.00000 -0.08831 -0.08984 2.90133 D55 1.20353 -0.01477 0.00000 0.03999 0.04087 1.24441 D56 -2.88230 -0.00791 0.00000 0.08329 0.08338 -2.79891 D57 -0.69250 -0.01932 0.00000 0.04711 0.04825 -0.64425 D58 -0.91547 -0.00819 0.00000 0.06704 0.06773 -0.84774 D59 1.28189 -0.00133 0.00000 0.11033 0.11024 1.39213 D60 -2.81149 -0.01274 0.00000 0.07415 0.07510 -2.73639 D61 -2.84200 -0.01148 0.00000 0.05455 0.05457 -2.78743 D62 -0.64464 -0.00462 0.00000 0.09785 0.09708 -0.54756 D63 1.54516 -0.01603 0.00000 0.06167 0.06194 1.60710 D64 0.11870 0.00073 0.00000 0.13748 0.13712 0.25582 D65 2.28527 0.00255 0.00000 0.13517 0.13445 2.41973 D66 -1.98838 0.00178 0.00000 0.13757 0.13736 -1.85102 D67 -2.08717 -0.00122 0.00000 0.13062 0.13092 -1.95625 D68 0.07940 0.00060 0.00000 0.12831 0.12825 0.20765 D69 2.08893 -0.00018 0.00000 0.13071 0.13116 2.22009 D70 2.19275 -0.00060 0.00000 0.13047 0.13041 2.32315 D71 -1.92387 0.00122 0.00000 0.12816 0.12774 -1.79613 D72 0.08567 0.00045 0.00000 0.13056 0.13064 0.21631 D73 -0.05526 0.00116 0.00000 -0.03271 -0.03181 -0.08707 D74 -1.54127 0.01635 0.00000 -0.06272 -0.06278 -1.60405 D75 1.56889 0.03940 0.00000 0.00144 0.00216 1.57105 D76 1.56571 -0.01619 0.00000 -0.04967 -0.04927 1.51644 D77 0.07970 -0.00100 0.00000 -0.07967 -0.08024 -0.00054 D78 -3.09333 0.02204 0.00000 -0.01552 -0.01530 -3.10863 D79 -1.64948 -0.03734 0.00000 -0.00315 -0.00312 -1.65259 D80 -3.13549 -0.02214 0.00000 -0.03315 -0.03409 3.11361 D81 -0.02533 0.00090 0.00000 0.03101 0.03086 0.00552 D82 -1.86546 -0.00789 0.00000 0.00566 0.00557 -1.85989 D83 1.29243 0.00273 0.00000 -0.01160 -0.01149 1.28094 D84 3.08922 -0.01883 0.00000 0.02664 0.02644 3.11566 D85 -0.03608 -0.00821 0.00000 0.00938 0.00938 -0.02670 D86 0.01450 -0.00009 0.00000 -0.01483 -0.01520 -0.00069 D87 -3.11080 0.01053 0.00000 -0.03209 -0.03225 3.14013 D88 1.85813 0.00507 0.00000 -0.03939 -0.03998 1.81814 D89 -1.27754 -0.00684 0.00000 -0.04751 -0.04767 -1.32521 D90 0.02796 -0.00127 0.00000 -0.03689 -0.03659 -0.00863 D91 -3.10770 -0.01318 0.00000 -0.04500 -0.04428 3.13120 D92 3.13948 0.02098 0.00000 0.02570 0.02423 -3.11947 D93 0.00382 0.00907 0.00000 0.01758 0.01654 0.02036 D94 -0.01821 0.00108 0.00000 0.02645 0.02627 0.00806 D95 3.11868 0.01051 0.00000 0.03296 0.03235 -3.13216 D96 0.00305 -0.00076 0.00000 -0.00801 -0.00778 -0.00472 D97 3.13176 -0.00921 0.00000 0.00576 0.00571 3.13747 Item Value Threshold Converged? Maximum Force 0.053215 0.000450 NO RMS Force 0.013540 0.000300 NO Maximum Displacement 0.259908 0.001800 NO RMS Displacement 0.062603 0.001200 NO Predicted change in Energy=-1.588951D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.326579 -0.744202 -0.849779 2 6 0 1.357128 -1.309123 0.053669 3 6 0 1.350008 1.392576 0.067353 4 6 0 2.305265 0.852031 -0.863619 5 1 0 3.372733 -0.979241 -0.505416 6 1 0 2.228059 -1.132311 -1.897999 7 1 0 3.351816 1.120085 -0.542460 8 1 0 2.164825 1.245032 -1.899912 9 6 0 1.158214 -0.747830 1.367442 10 1 0 0.169343 -1.031241 1.807038 11 1 0 1.961961 -1.110654 2.069853 12 6 0 1.352512 0.820959 1.391262 13 1 0 0.551141 1.260674 2.038957 14 1 0 2.342344 0.983252 1.898442 15 1 0 0.596394 2.128093 -0.213486 16 1 0 0.683265 -2.112319 -0.266147 17 6 0 -0.535868 -0.625414 -1.365384 18 1 0 -1.064782 -1.251986 -0.649478 19 6 0 -0.502851 0.731207 -1.462662 20 1 0 -0.995923 1.482032 -0.849291 21 6 0 0.333766 1.076313 -2.646333 22 6 0 0.280144 -1.186851 -2.472670 23 8 0 0.798488 -0.116794 -3.231896 24 8 0 0.684068 2.110255 -3.190746 25 8 0 0.582134 -2.308209 -2.845563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440551 0.000000 3 C 2.522032 2.701743 0.000000 4 C 1.596435 2.531989 1.439241 0.000000 5 H 1.126173 2.117560 3.169384 2.149733 0.000000 6 H 1.122097 2.144479 3.317927 2.239089 1.809142 7 H 2.149679 3.199250 2.110298 1.127060 2.099757 8 H 2.255215 3.315503 2.134438 1.117174 2.889818 9 C 2.506224 1.442435 2.511644 2.975385 2.909509 10 H 3.434347 2.135968 3.208639 3.904009 3.951184 11 H 2.965044 2.114288 3.263534 3.546160 2.939312 12 C 2.901861 2.515239 1.442043 2.448099 3.304451 13 H 3.939099 3.345870 2.131387 3.415975 4.410491 14 H 3.246084 3.103035 2.122538 2.765425 3.269803 15 H 3.412988 3.530516 1.089857 2.229629 4.177176 16 H 2.216495 1.096128 3.583302 3.431505 2.928199 17 C 2.910939 2.462642 3.111519 3.241397 4.017698 18 H 3.435010 2.522564 3.652227 3.978688 4.448222 19 C 3.249328 3.149877 2.492276 2.873842 4.343052 20 H 3.999393 3.760683 2.520244 3.360796 5.026059 21 C 3.242405 3.745342 2.914938 2.667430 4.247840 22 C 2.649077 2.749042 3.774887 3.293509 3.671143 23 O 2.898825 3.539585 3.669797 2.969467 3.847628 24 O 4.040532 4.761448 3.402021 3.102730 4.897438 25 O 3.077721 3.162963 4.771847 4.109064 3.876840 6 7 8 9 10 6 H 0.000000 7 H 2.858951 0.000000 8 H 2.378184 1.807550 0.000000 9 C 3.457673 3.456692 3.957318 0.000000 10 H 4.239792 4.502941 4.785901 1.118674 0.000000 11 H 3.976824 3.705681 4.620546 1.127401 1.813521 12 C 3.924422 2.797494 3.416360 1.580955 2.236829 13 H 4.902862 3.811464 4.256631 2.203079 2.335044 14 H 4.347601 2.644950 3.811501 2.163509 2.964535 15 H 4.016236 2.952397 2.466537 3.329551 3.774425 16 H 2.451478 4.200707 4.016965 2.180830 2.393939 17 C 2.860056 4.340283 3.328367 3.217645 3.275101 18 H 3.523624 5.014429 4.269548 3.043657 2.757946 19 C 3.334680 3.982016 2.751671 3.599469 3.774786 20 H 4.281196 4.373555 3.339206 3.811365 3.838030 21 C 3.004392 3.679242 1.984537 4.485266 4.929639 22 C 2.031648 4.299166 3.129557 3.963610 4.283969 23 O 2.203232 3.909273 2.344275 4.656342 5.159738 24 O 3.816981 3.887253 2.146510 5.400977 5.925520 25 O 2.233760 4.972788 4.003085 4.529467 4.842288 11 12 13 14 15 11 H 0.000000 12 C 2.136128 0.000000 13 H 2.759450 1.120292 0.000000 14 H 2.135068 1.123984 1.817998 0.000000 15 H 4.191407 2.203526 2.414118 2.969721 0.000000 16 H 2.845223 3.434969 4.087547 4.125597 4.241628 17 C 4.274982 3.641026 4.040849 4.639448 3.192286 18 H 4.071352 3.782198 4.018998 4.805902 3.791375 19 C 4.684700 3.405188 3.694938 4.410860 2.172572 20 H 4.898215 3.312438 3.283959 4.352339 1.832244 21 C 5.447592 4.171957 4.693952 4.969712 2.663449 22 C 4.844464 4.484556 5.139903 5.297985 4.024026 23 O 5.518149 4.749727 5.453484 5.469366 3.767115 24 O 6.299299 4.806652 5.299930 5.469905 2.978604 25 O 5.243986 5.323144 6.049499 6.036361 5.158374 16 17 18 19 20 16 H 0.000000 17 C 2.214835 0.000000 18 H 1.985644 1.088514 0.000000 19 C 3.305172 1.360506 2.215872 0.000000 20 H 4.009874 2.217957 2.742174 1.087696 0.000000 21 C 3.994347 2.300645 3.371104 1.490001 2.272013 22 C 2.426466 1.485654 2.266516 2.304809 3.374410 23 O 3.576460 2.350121 3.380727 2.354310 3.384222 24 O 5.136478 3.507717 4.563023 2.509347 2.949482 25 O 2.588820 2.504528 2.941213 3.511077 4.565227 21 22 23 24 25 21 C 0.000000 22 C 2.270451 0.000000 23 O 1.407961 1.410719 0.000000 24 O 1.219891 3.398485 2.230366 0.000000 25 O 3.399466 1.219710 2.235702 4.433100 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685562 0.684892 1.302862 2 6 0 1.291323 1.318156 0.159526 3 6 0 1.342506 -1.379006 0.010813 4 6 0 0.690130 -0.908492 1.204310 5 1 0 1.291368 0.881629 2.231603 6 1 0 -0.356895 1.047809 1.504547 7 1 0 1.281095 -1.214796 2.113816 8 1 0 -0.340408 -1.323340 1.322501 9 6 0 2.513532 0.803191 -0.407603 10 1 0 2.671090 1.143342 -1.461598 11 1 0 3.398410 1.148492 0.199679 12 6 0 2.611148 -0.771538 -0.307022 13 1 0 3.029708 -1.156226 -1.272359 14 1 0 3.364869 -0.964487 0.504159 15 1 0 0.882865 -2.087039 -0.678541 16 1 0 0.792528 2.141946 -0.363992 17 6 0 -0.568441 0.682010 -1.324120 18 1 0 -0.027645 1.351611 -1.990482 19 6 0 -0.633453 -0.676889 -1.336055 20 1 0 -0.161686 -1.387206 -2.011307 21 6 0 -1.547836 -1.092398 -0.235437 22 6 0 -1.428019 1.174816 -0.217126 23 8 0 -2.006835 0.061635 0.427800 24 8 0 -1.964616 -2.155912 0.192775 25 8 0 -1.724049 2.270503 0.229559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2285881 0.8353904 0.6436545 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 493.0858950971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 -0.004360 -0.011387 0.011407 Ang= -1.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.190777062335E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013683384 0.004498971 0.009067939 2 6 -0.010982359 0.005799428 -0.006434769 3 6 -0.001007121 -0.008646917 -0.001828499 4 6 0.013205592 -0.002235451 0.006922893 5 1 -0.000046122 -0.000632391 0.000346538 6 1 0.012853857 0.000244938 0.005406506 7 1 0.000134895 0.000655759 -0.000514558 8 1 0.013585730 -0.001916405 0.003636545 9 6 0.009690981 0.005208118 0.004200269 10 1 -0.000423796 0.000181435 -0.000980166 11 1 -0.001081921 -0.001349243 0.000518459 12 6 -0.009055535 -0.002526190 0.006944433 13 1 0.000652822 0.000110602 0.000516543 14 1 0.000353339 0.000801853 -0.000856512 15 1 0.007345111 0.010497686 0.002981655 16 1 0.007051673 -0.008660352 0.002135385 17 6 -0.000156020 -0.008275536 0.007192584 18 1 -0.006704753 0.000448227 -0.002585263 19 6 0.001975519 0.006433684 0.002159004 20 1 -0.008978644 -0.000755707 -0.004287350 21 6 -0.014047918 0.002319615 -0.007695445 22 6 -0.014586320 -0.002068647 -0.010534911 23 8 -0.004881465 -0.000846536 -0.007591569 24 8 -0.005056239 0.006444186 -0.005143126 25 8 -0.003524687 -0.005731126 -0.003576586 ------------------------------------------------------------------- Cartesian Forces: Max 0.014586320 RMS 0.006238192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034390456 RMS 0.008538306 Search for a saddle point. Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03289 -0.00175 0.00246 0.00551 0.00800 Eigenvalues --- 0.00926 0.01057 0.01323 0.01575 0.02127 Eigenvalues --- 0.02504 0.02697 0.02926 0.03380 0.03608 Eigenvalues --- 0.03698 0.03717 0.03867 0.04011 0.04160 Eigenvalues --- 0.04455 0.04823 0.04856 0.05395 0.05770 Eigenvalues --- 0.06303 0.06417 0.06839 0.07232 0.07490 Eigenvalues --- 0.07854 0.08622 0.09258 0.09491 0.10262 Eigenvalues --- 0.11911 0.12579 0.13473 0.14786 0.16860 Eigenvalues --- 0.17932 0.22472 0.26522 0.27517 0.28688 Eigenvalues --- 0.31049 0.31639 0.31824 0.31961 0.33328 Eigenvalues --- 0.33746 0.34650 0.35067 0.35385 0.35461 Eigenvalues --- 0.36106 0.37749 0.38700 0.38778 0.41926 Eigenvalues --- 0.43495 0.46556 0.47455 0.54831 0.59270 Eigenvalues --- 0.67772 1.14178 1.20120 1.55266 Eigenvectors required to have negative eigenvalues: R7 R11 D24 D23 D5 1 -0.40866 -0.40853 -0.20291 -0.18574 0.17962 D2 D41 D40 D8 D22 1 0.17359 -0.16522 -0.16004 0.15837 -0.15495 RFO step: Lambda0=9.020846851D-04 Lambda=-1.65585184D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.04950958 RMS(Int)= 0.00341422 Iteration 2 RMS(Cart)= 0.00576255 RMS(Int)= 0.00074002 Iteration 3 RMS(Cart)= 0.00000660 RMS(Int)= 0.00074001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72225 0.01094 0.00000 0.00980 0.00975 2.73200 R2 3.01683 0.00197 0.00000 0.00596 0.00598 3.02280 R3 2.12816 0.00020 0.00000 -0.00177 -0.00177 2.12639 R4 2.12046 -0.00626 0.00000 0.00435 0.00435 2.12480 R5 2.72581 0.00041 0.00000 0.00491 0.00512 2.73092 R6 2.07138 0.00139 0.00000 0.00177 0.00177 2.07315 R7 4.65372 0.03015 0.00000 0.03119 0.03147 4.68519 R8 2.71977 0.01340 0.00000 -0.01151 -0.01144 2.70833 R9 2.72507 0.00124 0.00000 0.00160 0.00104 2.72611 R10 2.05953 0.00124 0.00000 -0.00437 -0.00437 2.05517 R11 4.70972 0.03439 0.00000 0.24685 0.24678 4.95650 R12 2.12983 0.00013 0.00000 0.00098 0.00098 2.13082 R13 2.11115 -0.00576 0.00000 -0.00438 -0.00438 2.10677 R14 2.11399 -0.00006 0.00000 0.00163 0.00163 2.11562 R15 2.13048 -0.00001 0.00000 -0.00113 -0.00113 2.12935 R16 2.98757 -0.01249 0.00000 -0.00556 -0.00607 2.98150 R17 2.11704 -0.00012 0.00000 -0.00207 -0.00207 2.11498 R18 2.12402 0.00004 0.00000 0.00063 0.00063 2.12465 R19 2.05699 0.00130 0.00000 0.00190 0.00190 2.05889 R20 2.57098 0.01904 0.00000 -0.00250 -0.00210 2.56888 R21 2.80748 0.00476 0.00000 0.01931 0.01942 2.82690 R22 2.05545 0.00113 0.00000 -0.00135 -0.00135 2.05410 R23 2.81569 0.00230 0.00000 -0.00537 -0.00556 2.81013 R24 2.66066 0.00255 0.00000 0.00076 0.00078 2.66144 R25 2.30526 0.00631 0.00000 0.00023 0.00023 2.30549 R26 2.66587 0.00246 0.00000 -0.00266 -0.00245 2.66342 R27 2.30492 0.00549 0.00000 -0.00237 -0.00237 2.30255 A1 1.96986 0.00081 0.00000 -0.00519 -0.00609 1.96378 A2 1.93001 -0.00360 0.00000 -0.00348 -0.00325 1.92676 A3 1.97266 0.00627 0.00000 0.01632 0.01652 1.98918 A4 1.79644 0.00340 0.00000 0.00161 0.00235 1.79878 A5 1.91406 -0.00423 0.00000 -0.01492 -0.01499 1.89907 A6 1.87028 -0.00326 0.00000 0.00461 0.00443 1.87471 A7 2.10763 -0.01244 0.00000 -0.02629 -0.02770 2.07993 A8 2.11542 0.01594 0.00000 -0.00031 -0.00454 2.11088 A9 1.61786 0.02792 0.00000 0.04333 0.04426 1.66211 A10 2.05568 -0.00258 0.00000 0.03842 0.03621 2.09188 A11 1.88683 -0.01411 0.00000 0.01265 0.01243 1.89926 A12 1.11826 -0.00134 0.00000 0.06162 0.06175 1.18000 A13 2.03066 -0.01244 0.00000 0.00955 0.00881 2.03947 A14 2.14806 0.01744 0.00000 0.00931 0.00456 2.15262 A15 1.56747 0.02776 0.00000 -0.02916 -0.02826 1.53921 A16 2.10052 -0.00426 0.00000 -0.02771 -0.02710 2.07341 A17 2.04847 -0.01439 0.00000 0.02245 0.02159 2.07005 A18 1.05506 -0.00096 0.00000 -0.07145 -0.07006 0.98500 A19 1.95928 -0.00033 0.00000 -0.00397 -0.00442 1.95486 A20 1.79562 0.00328 0.00000 -0.00307 -0.00235 1.79327 A21 1.94063 -0.00503 0.00000 0.01369 0.01330 1.95392 A22 1.92055 -0.00254 0.00000 0.00194 0.00197 1.92252 A23 1.96542 0.00757 0.00000 -0.00503 -0.00479 1.96063 A24 1.87275 -0.00364 0.00000 -0.00343 -0.00352 1.86923 A25 1.96192 -0.00182 0.00000 -0.01247 -0.01268 1.94924 A26 1.92188 -0.00180 0.00000 0.00424 0.00419 1.92607 A27 1.96374 0.00552 0.00000 0.00950 0.00992 1.97366 A28 1.87951 0.00069 0.00000 -0.00066 -0.00059 1.87893 A29 1.93276 -0.00145 0.00000 -0.00180 -0.00181 1.93096 A30 1.79501 -0.00129 0.00000 0.00229 0.00199 1.79700 A31 1.95983 0.00422 0.00000 -0.01594 -0.01623 1.94360 A32 1.95407 -0.00135 0.00000 0.01052 0.01073 1.96480 A33 1.93752 -0.00146 0.00000 -0.00519 -0.00524 1.93228 A34 1.88628 0.00008 0.00000 0.00691 0.00713 1.89342 A35 1.83207 -0.00216 0.00000 0.00440 0.00429 1.83635 A36 1.88851 0.00058 0.00000 -0.00047 -0.00052 1.88798 A37 1.40475 -0.00783 0.00000 0.02092 0.02004 1.42479 A38 1.87485 -0.00228 0.00000 0.02723 0.02675 1.90160 A39 1.47299 0.02409 0.00000 -0.01321 -0.01221 1.46078 A40 2.25595 0.00480 0.00000 0.01349 0.01307 2.26903 A41 2.14070 -0.00118 0.00000 -0.00389 -0.00391 2.13678 A42 1.88621 -0.00395 0.00000 -0.01070 -0.01118 1.87503 A43 1.81188 -0.00306 0.00000 -0.04959 -0.04962 1.76227 A44 1.37723 -0.00641 0.00000 0.01912 0.02056 1.39780 A45 1.57959 0.02427 0.00000 0.03376 0.03374 1.61333 A46 2.26139 0.00404 0.00000 0.01860 0.01875 2.28014 A47 1.87694 -0.00197 0.00000 0.00966 0.01012 1.88706 A48 2.14437 -0.00250 0.00000 -0.02857 -0.02921 2.11515 A49 1.89594 0.00249 0.00000 -0.00071 -0.00101 1.89493 A50 2.36324 -0.00412 0.00000 0.00208 0.00221 2.36545 A51 2.02400 0.00162 0.00000 -0.00139 -0.00126 2.02274 A52 1.89261 0.00257 0.00000 0.00148 0.00149 1.89409 A53 2.36212 -0.00294 0.00000 0.00049 0.00026 2.36238 A54 2.02845 0.00037 0.00000 -0.00199 -0.00223 2.02623 A55 1.87304 0.00085 0.00000 0.00030 0.00043 1.87347 D1 -0.74557 -0.00712 0.00000 -0.06024 -0.06017 -0.80575 D2 2.29239 0.00325 0.00000 0.07890 0.07741 2.36980 D3 1.22596 -0.00926 0.00000 -0.02413 -0.02514 1.20082 D4 1.25615 -0.00469 0.00000 -0.06360 -0.06298 1.19317 D5 -1.98907 0.00568 0.00000 0.07553 0.07460 -1.91447 D6 -3.05550 -0.00683 0.00000 -0.02749 -0.02794 -3.08344 D7 -2.93032 -0.00716 0.00000 -0.04904 -0.04821 -2.97853 D8 0.10765 0.00321 0.00000 0.09010 0.08937 0.19702 D9 -0.95879 -0.00930 0.00000 -0.01293 -0.01317 -0.97196 D10 0.03522 -0.00031 0.00000 0.06901 0.06908 0.10431 D11 2.09918 -0.00153 0.00000 0.06759 0.06793 2.16711 D12 -2.18434 -0.00615 0.00000 0.06787 0.06831 -2.11603 D13 -2.04564 0.00150 0.00000 0.07477 0.07455 -1.97109 D14 0.01831 0.00028 0.00000 0.07335 0.07340 0.09171 D15 2.01798 -0.00434 0.00000 0.07363 0.07378 2.09176 D16 2.25141 0.00527 0.00000 0.07482 0.07448 2.32589 D17 -1.96782 0.00405 0.00000 0.07340 0.07333 -1.89449 D18 0.03185 -0.00057 0.00000 0.07368 0.07371 0.10556 D19 2.78956 0.01029 0.00000 0.01211 0.01242 2.80198 D20 -1.39803 0.00872 0.00000 0.00594 0.00617 -1.39185 D21 0.59318 0.00926 0.00000 0.01696 0.01717 0.61035 D22 -0.25186 -0.00084 0.00000 -0.12030 -0.12133 -0.37319 D23 1.84374 -0.00241 0.00000 -0.12647 -0.12757 1.71616 D24 -2.44824 -0.00187 0.00000 -0.11546 -0.11658 -2.56482 D25 0.96381 -0.00898 0.00000 -0.03854 -0.03793 0.92588 D26 3.05941 -0.01055 0.00000 -0.04471 -0.04418 3.01523 D27 -1.23256 -0.01001 0.00000 -0.03370 -0.03318 -1.26575 D28 2.98424 0.00656 0.00000 0.03767 0.03819 3.02243 D29 -1.05956 0.00942 0.00000 0.05834 0.05959 -0.99997 D30 0.81162 0.01248 0.00000 0.04304 0.04375 0.85537 D31 -1.14092 0.00100 0.00000 0.03093 0.03131 -1.10961 D32 1.09847 0.00386 0.00000 0.05161 0.05270 1.15117 D33 2.96965 0.00692 0.00000 0.03630 0.03686 3.00651 D34 0.82649 0.00341 0.00000 0.07840 0.07743 0.90393 D35 3.06588 0.00627 0.00000 0.09908 0.09883 -3.11848 D36 -1.34612 0.00932 0.00000 0.08377 0.08299 -1.26313 D37 0.80898 0.00548 0.00000 -0.02409 -0.02359 0.78538 D38 -1.17956 0.00318 0.00000 -0.01920 -0.01934 -1.19890 D39 3.01521 0.00456 0.00000 -0.01288 -0.01310 3.00211 D40 -2.23744 -0.00310 0.00000 0.08400 0.08498 -2.15245 D41 2.05722 -0.00539 0.00000 0.08890 0.08923 2.14645 D42 -0.03120 -0.00401 0.00000 0.09521 0.09547 0.06427 D43 -1.29859 0.00975 0.00000 -0.03601 -0.03474 -1.33333 D44 2.99606 0.00745 0.00000 -0.03112 -0.03049 2.96557 D45 0.90765 0.00883 0.00000 -0.02480 -0.02425 0.88339 D46 -0.96929 -0.00714 0.00000 -0.01818 -0.01843 -0.98772 D47 -3.09499 -0.00933 0.00000 -0.02328 -0.02364 -3.11863 D48 1.07558 -0.00811 0.00000 -0.02630 -0.02669 1.04889 D49 2.07989 0.00247 0.00000 -0.12106 -0.12014 1.95975 D50 -0.04581 0.00028 0.00000 -0.12615 -0.12535 -0.17116 D51 -2.15843 0.00150 0.00000 -0.12917 -0.12840 -2.28683 D52 0.85646 0.01134 0.00000 -0.03519 -0.03536 0.82111 D53 -1.26923 0.00915 0.00000 -0.04028 -0.04057 -1.30980 D54 2.90133 0.01037 0.00000 -0.04330 -0.04362 2.85771 D55 1.24441 -0.00807 0.00000 0.05808 0.05678 1.30118 D56 -2.79891 -0.00475 0.00000 0.08305 0.08174 -2.71717 D57 -0.64425 -0.01211 0.00000 0.04373 0.04326 -0.60099 D58 -0.84774 -0.00589 0.00000 0.05774 0.05737 -0.79036 D59 1.39213 -0.00257 0.00000 0.08270 0.08234 1.47446 D60 -2.73639 -0.00993 0.00000 0.04338 0.04386 -2.69253 D61 -2.78743 -0.00633 0.00000 0.12406 0.12508 -2.66235 D62 -0.54756 -0.00301 0.00000 0.14903 0.15004 -0.39752 D63 1.60710 -0.01037 0.00000 0.10971 0.11156 1.71867 D64 0.25582 0.00022 0.00000 0.01381 0.01360 0.26942 D65 2.41973 0.00139 0.00000 0.02144 0.02137 2.44110 D66 -1.85102 0.00103 0.00000 0.02616 0.02614 -1.82488 D67 -1.95625 -0.00051 0.00000 0.02447 0.02425 -1.93200 D68 0.20765 0.00066 0.00000 0.03210 0.03203 0.23968 D69 2.22009 0.00030 0.00000 0.03682 0.03680 2.25689 D70 2.32315 0.00000 0.00000 0.02480 0.02467 2.34782 D71 -1.79613 0.00116 0.00000 0.03243 0.03244 -1.76369 D72 0.21631 0.00081 0.00000 0.03715 0.03721 0.25352 D73 -0.08707 -0.00004 0.00000 -0.04772 -0.04666 -0.13373 D74 -1.60405 0.01006 0.00000 -0.03619 -0.03575 -1.63979 D75 1.57105 0.02469 0.00000 -0.02527 -0.02476 1.54629 D76 1.51644 -0.01074 0.00000 0.00736 0.00814 1.52458 D77 -0.00054 -0.00065 0.00000 0.01889 0.01905 0.01851 D78 -3.10863 0.01399 0.00000 0.02981 0.03004 -3.07859 D79 -1.65259 -0.02450 0.00000 -0.03872 -0.03808 -1.69067 D80 3.11361 -0.01441 0.00000 -0.02720 -0.02717 3.08644 D81 0.00552 0.00023 0.00000 -0.01627 -0.01618 -0.01065 D82 -1.85989 -0.00497 0.00000 -0.00543 -0.00549 -1.86538 D83 1.28094 0.00196 0.00000 -0.04076 -0.04084 1.24010 D84 3.11566 -0.01238 0.00000 -0.02288 -0.02258 3.09308 D85 -0.02670 -0.00545 0.00000 -0.05821 -0.05793 -0.08463 D86 -0.00069 0.00016 0.00000 0.01916 0.01902 0.01833 D87 3.14013 0.00709 0.00000 -0.01617 -0.01634 3.12380 D88 1.81814 0.00403 0.00000 -0.03198 -0.03168 1.78647 D89 -1.32521 -0.00341 0.00000 -0.04346 -0.04320 -1.36840 D90 -0.00863 -0.00056 0.00000 0.00824 0.00828 -0.00035 D91 3.13120 -0.00799 0.00000 -0.00325 -0.00324 3.12797 D92 -3.11947 0.01272 0.00000 0.01722 0.01700 -3.10248 D93 0.02036 0.00529 0.00000 0.00574 0.00548 0.02584 D94 0.00806 0.00066 0.00000 0.00378 0.00380 0.01186 D95 -3.13216 0.00647 0.00000 0.01275 0.01277 -3.11939 D96 -0.00472 -0.00050 0.00000 -0.01357 -0.01354 -0.01827 D97 3.13747 -0.00592 0.00000 0.01411 0.01412 -3.13160 Item Value Threshold Converged? Maximum Force 0.034390 0.000450 NO RMS Force 0.008538 0.000300 NO Maximum Displacement 0.235953 0.001800 NO RMS Displacement 0.053107 0.001200 NO Predicted change in Energy=-8.859291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354675 -0.720695 -0.823653 2 6 0 1.343780 -1.292467 0.037306 3 6 0 1.386294 1.399630 0.123533 4 6 0 2.320724 0.878530 -0.830048 5 1 0 3.382635 -0.951675 -0.428550 6 1 0 2.311786 -1.088454 -1.885340 7 1 0 3.373329 1.150922 -0.531284 8 1 0 2.154208 1.287756 -1.853626 9 6 0 1.162949 -0.753301 1.365853 10 1 0 0.161708 -1.022003 1.788559 11 1 0 1.948749 -1.159341 2.063946 12 6 0 1.396840 0.805341 1.437986 13 1 0 0.625012 1.248964 2.116283 14 1 0 2.403452 0.930538 1.922907 15 1 0 0.570844 2.068180 -0.142624 16 1 0 0.738467 -2.145774 -0.292860 17 6 0 -0.573279 -0.600518 -1.374432 18 1 0 -1.118850 -1.207661 -0.652781 19 6 0 -0.540175 0.749156 -1.533277 20 1 0 -1.033369 1.540146 -0.974152 21 6 0 0.295519 1.054246 -2.724864 22 6 0 0.235970 -1.201780 -2.479603 23 8 0 0.759285 -0.158732 -3.269958 24 8 0 0.640074 2.067668 -3.310257 25 8 0 0.550136 -2.332339 -2.807888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445711 0.000000 3 C 2.516088 2.693813 0.000000 4 C 1.599599 2.533763 1.433186 0.000000 5 H 1.125238 2.118983 3.133497 2.153719 0.000000 6 H 1.124396 2.162227 3.329064 2.232207 1.813191 7 H 2.150834 3.226843 2.106882 1.127579 2.105126 8 H 2.266034 3.299995 2.123997 1.114857 2.924881 9 C 2.493032 1.445142 2.495667 2.970741 2.861160 10 H 3.423965 2.130101 3.183744 3.889792 3.910867 11 H 2.948798 2.119194 3.260351 3.559001 2.883000 12 C 2.891581 2.522998 1.442594 2.450081 3.242599 13 H 3.938846 3.361197 2.138528 3.419580 4.350111 14 H 3.205081 3.101637 2.119530 2.754689 3.167156 15 H 3.379893 3.453079 1.087547 2.224837 4.136115 16 H 2.219170 1.097062 3.628078 3.455218 2.904463 17 C 2.981729 2.479296 3.175597 3.295329 4.082555 18 H 3.511652 2.558897 3.698158 4.026697 4.514329 19 C 3.323279 3.191275 2.622864 2.948900 4.416071 20 H 4.075891 3.833742 2.660719 3.421760 5.099798 21 C 3.317400 3.772995 3.069600 2.778968 4.339016 22 C 2.731762 2.751417 3.855761 3.375637 3.764422 23 O 2.974135 3.544712 3.786477 3.076876 3.947698 24 O 4.110720 4.794985 3.576874 3.223363 4.994227 25 O 3.129049 3.131506 4.818712 4.166116 3.948485 6 7 8 9 10 6 H 0.000000 7 H 2.824030 0.000000 8 H 2.381640 1.803765 0.000000 9 C 3.464449 3.480083 3.938725 0.000000 10 H 4.257321 4.518605 4.750848 1.119537 0.000000 11 H 3.966571 3.755258 4.623621 1.126803 1.813344 12 C 3.932948 2.811399 3.411897 1.577743 2.233302 13 H 4.931705 3.817391 4.254424 2.204901 2.340800 14 H 4.311320 2.648073 3.801570 2.164364 2.975884 15 H 4.004032 2.974280 2.458379 3.253744 3.666892 16 H 2.475732 4.227003 4.028578 2.206920 2.434711 17 C 2.970304 4.399336 3.351774 3.247613 3.274502 18 H 3.647283 5.075170 4.287428 3.080248 2.763048 19 C 3.410929 4.059670 2.766299 3.682793 3.829391 20 H 4.350846 4.445966 3.316296 3.944532 3.952896 21 C 3.059623 3.780748 2.065988 4.555615 4.969879 22 C 2.162176 4.378833 3.204571 3.980949 4.272592 23 O 2.278554 4.006089 2.458482 4.691183 5.166326 24 O 3.845271 4.004222 2.241124 5.486098 5.981038 25 O 2.345582 5.028564 4.072930 4.504333 4.795328 11 12 13 14 15 11 H 0.000000 12 C 2.134574 0.000000 13 H 2.748627 1.119199 0.000000 14 H 2.143418 1.124318 1.817041 0.000000 15 H 4.145415 2.185260 2.403479 2.986486 0.000000 16 H 2.827078 3.484016 4.164263 4.140712 4.219962 17 C 4.300622 3.710458 4.128144 4.698670 3.154096 18 H 4.097939 3.840856 4.091915 4.859287 3.721083 19 C 4.772538 3.547335 3.863516 4.543462 2.215424 20 H 5.040863 3.502037 3.519347 4.536112 1.882487 21 C 5.528638 4.313257 4.856252 5.104945 2.787800 22 C 4.855848 4.552325 5.222994 5.350407 4.033144 23 O 5.555770 4.847747 5.568772 5.554785 3.843808 24 O 6.403770 4.971114 5.487972 5.638136 3.168389 25 O 5.202578 5.346905 6.089236 6.038342 5.144768 16 17 18 19 20 16 H 0.000000 17 C 2.297453 0.000000 18 H 2.111688 1.089518 0.000000 19 C 3.399144 1.359392 2.222446 0.000000 20 H 4.146031 2.225837 2.767856 1.086980 0.000000 21 C 4.043634 2.305801 3.377897 1.487059 2.251007 22 C 2.434230 1.495928 2.274390 2.303060 3.375761 23 O 3.579369 2.358796 3.387810 2.351365 3.372020 24 O 5.183383 3.512671 4.569876 2.507812 2.921656 25 O 2.528960 2.513177 2.948712 3.508422 4.567956 21 22 23 24 25 21 C 0.000000 22 C 2.270099 0.000000 23 O 1.408375 1.409421 0.000000 24 O 1.220011 3.397436 2.229953 0.000000 25 O 3.397158 1.218457 2.232000 4.429507 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761764 0.636925 1.320965 2 6 0 1.293452 1.289171 0.145395 3 6 0 1.412927 -1.397588 -0.008486 4 6 0 0.760631 -0.957243 1.189273 5 1 0 1.431436 0.818460 2.206823 6 1 0 -0.271408 0.977972 1.604708 7 1 0 1.349615 -1.282062 2.094273 8 1 0 -0.264134 -1.383412 1.294829 9 6 0 2.520176 0.797179 -0.439010 10 1 0 2.637360 1.134671 -1.500014 11 1 0 3.409593 1.175565 0.140168 12 6 0 2.670308 -0.769904 -0.334189 13 1 0 3.104413 -1.149727 -1.293299 14 1 0 3.423249 -0.940175 0.483234 15 1 0 0.931453 -2.024659 -0.755293 16 1 0 0.796579 2.166963 -0.286047 17 6 0 -0.599889 0.671882 -1.331466 18 1 0 -0.069363 1.328732 -2.020043 19 6 0 -0.730307 -0.681213 -1.339941 20 1 0 -0.327785 -1.427034 -2.020569 21 6 0 -1.631288 -1.066028 -0.221239 22 6 0 -1.433906 1.195417 -0.205353 23 8 0 -2.032626 0.102999 0.453907 24 8 0 -2.084807 -2.113032 0.210653 25 8 0 -1.669344 2.296673 0.259880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2264587 0.8031490 0.6268119 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 490.0104487445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.003465 -0.008726 0.006558 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.100580910527E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005103407 0.002511935 0.006044197 2 6 0.001265748 0.004143172 -0.006883129 3 6 -0.004350017 -0.008969686 0.002959710 4 6 0.013438741 -0.000408671 0.004818023 5 1 0.000002840 0.000076923 0.000469485 6 1 0.006541520 -0.000101651 0.005835298 7 1 0.000127875 0.000291119 -0.000690759 8 1 0.008471492 -0.002224049 0.000063165 9 6 0.003675034 0.000496787 0.001933381 10 1 -0.000240538 0.000219980 -0.000341533 11 1 -0.000526097 -0.000884703 0.000172226 12 6 -0.004391553 -0.001224842 0.005010465 13 1 0.000115227 -0.000054533 0.000086474 14 1 0.000066098 0.000603918 -0.000164493 15 1 0.003900878 0.010300759 0.000130381 16 1 0.002910687 -0.002031667 0.002186157 17 6 0.000698945 -0.006558975 -0.000718095 18 1 -0.003051963 0.000953404 -0.001522073 19 6 0.000213539 0.004787330 0.002627505 20 1 -0.006608890 -0.000905058 -0.001090100 21 6 -0.008687625 0.001481636 -0.008269592 22 6 -0.008658036 0.000855204 -0.002281063 23 8 -0.003782230 -0.001174462 -0.005103618 24 8 -0.003029624 0.003795057 -0.002366292 25 8 -0.003205460 -0.005978925 -0.002905719 ------------------------------------------------------------------- Cartesian Forces: Max 0.013438741 RMS 0.004146972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022743891 RMS 0.005545936 Search for a saddle point. Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03240 0.00204 0.00411 0.00639 0.00782 Eigenvalues --- 0.00947 0.01116 0.01336 0.01583 0.02142 Eigenvalues --- 0.02503 0.02699 0.02953 0.03376 0.03609 Eigenvalues --- 0.03700 0.03721 0.03866 0.04008 0.04164 Eigenvalues --- 0.04453 0.04798 0.04857 0.05412 0.05774 Eigenvalues --- 0.06303 0.06404 0.06842 0.07230 0.07485 Eigenvalues --- 0.07777 0.08620 0.09230 0.09448 0.10230 Eigenvalues --- 0.11877 0.12573 0.13444 0.14761 0.16853 Eigenvalues --- 0.17911 0.22449 0.26504 0.27499 0.28664 Eigenvalues --- 0.31042 0.31637 0.31819 0.31960 0.33327 Eigenvalues --- 0.33742 0.34647 0.35064 0.35384 0.35460 Eigenvalues --- 0.36101 0.37750 0.38685 0.38780 0.41914 Eigenvalues --- 0.43484 0.46529 0.47443 0.54778 0.59200 Eigenvalues --- 0.67744 1.14065 1.20118 1.54322 Eigenvectors required to have negative eigenvalues: R7 R11 D24 D23 D5 1 0.42330 0.40155 0.21468 0.19731 -0.18573 D2 D22 D8 D41 D40 1 -0.17777 0.16654 -0.16563 0.15461 0.15041 RFO step: Lambda0=1.353786619D-04 Lambda=-1.03660981D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.968 Iteration 1 RMS(Cart)= 0.04856508 RMS(Int)= 0.00119008 Iteration 2 RMS(Cart)= 0.00152771 RMS(Int)= 0.00039611 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00039611 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73200 0.00305 0.00000 -0.01746 -0.01795 2.71405 R2 3.02280 0.00079 0.00000 0.01153 0.01096 3.03376 R3 2.12639 0.00015 0.00000 -0.00011 -0.00011 2.12628 R4 2.12480 -0.00573 0.00000 -0.00601 -0.00601 2.11879 R5 2.73092 -0.00073 0.00000 -0.00424 -0.00431 2.72661 R6 2.07315 -0.00068 0.00000 -0.00146 -0.00146 2.07169 R7 4.68519 0.01925 0.00000 0.17240 0.17213 4.85732 R8 2.70833 0.01181 0.00000 0.00568 0.00571 2.71404 R9 2.72611 0.00134 0.00000 0.00210 0.00220 2.72831 R10 2.05517 0.00338 0.00000 0.00989 0.00989 2.06505 R11 4.95650 0.02274 0.00000 0.19789 0.19842 5.15492 R12 2.13082 0.00001 0.00000 -0.00434 -0.00434 2.12648 R13 2.10677 -0.00214 0.00000 0.00884 0.00884 2.11561 R14 2.11562 0.00003 0.00000 0.00039 0.00039 2.11601 R15 2.12935 0.00006 0.00000 -0.00063 -0.00063 2.12872 R16 2.98150 -0.00757 0.00000 0.00531 0.00536 2.98687 R17 2.11498 -0.00005 0.00000 -0.00211 -0.00211 2.11287 R18 2.12465 0.00006 0.00000 -0.00015 -0.00015 2.12451 R19 2.05889 -0.00001 0.00000 -0.00101 -0.00101 2.05788 R20 2.56888 0.01159 0.00000 -0.00560 -0.00529 2.56359 R21 2.82690 0.00032 0.00000 -0.00389 -0.00392 2.82298 R22 2.05410 0.00178 0.00000 0.00457 0.00457 2.05866 R23 2.81013 0.00318 0.00000 0.00304 0.00295 2.81308 R24 2.66144 0.00200 0.00000 0.00875 0.00890 2.67034 R25 2.30549 0.00343 0.00000 -0.00397 -0.00397 2.30152 R26 2.66342 0.00170 0.00000 -0.00160 -0.00143 2.66199 R27 2.30255 0.00550 0.00000 0.00151 0.00151 2.30406 A1 1.96378 0.00191 0.00000 0.00486 0.00390 1.96768 A2 1.92676 -0.00249 0.00000 0.00092 0.00099 1.92775 A3 1.98918 0.00264 0.00000 -0.01810 -0.01765 1.97153 A4 1.79878 0.00163 0.00000 -0.00973 -0.00930 1.78949 A5 1.89907 -0.00256 0.00000 0.00323 0.00340 1.90247 A6 1.87471 -0.00140 0.00000 0.02062 0.02051 1.89521 A7 2.07993 -0.00706 0.00000 0.02676 0.02717 2.10710 A8 2.11088 0.00946 0.00000 -0.01048 -0.01034 2.10053 A9 1.66211 0.01796 0.00000 0.03324 0.03394 1.69606 A10 2.09188 -0.00259 0.00000 -0.01597 -0.01657 2.07531 A11 1.89926 -0.00894 0.00000 -0.04252 -0.04389 1.85537 A12 1.18000 -0.00147 0.00000 -0.01057 -0.01018 1.16982 A13 2.03947 -0.00828 0.00000 0.00345 0.00325 2.04273 A14 2.15262 0.01167 0.00000 -0.00918 -0.00911 2.14352 A15 1.53921 0.01767 0.00000 0.01386 0.01395 1.55316 A16 2.07341 -0.00239 0.00000 0.00564 0.00575 2.07916 A17 2.07005 -0.00884 0.00000 0.00849 0.00797 2.07802 A18 0.98500 -0.00089 0.00000 -0.02734 -0.02716 0.95784 A19 1.95486 -0.00184 0.00000 -0.02117 -0.02117 1.93369 A20 1.79327 0.00254 0.00000 0.00885 0.00905 1.80232 A21 1.95392 -0.00377 0.00000 -0.06881 -0.06777 1.88615 A22 1.92252 -0.00067 0.00000 0.00894 0.00864 1.93116 A23 1.96063 0.00587 0.00000 0.06617 0.06494 2.02557 A24 1.86923 -0.00253 0.00000 0.00270 0.00131 1.87054 A25 1.94924 -0.00076 0.00000 -0.00107 -0.00073 1.94850 A26 1.92607 -0.00141 0.00000 0.01105 0.01156 1.93763 A27 1.97366 0.00334 0.00000 -0.01408 -0.01557 1.95809 A28 1.87893 0.00041 0.00000 -0.00307 -0.00332 1.87561 A29 1.93096 -0.00103 0.00000 0.00812 0.00844 1.93940 A30 1.79700 -0.00068 0.00000 -0.00023 0.00045 1.79745 A31 1.94360 0.00213 0.00000 -0.01189 -0.01357 1.93003 A32 1.96480 -0.00100 0.00000 0.00593 0.00658 1.97139 A33 1.93228 -0.00041 0.00000 0.00127 0.00146 1.93374 A34 1.89342 0.00027 0.00000 0.00392 0.00430 1.89772 A35 1.83635 -0.00131 0.00000 -0.00188 -0.00118 1.83518 A36 1.88798 0.00028 0.00000 0.00251 0.00224 1.89023 A37 1.42479 -0.00531 0.00000 -0.00056 -0.00064 1.42415 A38 1.90160 -0.00136 0.00000 -0.00548 -0.00570 1.89590 A39 1.46078 0.01531 0.00000 -0.01571 -0.01535 1.44543 A40 2.26903 0.00267 0.00000 -0.00305 -0.00324 2.26579 A41 2.13678 -0.00170 0.00000 0.00107 0.00111 2.13789 A42 1.87503 -0.00151 0.00000 0.00354 0.00343 1.87846 A43 1.76227 -0.00211 0.00000 -0.02345 -0.02317 1.73910 A44 1.39780 -0.00412 0.00000 0.01723 0.01736 1.41515 A45 1.61333 0.01654 0.00000 0.01086 0.01065 1.62398 A46 2.28014 0.00230 0.00000 0.00354 0.00339 2.28353 A47 1.88706 -0.00189 0.00000 0.00137 0.00157 1.88863 A48 2.11515 -0.00077 0.00000 -0.00518 -0.00525 2.10990 A49 1.89493 0.00096 0.00000 -0.00521 -0.00541 1.88952 A50 2.36545 -0.00290 0.00000 -0.00863 -0.00862 2.35683 A51 2.02274 0.00190 0.00000 0.01406 0.01407 2.03680 A52 1.89409 0.00212 0.00000 -0.00054 -0.00061 1.89348 A53 2.36238 -0.00288 0.00000 -0.00097 -0.00094 2.36145 A54 2.02623 0.00090 0.00000 0.00159 0.00163 2.02785 A55 1.87347 0.00033 0.00000 0.00099 0.00114 1.87462 D1 -0.80575 -0.00457 0.00000 0.00716 0.00718 -0.79857 D2 2.36980 0.00177 0.00000 -0.00280 -0.00298 2.36683 D3 1.20082 -0.00603 0.00000 -0.01236 -0.01268 1.18815 D4 1.19317 -0.00298 0.00000 -0.00140 -0.00138 1.19179 D5 -1.91447 0.00337 0.00000 -0.01135 -0.01153 -1.92600 D6 -3.08344 -0.00443 0.00000 -0.02091 -0.02123 -3.10468 D7 -2.97853 -0.00480 0.00000 0.01340 0.01356 -2.96498 D8 0.19702 0.00155 0.00000 0.00344 0.00340 0.20042 D9 -0.97196 -0.00625 0.00000 -0.00612 -0.00630 -0.97826 D10 0.10431 -0.00055 0.00000 0.02066 0.02081 0.12512 D11 2.16711 -0.00073 0.00000 0.02631 0.02609 2.19319 D12 -2.11603 -0.00392 0.00000 0.00447 0.00401 -2.11201 D13 -1.97109 0.00049 0.00000 0.02302 0.02332 -1.94777 D14 0.09171 0.00031 0.00000 0.02867 0.02859 0.12030 D15 2.09176 -0.00287 0.00000 0.00684 0.00652 2.09828 D16 2.32589 0.00234 0.00000 0.00302 0.00319 2.32908 D17 -1.89449 0.00216 0.00000 0.00866 0.00846 -1.88603 D18 0.10556 -0.00103 0.00000 -0.01317 -0.01361 0.09195 D19 2.80198 0.00638 0.00000 -0.06821 -0.06861 2.73337 D20 -1.39185 0.00546 0.00000 -0.06538 -0.06550 -1.45735 D21 0.61035 0.00574 0.00000 -0.06710 -0.06709 0.54326 D22 -0.37319 0.00035 0.00000 -0.05827 -0.05850 -0.43169 D23 1.71616 -0.00057 0.00000 -0.05544 -0.05539 1.66078 D24 -2.56482 -0.00030 0.00000 -0.05716 -0.05697 -2.62179 D25 0.92588 -0.00635 0.00000 -0.09502 -0.09464 0.83124 D26 3.01523 -0.00727 0.00000 -0.09218 -0.09153 2.92370 D27 -1.26575 -0.00700 0.00000 -0.09391 -0.09312 -1.35886 D28 3.02243 0.00444 0.00000 0.03431 0.03439 3.05682 D29 -0.99997 0.00543 0.00000 0.03038 0.03024 -0.96973 D30 0.85537 0.00883 0.00000 0.02909 0.02910 0.88447 D31 -1.10961 0.00204 0.00000 0.06533 0.06471 -1.04490 D32 1.15117 0.00303 0.00000 0.06140 0.06056 1.21173 D33 3.00651 0.00643 0.00000 0.06011 0.05942 3.06593 D34 0.90393 0.00157 0.00000 0.05840 0.05874 0.96267 D35 -3.11848 0.00256 0.00000 0.05447 0.05459 -3.06388 D36 -1.26313 0.00596 0.00000 0.05319 0.05345 -1.20969 D37 0.78538 0.00385 0.00000 0.00015 0.00024 0.78562 D38 -1.19890 0.00220 0.00000 -0.00383 -0.00366 -1.20256 D39 3.00211 0.00202 0.00000 -0.05640 -0.05737 2.94473 D40 -2.15245 -0.00138 0.00000 -0.00012 0.00006 -2.15239 D41 2.14645 -0.00302 0.00000 -0.00410 -0.00384 2.14261 D42 0.06427 -0.00320 0.00000 -0.05667 -0.05755 0.00672 D43 -1.33333 0.00616 0.00000 -0.01854 -0.01807 -1.35140 D44 2.96557 0.00452 0.00000 -0.02252 -0.02197 2.94360 D45 0.88339 0.00434 0.00000 -0.07508 -0.07568 0.80771 D46 -0.98772 -0.00470 0.00000 -0.06126 -0.06147 -1.04919 D47 -3.11863 -0.00589 0.00000 -0.06189 -0.06179 3.10277 D48 1.04889 -0.00526 0.00000 -0.07015 -0.07035 0.97854 D49 1.95975 0.00204 0.00000 -0.06279 -0.06310 1.89665 D50 -0.17116 0.00085 0.00000 -0.06343 -0.06342 -0.23458 D51 -2.28683 0.00148 0.00000 -0.07169 -0.07198 -2.35881 D52 0.82111 0.00706 0.00000 -0.03515 -0.03545 0.78566 D53 -1.30980 0.00587 0.00000 -0.03579 -0.03576 -1.34557 D54 2.85771 0.00650 0.00000 -0.04404 -0.04433 2.81338 D55 1.30118 -0.00531 0.00000 0.03159 0.03209 1.33328 D56 -2.71717 -0.00327 0.00000 0.03859 0.03874 -2.67844 D57 -0.60099 -0.00677 0.00000 0.03042 0.03089 -0.57009 D58 -0.79036 -0.00395 0.00000 0.01674 0.01723 -0.77313 D59 1.47446 -0.00191 0.00000 0.02374 0.02387 1.49834 D60 -2.69253 -0.00541 0.00000 0.01557 0.01603 -2.67650 D61 -2.66235 -0.00527 0.00000 0.02410 0.02426 -2.63810 D62 -0.39752 -0.00323 0.00000 0.03110 0.03090 -0.36662 D63 1.71867 -0.00673 0.00000 0.02293 0.02305 1.74172 D64 0.26942 0.00064 0.00000 0.08637 0.08596 0.35538 D65 2.44110 0.00099 0.00000 0.08864 0.08817 2.52927 D66 -1.82488 0.00078 0.00000 0.09240 0.09215 -1.73273 D67 -1.93200 -0.00011 0.00000 0.09222 0.09230 -1.83969 D68 0.23968 0.00024 0.00000 0.09449 0.09450 0.33419 D69 2.25689 0.00003 0.00000 0.09826 0.09849 2.35538 D70 2.34782 0.00021 0.00000 0.09241 0.09227 2.44009 D71 -1.76369 0.00056 0.00000 0.09468 0.09447 -1.66922 D72 0.25352 0.00035 0.00000 0.09844 0.09845 0.35197 D73 -0.13373 -0.00008 0.00000 -0.02027 -0.01979 -0.15351 D74 -1.63979 0.00685 0.00000 -0.02373 -0.02350 -1.66330 D75 1.54629 0.01656 0.00000 -0.01647 -0.01611 1.53018 D76 1.52458 -0.00744 0.00000 -0.02710 -0.02695 1.49763 D77 0.01851 -0.00051 0.00000 -0.03056 -0.03066 -0.01215 D78 -3.07859 0.00920 0.00000 -0.02330 -0.02327 -3.10186 D79 -1.69067 -0.01601 0.00000 -0.00247 -0.00228 -1.69296 D80 3.08644 -0.00908 0.00000 -0.00592 -0.00600 3.08045 D81 -0.01065 0.00063 0.00000 0.00133 0.00139 -0.00926 D82 -1.86538 -0.00357 0.00000 0.00413 0.00424 -1.86113 D83 1.24010 0.00189 0.00000 0.00722 0.00730 1.24739 D84 3.09308 -0.00802 0.00000 0.01584 0.01589 3.10898 D85 -0.08463 -0.00256 0.00000 0.01893 0.01895 -0.06568 D86 0.01833 -0.00047 0.00000 -0.00628 -0.00633 0.01199 D87 3.12380 0.00499 0.00000 -0.00319 -0.00328 3.12052 D88 1.78647 0.00267 0.00000 -0.01687 -0.01671 1.76975 D89 -1.36840 -0.00167 0.00000 0.00565 0.00574 -1.36267 D90 -0.00035 -0.00057 0.00000 0.00405 0.00396 0.00362 D91 3.12797 -0.00491 0.00000 0.02657 0.02641 -3.12880 D92 -3.10248 0.00794 0.00000 0.01024 0.01024 -3.09224 D93 0.02584 0.00360 0.00000 0.03276 0.03269 0.05853 D94 0.01186 0.00025 0.00000 -0.00793 -0.00787 0.00399 D95 -3.11939 0.00367 0.00000 -0.02531 -0.02547 3.13833 D96 -0.01827 0.00009 0.00000 0.00873 0.00873 -0.00954 D97 -3.13160 -0.00409 0.00000 0.00637 0.00638 -3.12522 Item Value Threshold Converged? Maximum Force 0.022744 0.000450 NO RMS Force 0.005546 0.000300 NO Maximum Displacement 0.162526 0.001800 NO RMS Displacement 0.048901 0.001200 NO Predicted change in Energy=-6.650630D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.412477 -0.694934 -0.793578 2 6 0 1.396565 -1.275696 0.039094 3 6 0 1.412924 1.397382 0.155136 4 6 0 2.362907 0.909655 -0.805256 5 1 0 3.434166 -0.904530 -0.371376 6 1 0 2.378719 -1.068949 -1.850032 7 1 0 3.409212 1.202447 -0.512367 8 1 0 2.209578 1.244630 -1.862441 9 6 0 1.144952 -0.760429 1.363119 10 1 0 0.107990 -1.001724 1.709974 11 1 0 1.862744 -1.200919 2.111234 12 6 0 1.433112 0.790326 1.464914 13 1 0 0.694294 1.247366 2.168741 14 1 0 2.455463 0.869524 1.925830 15 1 0 0.580604 2.051942 -0.114979 16 1 0 0.814062 -2.134295 -0.314956 17 6 0 -0.623690 -0.594109 -1.396481 18 1 0 -1.151045 -1.187849 -0.651329 19 6 0 -0.594950 0.750464 -1.574369 20 1 0 -1.092843 1.551893 -1.029757 21 6 0 0.236448 1.043348 -2.773945 22 6 0 0.183108 -1.212603 -2.491078 23 8 0 0.696432 -0.183102 -3.304076 24 8 0 0.587762 2.055762 -3.352654 25 8 0 0.499770 -2.349263 -2.798192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436211 0.000000 3 C 2.505384 2.675645 0.000000 4 C 1.605397 2.534265 1.436210 0.000000 5 H 1.125181 2.111413 3.108284 2.151072 0.000000 6 H 1.121215 2.139198 3.322084 2.237561 1.824123 7 H 2.161623 3.239760 2.113936 1.125285 2.111836 8 H 2.223858 3.260194 2.174536 1.119535 2.888214 9 C 2.502449 1.442862 2.487404 2.995738 2.875715 10 H 3.416512 2.127752 3.142624 3.881289 3.924909 11 H 2.999360 2.125248 3.283264 3.634639 2.953060 12 C 2.875054 2.510527 1.443760 2.456101 3.201361 13 H 3.937005 3.375563 2.143255 3.426803 4.311582 14 H 3.137603 3.046803 2.121527 2.732948 3.063050 15 H 3.370695 3.429680 1.092780 2.226636 4.116950 16 H 2.203581 1.096291 3.612805 3.450354 2.894901 17 C 3.097090 2.570382 3.243662 3.395676 4.196832 18 H 3.600262 2.640969 3.729308 4.095250 4.602478 19 C 3.426868 3.267218 2.727864 3.060358 4.518846 20 H 4.170285 3.915974 2.776096 3.522084 5.192426 21 C 3.417394 3.825837 3.176311 2.900938 4.448816 22 C 2.849487 2.806818 3.914960 3.478146 3.893254 23 O 3.083728 3.586186 3.870068 3.196147 4.076318 24 O 4.176695 4.822523 3.663187 3.309673 5.074777 25 O 3.227031 3.163380 4.857297 4.250131 4.072759 6 7 8 9 10 6 H 0.000000 7 H 2.830283 0.000000 8 H 2.319787 1.806544 0.000000 9 C 3.455677 3.535138 3.944354 0.000000 10 H 4.223077 4.549202 4.714332 1.119742 0.000000 11 H 3.996909 3.879563 4.678792 1.126470 1.811036 12 C 3.916624 2.825678 3.446822 1.580582 2.242197 13 H 4.934890 3.815906 4.306567 2.209832 2.369098 14 H 4.245079 2.639181 3.814729 2.165832 3.009783 15 H 3.997948 2.980031 2.521692 3.226870 3.588689 16 H 2.437124 4.231740 3.969800 2.193840 2.425201 17 C 3.073377 4.502618 3.409617 3.281942 3.217385 18 H 3.729646 5.150608 4.321751 3.084200 2.682455 19 C 3.496993 4.167187 2.862266 3.733482 3.788297 20 H 4.426444 4.545140 3.419614 4.010039 3.933076 21 C 3.147180 3.899549 2.182796 4.603725 4.929944 22 C 2.291787 4.489489 3.246500 3.998054 4.207012 23 O 2.393545 4.131895 2.531075 4.724106 5.114401 24 O 3.902463 4.093404 2.347117 5.520861 5.933684 25 O 2.463465 5.128790 4.088416 4.500795 4.721537 11 12 13 14 15 11 H 0.000000 12 C 2.137140 0.000000 13 H 2.713426 1.118083 0.000000 14 H 2.161579 1.124240 1.817549 0.000000 15 H 4.144998 2.194199 2.423973 3.012990 0.000000 16 H 2.803092 3.479162 4.197467 4.091240 4.197508 17 C 4.342193 3.786116 4.223615 4.760373 3.177130 18 H 4.088380 3.881949 4.157925 4.886863 3.712482 19 C 4.840643 3.654020 3.989979 4.644414 2.281576 20 H 5.116570 3.630953 3.676545 4.668146 1.971621 21 C 5.616632 4.411797 4.968037 5.200204 2.864578 22 C 4.899244 4.606963 5.294022 5.385900 4.057228 23 O 5.632212 4.922755 5.656674 5.617305 3.896046 24 O 6.487343 5.052218 5.581277 5.723448 3.237685 25 O 5.222916 5.376078 6.135471 6.041664 5.155266 16 17 18 19 20 16 H 0.000000 17 C 2.368332 0.000000 18 H 2.206932 1.088982 0.000000 19 C 3.448661 1.356594 2.217724 0.000000 20 H 4.211319 2.227087 2.766366 1.089398 0.000000 21 C 4.059271 2.306190 3.377703 1.488619 2.251183 22 C 2.446042 1.493854 2.272719 2.302034 3.377269 23 O 3.571530 2.355964 3.385225 2.351829 3.374054 24 O 5.180289 3.509423 4.565262 2.502980 2.911042 25 O 2.512260 2.511478 2.946709 3.507771 4.569770 21 22 23 24 25 21 C 0.000000 22 C 2.274241 0.000000 23 O 1.413083 1.408666 0.000000 24 O 1.217911 3.404155 2.242026 0.000000 25 O 3.402901 1.219258 2.233125 4.440655 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852913 0.593819 1.359947 2 6 0 1.319405 1.270251 0.182013 3 6 0 1.465527 -1.392239 -0.039062 4 6 0 0.844804 -1.003191 1.196269 5 1 0 1.570979 0.748201 2.212343 6 1 0 -0.165354 0.932733 1.684591 7 1 0 1.453536 -1.355858 2.074527 8 1 0 -0.203378 -1.363160 1.354679 9 6 0 2.504197 0.818993 -0.506816 10 1 0 2.506598 1.141665 -1.579057 11 1 0 3.434123 1.235364 -0.026391 12 6 0 2.708852 -0.743287 -0.381769 13 1 0 3.151572 -1.124838 -1.334936 14 1 0 3.467221 -0.875580 0.437554 15 1 0 0.956252 -1.997887 -0.792717 16 1 0 0.791096 2.153614 -0.195362 17 6 0 -0.667958 0.677967 -1.336688 18 1 0 -0.131969 1.331280 -2.023549 19 6 0 -0.812437 -0.670787 -1.354976 20 1 0 -0.441633 -1.417506 -2.056191 21 6 0 -1.688423 -1.060298 -0.216153 22 6 0 -1.462427 1.202479 -0.185468 23 8 0 -2.062223 0.113279 0.476519 24 8 0 -2.116553 -2.113448 0.220753 25 8 0 -1.668193 2.303885 0.295319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2122493 0.7747211 0.6130083 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.8348041207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.005690 -0.010507 -0.000246 Ang= -1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.308586127636E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006169395 0.001766039 0.006503115 2 6 -0.001390103 -0.002682112 -0.002350884 3 6 -0.000688666 -0.003286862 -0.001754128 4 6 0.006746032 -0.003380335 0.002441726 5 1 0.000382094 0.000000519 -0.000541246 6 1 0.004008163 -0.000164740 0.002283982 7 1 0.000135745 0.000024264 0.000028555 8 1 0.001965617 0.002784539 0.004506858 9 6 0.005077950 0.002584301 0.002141298 10 1 -0.000169220 0.000238859 -0.000356694 11 1 -0.000255108 -0.000143076 0.000025416 12 6 -0.003141635 0.000082405 0.001565173 13 1 -0.000400985 -0.000352274 -0.000232805 14 1 -0.000075361 0.000453578 -0.000056547 15 1 0.003884913 0.004705262 -0.000102657 16 1 -0.000541180 -0.000493669 -0.000244892 17 6 -0.000368166 -0.003196403 0.000053199 18 1 -0.001691891 -0.000049083 -0.000498625 19 6 -0.002445824 0.003844214 0.001319961 20 1 -0.003291329 -0.001592085 -0.000117175 21 6 -0.004490199 -0.003231908 -0.004070281 22 6 -0.003207596 -0.001048480 -0.002311206 23 8 -0.002473135 0.002950690 -0.003297307 24 8 -0.000993234 0.002569054 -0.003341938 25 8 -0.002746276 -0.002382697 -0.001592899 ------------------------------------------------------------------- Cartesian Forces: Max 0.006746032 RMS 0.002557613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014300475 RMS 0.003299938 Search for a saddle point. Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03285 0.00322 0.00543 0.00597 0.00784 Eigenvalues --- 0.00932 0.01092 0.01326 0.01583 0.02261 Eigenvalues --- 0.02512 0.02716 0.02988 0.03374 0.03636 Eigenvalues --- 0.03699 0.03768 0.03899 0.04127 0.04173 Eigenvalues --- 0.04557 0.04792 0.04887 0.05406 0.05772 Eigenvalues --- 0.06302 0.06390 0.06870 0.07228 0.07478 Eigenvalues --- 0.07677 0.08631 0.09182 0.09412 0.10185 Eigenvalues --- 0.11834 0.12520 0.13369 0.14692 0.16852 Eigenvalues --- 0.17884 0.22423 0.26479 0.27479 0.28630 Eigenvalues --- 0.31036 0.31634 0.31811 0.31959 0.33318 Eigenvalues --- 0.33738 0.34644 0.35050 0.35379 0.35459 Eigenvalues --- 0.36094 0.37747 0.38684 0.38785 0.41888 Eigenvalues --- 0.43447 0.46421 0.47420 0.54749 0.59096 Eigenvalues --- 0.67718 1.13908 1.20118 1.53056 Eigenvectors required to have negative eigenvalues: R7 R11 D24 D23 D5 1 -0.43658 -0.42139 -0.20930 -0.18988 0.18336 D2 D8 D22 D41 D40 1 0.17633 0.16252 -0.16020 -0.15221 -0.14827 RFO step: Lambda0=8.364625255D-05 Lambda=-7.21417056D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.958 Iteration 1 RMS(Cart)= 0.06134334 RMS(Int)= 0.00231689 Iteration 2 RMS(Cart)= 0.00287171 RMS(Int)= 0.00044130 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00044128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71405 0.00436 0.00000 0.00148 0.00103 2.71508 R2 3.03376 0.00174 0.00000 -0.00571 -0.00643 3.02733 R3 2.12628 0.00014 0.00000 -0.00203 -0.00203 2.12426 R4 2.11879 -0.00222 0.00000 -0.00062 -0.00062 2.11817 R5 2.72661 0.00055 0.00000 0.00434 0.00420 2.73081 R6 2.07169 0.00075 0.00000 0.00409 0.00409 2.07578 R7 4.85732 0.01171 0.00000 0.08986 0.09000 4.94732 R8 2.71404 0.00156 0.00000 0.00002 -0.00004 2.71401 R9 2.72831 -0.00045 0.00000 -0.00122 -0.00081 2.72750 R10 2.06505 -0.00012 0.00000 0.00615 0.00615 2.07121 R11 5.15492 0.01430 0.00000 0.19694 0.19697 5.35189 R12 2.12648 0.00014 0.00000 -0.00231 -0.00231 2.12417 R13 2.11561 -0.00369 0.00000 -0.01300 -0.01300 2.10262 R14 2.11601 -0.00001 0.00000 0.00300 0.00300 2.11900 R15 2.12872 -0.00009 0.00000 -0.00224 -0.00224 2.12648 R16 2.98687 -0.00480 0.00000 -0.00643 -0.00602 2.98085 R17 2.11287 -0.00003 0.00000 -0.00242 -0.00242 2.11045 R18 2.12451 -0.00006 0.00000 0.00121 0.00121 2.12572 R19 2.05788 0.00050 0.00000 0.00243 0.00243 2.06030 R20 2.56359 0.00691 0.00000 0.00255 0.00244 2.56603 R21 2.82298 0.00175 0.00000 0.00810 0.00803 2.83101 R22 2.05866 0.00027 0.00000 -0.00133 -0.00133 2.05734 R23 2.81308 0.00314 0.00000 0.01813 0.01793 2.83102 R24 2.67034 -0.00172 0.00000 -0.01601 -0.01571 2.65463 R25 2.30152 0.00344 0.00000 0.00359 0.00359 2.30511 R26 2.66199 0.00175 0.00000 0.00195 0.00233 2.66433 R27 2.30406 0.00191 0.00000 -0.00140 -0.00140 2.30266 A1 1.96768 -0.00056 0.00000 -0.00570 -0.00695 1.96073 A2 1.92775 -0.00008 0.00000 0.01559 0.01597 1.94372 A3 1.97153 0.00163 0.00000 -0.02003 -0.01972 1.95181 A4 1.78949 0.00131 0.00000 0.00003 0.00051 1.79000 A5 1.90247 -0.00102 0.00000 0.00674 0.00687 1.90934 A6 1.89521 -0.00139 0.00000 0.00591 0.00578 1.90100 A7 2.10710 -0.00519 0.00000 0.02656 0.02692 2.13402 A8 2.10053 0.00580 0.00000 -0.01815 -0.01849 2.08205 A9 1.69606 0.01054 0.00000 0.04350 0.04474 1.74079 A10 2.07531 -0.00066 0.00000 -0.00840 -0.00841 2.06690 A11 1.85537 -0.00532 0.00000 -0.05968 -0.06104 1.79433 A12 1.16982 -0.00138 0.00000 0.00353 0.00426 1.17408 A13 2.04273 -0.00487 0.00000 0.02324 0.02314 2.06587 A14 2.14352 0.00665 0.00000 -0.03889 -0.03890 2.10462 A15 1.55316 0.01055 0.00000 0.00414 0.00473 1.55789 A16 2.07916 -0.00119 0.00000 0.01617 0.01623 2.09539 A17 2.07802 -0.00542 0.00000 -0.02168 -0.02223 2.05580 A18 0.95784 -0.00051 0.00000 -0.00601 -0.00515 0.95268 A19 1.93369 0.00098 0.00000 -0.00528 -0.00538 1.92831 A20 1.80232 0.00077 0.00000 -0.00972 -0.00978 1.79254 A21 1.88615 0.00079 0.00000 0.09952 0.09908 1.98523 A22 1.93116 -0.00047 0.00000 0.02787 0.02791 1.95908 A23 2.02557 -0.00136 0.00000 -0.11569 -0.11472 1.91085 A24 1.87054 -0.00047 0.00000 0.01704 0.01536 1.88590 A25 1.94850 -0.00060 0.00000 -0.01871 -0.01837 1.93013 A26 1.93763 -0.00058 0.00000 0.01557 0.01627 1.95390 A27 1.95809 0.00207 0.00000 -0.00028 -0.00224 1.95585 A28 1.87561 0.00035 0.00000 -0.00156 -0.00177 1.87384 A29 1.93940 -0.00108 0.00000 0.00131 0.00193 1.94133 A30 1.79745 -0.00020 0.00000 0.00609 0.00648 1.80393 A31 1.93003 0.00184 0.00000 -0.02217 -0.02331 1.90672 A32 1.97139 -0.00074 0.00000 0.01452 0.01517 1.98656 A33 1.93374 -0.00038 0.00000 -0.00574 -0.00591 1.92783 A34 1.89772 -0.00020 0.00000 0.01007 0.01052 1.90824 A35 1.83518 -0.00094 0.00000 -0.00072 -0.00060 1.83457 A36 1.89023 0.00038 0.00000 0.00363 0.00346 1.89369 A37 1.42415 -0.00355 0.00000 0.01913 0.01926 1.44340 A38 1.89590 -0.00061 0.00000 -0.00442 -0.00468 1.89121 A39 1.44543 0.00949 0.00000 -0.00244 -0.00213 1.44330 A40 2.26579 0.00181 0.00000 0.00467 0.00423 2.27002 A41 2.13789 -0.00059 0.00000 -0.00986 -0.00964 2.12826 A42 1.87846 -0.00143 0.00000 0.00429 0.00431 1.88277 A43 1.73910 -0.00114 0.00000 -0.01933 -0.01955 1.71955 A44 1.41515 -0.00275 0.00000 -0.00481 -0.00492 1.41024 A45 1.62398 0.01011 0.00000 0.03877 0.03892 1.66290 A46 2.28353 0.00117 0.00000 -0.00098 -0.00143 2.28211 A47 1.88863 -0.00157 0.00000 -0.01338 -0.01315 1.87547 A48 2.10990 0.00016 0.00000 0.01395 0.01414 2.12403 A49 1.88952 0.00160 0.00000 0.01089 0.01032 1.89984 A50 2.35683 -0.00046 0.00000 0.00297 0.00324 2.36007 A51 2.03680 -0.00112 0.00000 -0.01391 -0.01364 2.02316 A52 1.89348 0.00120 0.00000 -0.00020 -0.00057 1.89291 A53 2.36145 -0.00173 0.00000 -0.00336 -0.00319 2.35826 A54 2.02785 0.00062 0.00000 0.00375 0.00392 2.03177 A55 1.87462 0.00021 0.00000 -0.00164 -0.00165 1.87297 D1 -0.79857 -0.00248 0.00000 0.02354 0.02349 -0.77508 D2 2.36683 0.00025 0.00000 0.02276 0.02242 2.38924 D3 1.18815 -0.00366 0.00000 -0.00857 -0.00869 1.17946 D4 1.19179 -0.00124 0.00000 0.02994 0.02993 1.22172 D5 -1.92600 0.00148 0.00000 0.02916 0.02886 -1.89714 D6 -3.10468 -0.00242 0.00000 -0.00217 -0.00224 -3.10692 D7 -2.96498 -0.00195 0.00000 0.03490 0.03501 -2.92996 D8 0.20042 0.00077 0.00000 0.03412 0.03394 0.23436 D9 -0.97826 -0.00314 0.00000 0.00279 0.00284 -0.97542 D10 0.12512 -0.00030 0.00000 0.03337 0.03322 0.15834 D11 2.19319 0.00004 0.00000 0.05803 0.05783 2.25102 D12 -2.11201 0.00017 0.00000 0.11230 0.11322 -1.99879 D13 -1.94777 -0.00071 0.00000 0.01760 0.01734 -1.93044 D14 0.12030 -0.00037 0.00000 0.04226 0.04194 0.16225 D15 2.09828 -0.00024 0.00000 0.09653 0.09734 2.19562 D16 2.32908 0.00064 0.00000 0.00816 0.00770 2.33678 D17 -1.88603 0.00098 0.00000 0.03282 0.03231 -1.85372 D18 0.09195 0.00111 0.00000 0.08709 0.08770 0.17965 D19 2.73337 0.00332 0.00000 -0.09388 -0.09436 2.63901 D20 -1.45735 0.00297 0.00000 -0.09785 -0.09809 -1.55544 D21 0.54326 0.00362 0.00000 -0.08074 -0.08109 0.46217 D22 -0.43169 0.00073 0.00000 -0.09325 -0.09344 -0.52512 D23 1.66078 0.00037 0.00000 -0.09723 -0.09717 1.56361 D24 -2.62179 0.00103 0.00000 -0.08011 -0.08017 -2.70197 D25 0.83124 -0.00353 0.00000 -0.11932 -0.11925 0.71199 D26 2.92370 -0.00389 0.00000 -0.12330 -0.12298 2.80072 D27 -1.35886 -0.00324 0.00000 -0.10618 -0.10598 -1.46485 D28 3.05682 0.00300 0.00000 0.01628 0.01644 3.07326 D29 -0.96973 0.00375 0.00000 0.02686 0.02662 -0.94311 D30 0.88447 0.00523 0.00000 0.03077 0.03067 0.91514 D31 -1.04490 0.00007 0.00000 0.04352 0.04250 -1.00241 D32 1.21173 0.00081 0.00000 0.05410 0.05268 1.26442 D33 3.06593 0.00230 0.00000 0.05801 0.05673 3.12266 D34 0.96267 0.00093 0.00000 0.05455 0.05467 1.01734 D35 -3.06388 0.00168 0.00000 0.06514 0.06486 -2.99902 D36 -1.20969 0.00316 0.00000 0.06904 0.06890 -1.14078 D37 0.78562 0.00219 0.00000 -0.02486 -0.02492 0.76071 D38 -1.20256 0.00096 0.00000 -0.02619 -0.02611 -1.22867 D39 2.94473 0.00302 0.00000 0.01558 0.01551 2.96024 D40 -2.15239 -0.00093 0.00000 -0.03007 -0.02983 -2.18223 D41 2.14261 -0.00216 0.00000 -0.03140 -0.03103 2.11158 D42 0.00672 -0.00010 0.00000 0.01036 0.01059 0.01731 D43 -1.35140 0.00371 0.00000 -0.00916 -0.00894 -1.36034 D44 2.94360 0.00248 0.00000 -0.01049 -0.01013 2.93347 D45 0.80771 0.00454 0.00000 0.03128 0.03149 0.83920 D46 -1.04919 -0.00268 0.00000 -0.03052 -0.03040 -1.07959 D47 3.10277 -0.00325 0.00000 -0.03757 -0.03743 3.06534 D48 0.97854 -0.00294 0.00000 -0.04835 -0.04838 0.93016 D49 1.89665 0.00130 0.00000 -0.03227 -0.03222 1.86442 D50 -0.23458 0.00073 0.00000 -0.03932 -0.03925 -0.27383 D51 -2.35881 0.00104 0.00000 -0.05011 -0.05020 -2.40901 D52 0.78566 0.00420 0.00000 -0.02315 -0.02319 0.76247 D53 -1.34557 0.00363 0.00000 -0.03020 -0.03021 -1.37578 D54 2.81338 0.00394 0.00000 -0.04098 -0.04116 2.77223 D55 1.33328 -0.00295 0.00000 0.02149 0.02203 1.35530 D56 -2.67844 -0.00194 0.00000 0.02127 0.02165 -2.65678 D57 -0.57009 -0.00322 0.00000 0.02969 0.03049 -0.53961 D58 -0.77313 -0.00221 0.00000 -0.00197 -0.00128 -0.77442 D59 1.49834 -0.00120 0.00000 -0.00220 -0.00166 1.49668 D60 -2.67650 -0.00248 0.00000 0.00623 0.00718 -2.66933 D61 -2.63810 -0.00357 0.00000 -0.03269 -0.03282 -2.67092 D62 -0.36662 -0.00256 0.00000 -0.03291 -0.03320 -0.39982 D63 1.74172 -0.00384 0.00000 -0.02449 -0.02436 1.71736 D64 0.35538 0.00001 0.00000 0.07488 0.07430 0.42968 D65 2.52927 0.00018 0.00000 0.08528 0.08489 2.61415 D66 -1.73273 0.00005 0.00000 0.09378 0.09352 -1.63920 D67 -1.83969 0.00006 0.00000 0.09889 0.09875 -1.74094 D68 0.33419 0.00022 0.00000 0.10929 0.10934 0.44353 D69 2.35538 0.00010 0.00000 0.11779 0.11798 2.47336 D70 2.44009 0.00023 0.00000 0.09689 0.09648 2.53657 D71 -1.66922 0.00039 0.00000 0.10728 0.10707 -1.56215 D72 0.35197 0.00026 0.00000 0.11578 0.11571 0.46768 D73 -0.15351 -0.00004 0.00000 -0.01613 -0.01625 -0.16977 D74 -1.66330 0.00444 0.00000 0.00691 0.00709 -1.65621 D75 1.53018 0.01008 0.00000 0.01592 0.01597 1.54615 D76 1.49763 -0.00467 0.00000 0.00803 0.00776 1.50539 D77 -0.01215 -0.00019 0.00000 0.03107 0.03110 0.01895 D78 -3.10186 0.00544 0.00000 0.04008 0.03999 -3.06187 D79 -1.69296 -0.00981 0.00000 -0.01349 -0.01386 -1.70682 D80 3.08045 -0.00533 0.00000 0.00955 0.00948 3.08992 D81 -0.00926 0.00031 0.00000 0.01856 0.01837 0.00911 D82 -1.86113 -0.00243 0.00000 0.00827 0.00833 -1.85281 D83 1.24739 0.00116 0.00000 0.01585 0.01597 1.26336 D84 3.10898 -0.00483 0.00000 -0.01636 -0.01644 3.09254 D85 -0.06568 -0.00124 0.00000 -0.00879 -0.00880 -0.07448 D86 0.01199 -0.00024 0.00000 0.00278 0.00263 0.01462 D87 3.12052 0.00335 0.00000 0.01035 0.01027 3.13079 D88 1.76975 0.00183 0.00000 -0.04253 -0.04302 1.72674 D89 -1.36267 -0.00104 0.00000 -0.03413 -0.03449 -1.39716 D90 0.00362 -0.00027 0.00000 -0.03387 -0.03382 -0.03020 D91 -3.12880 -0.00314 0.00000 -0.02547 -0.02529 3.12909 D92 -3.09224 0.00466 0.00000 -0.02550 -0.02545 -3.11769 D93 0.05853 0.00179 0.00000 -0.01710 -0.01693 0.04160 D94 0.00399 0.00010 0.00000 0.03487 0.03487 0.03886 D95 3.13833 0.00238 0.00000 0.02829 0.02827 -3.11659 D96 -0.00954 0.00006 0.00000 -0.02382 -0.02370 -0.03324 D97 -3.12522 -0.00270 0.00000 -0.02962 -0.02959 3.12838 Item Value Threshold Converged? Maximum Force 0.014300 0.000450 NO RMS Force 0.003300 0.000300 NO Maximum Displacement 0.267734 0.001800 NO RMS Displacement 0.061920 0.001200 NO Predicted change in Energy=-4.890362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.480879 -0.672453 -0.772363 2 6 0 1.444336 -1.257233 0.032546 3 6 0 1.471751 1.396751 0.196847 4 6 0 2.419772 0.928373 -0.775017 5 1 0 3.498738 -0.877504 -0.341622 6 1 0 2.450640 -1.047891 -1.828074 7 1 0 3.474455 1.216464 -0.513940 8 1 0 2.178872 1.365892 -1.769275 9 6 0 1.109795 -0.753397 1.344985 10 1 0 0.030226 -0.946985 1.578285 11 1 0 1.721065 -1.244128 2.152325 12 6 0 1.462277 0.776280 1.499969 13 1 0 0.750512 1.248691 2.219323 14 1 0 2.492114 0.795604 1.952101 15 1 0 0.656983 2.068220 -0.097394 16 1 0 0.897069 -2.130589 -0.347395 17 6 0 -0.649501 -0.597045 -1.393625 18 1 0 -1.174333 -1.187242 -0.642030 19 6 0 -0.626579 0.746294 -1.590526 20 1 0 -1.109173 1.553373 -1.041902 21 6 0 0.167063 1.004678 -2.834593 22 6 0 0.137771 -1.236859 -2.495967 23 8 0 0.638914 -0.220348 -3.334644 24 8 0 0.488879 1.997664 -3.465742 25 8 0 0.438238 -2.380274 -2.791097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436756 0.000000 3 C 2.497861 2.659206 0.000000 4 C 1.601994 2.525967 1.436190 0.000000 5 H 1.124110 2.122443 3.093681 2.147835 0.000000 6 H 1.120889 2.125648 3.321868 2.239532 1.826768 7 H 2.149880 3.246415 2.132731 1.124061 2.101187 8 H 2.289081 3.266021 2.089643 1.112657 2.968682 9 C 2.523804 1.445083 2.464218 3.006460 2.926960 10 H 3.406848 2.117845 3.078873 3.842516 3.965027 11 H 3.075375 2.137806 3.295495 3.711776 3.084526 12 C 2.880950 2.507754 1.443329 2.472952 3.205251 13 H 3.954131 3.397505 2.152328 3.443125 4.316467 14 H 3.094838 2.999445 2.117412 2.731306 3.012266 15 H 3.360576 3.419861 1.096037 2.205867 4.100306 16 H 2.194359 1.098457 3.615050 3.443652 2.887722 17 C 3.192324 2.618008 3.317308 3.482817 4.288736 18 H 3.693585 2.705065 3.792426 4.172662 4.692950 19 C 3.512623 3.307139 2.832099 3.158870 4.605944 20 H 4.232661 3.946435 2.867089 3.593787 5.256653 21 C 3.524103 3.868870 3.323486 3.053256 4.567009 22 C 2.963024 2.846208 3.995829 3.585725 4.008296 23 O 3.187870 3.614112 3.972412 3.323056 4.191495 24 O 4.283909 4.872912 3.839492 3.480192 5.204419 25 O 3.341304 3.201001 4.925634 4.351804 4.198202 6 7 8 9 10 6 H 0.000000 7 H 2.811130 0.000000 8 H 2.429746 1.810174 0.000000 9 C 3.457296 3.595493 3.915729 0.000000 10 H 4.179936 4.573907 4.601330 1.121327 0.000000 11 H 4.051464 4.029622 4.732942 1.125284 1.810180 12 C 3.921777 2.880703 3.398398 1.577396 2.241996 13 H 4.954407 3.858967 4.238262 2.214025 2.398068 14 H 4.205938 2.687652 3.777829 2.163054 3.039284 15 H 3.990315 2.972734 2.367403 3.201097 3.506021 16 H 2.403794 4.227697 3.986245 2.192273 2.420863 17 C 3.162733 4.590171 3.463225 3.258767 3.068670 18 H 3.816615 5.235020 4.362701 3.058381 2.537417 19 C 3.569986 4.265978 2.878612 3.725761 3.652389 20 H 4.478494 4.626218 3.372752 3.992774 3.796762 21 C 3.231229 4.045877 2.304940 4.631247 4.827132 22 C 2.414777 4.591370 3.386515 3.991426 4.085966 23 O 2.497385 4.249834 2.708875 4.733371 5.003536 24 O 3.975660 4.270489 2.476532 5.576466 5.858629 25 O 2.598541 5.228822 4.255312 4.494985 4.616523 11 12 13 14 15 11 H 0.000000 12 C 2.138829 0.000000 13 H 2.675931 1.116804 0.000000 14 H 2.189775 1.124883 1.819306 0.000000 15 H 4.143085 2.206620 2.459177 3.031119 0.000000 16 H 2.777297 3.490287 4.246063 4.049007 4.213092 17 C 4.314170 3.836472 4.291873 4.796155 3.238943 18 H 4.024299 3.923683 4.222101 4.909585 3.774703 19 C 4.845837 3.730332 4.082123 4.720051 2.371595 20 H 5.102876 3.698288 3.766544 4.744211 2.067963 21 C 5.686950 4.529699 5.093331 5.325599 2.977147 22 C 4.910548 4.666320 5.365386 5.427627 4.116586 23 O 5.685596 5.004466 5.746049 5.693521 3.964550 24 O 6.602286 5.205533 5.740155 5.900078 3.373279 25 O 5.232006 5.424549 6.194449 6.066509 5.205092 16 17 18 19 20 16 H 0.000000 17 C 2.416245 0.000000 18 H 2.295086 1.090265 0.000000 19 C 3.484729 1.357886 2.222215 0.000000 20 H 4.251932 2.226949 2.770400 1.088697 0.000000 21 C 4.068042 2.304058 3.378046 1.498110 2.267947 22 C 2.447784 1.498105 2.271819 2.310184 3.384459 23 O 3.555183 2.359972 3.387170 2.361740 3.385049 24 O 5.189719 3.510284 4.569820 2.515275 2.937033 25 O 2.498909 2.513167 2.939762 3.514346 4.574684 21 22 23 24 25 21 C 0.000000 22 C 2.267160 0.000000 23 O 1.404771 1.409901 0.000000 24 O 1.219810 3.394979 2.226942 0.000000 25 O 3.396075 1.218515 2.236291 4.429904 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936138 0.550086 1.409190 2 6 0 1.330381 1.252071 0.219208 3 6 0 1.553743 -1.384515 -0.045180 4 6 0 0.948893 -1.039540 1.210921 5 1 0 1.680604 0.699006 2.238174 6 1 0 -0.075897 0.872456 1.767321 7 1 0 1.557199 -1.393138 2.087531 8 1 0 -0.058233 -1.507613 1.278825 9 6 0 2.463681 0.842597 -0.578431 10 1 0 2.314289 1.129165 -1.652179 11 1 0 3.418804 1.326035 -0.231602 12 6 0 2.762848 -0.699524 -0.435119 13 1 0 3.209968 -1.079305 -1.385435 14 1 0 3.536518 -0.773860 0.378068 15 1 0 1.016765 -2.006353 -0.770623 16 1 0 0.768465 2.143932 -0.089727 17 6 0 -0.703934 0.680829 -1.326501 18 1 0 -0.187169 1.346670 -2.018084 19 6 0 -0.851356 -0.668659 -1.358128 20 1 0 -0.479995 -1.407794 -2.065964 21 6 0 -1.748187 -1.049563 -0.220173 22 6 0 -1.489691 1.202071 -0.162366 23 8 0 -2.086841 0.109060 0.498360 24 8 0 -2.211145 -2.094967 0.204956 25 8 0 -1.691566 2.302867 0.319581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2054947 0.7429259 0.5975449 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 483.6819624515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.006036 -0.008213 -0.001875 Ang= -1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.826766825526E-04 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000939325 0.003472858 0.003481694 2 6 0.000100044 -0.006204081 -0.001138483 3 6 -0.000970949 0.001780078 0.003403939 4 6 0.001139558 0.001312484 0.008384938 5 1 0.000034556 -0.000343729 -0.000010168 6 1 0.002636093 0.000372807 0.000679886 7 1 -0.000302863 0.000941235 0.000041846 8 1 0.004189696 -0.004514734 -0.006660392 9 6 0.004201805 0.002239100 0.000716935 10 1 0.000104704 -0.000015643 0.000534936 11 1 0.000474910 0.000020172 -0.000414720 12 6 -0.000683691 -0.001303621 -0.001986918 13 1 -0.000952567 -0.000388584 -0.000801367 14 1 -0.000348695 0.000639240 0.000586186 15 1 0.002373930 0.001779094 0.001584687 16 1 -0.001726192 0.001555690 -0.000459711 17 6 -0.000305665 -0.000670913 -0.002409753 18 1 0.000511628 0.000657564 0.000188407 19 6 0.000528006 -0.002329089 -0.005680551 20 1 -0.001274049 -0.000749272 -0.000128251 21 6 -0.001577926 0.005691229 0.001322824 22 6 -0.002144606 0.000595458 0.000651563 23 8 -0.002972753 -0.003913363 -0.001697556 24 8 -0.002301487 0.000987650 0.000910427 25 8 -0.001672813 -0.001611632 -0.001100399 ------------------------------------------------------------------- Cartesian Forces: Max 0.008384938 RMS 0.002378593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007950256 RMS 0.002110529 Search for a saddle point. Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03249 0.00266 0.00493 0.00641 0.00731 Eigenvalues --- 0.00946 0.01038 0.01324 0.01697 0.02371 Eigenvalues --- 0.02602 0.02751 0.03028 0.03399 0.03645 Eigenvalues --- 0.03698 0.03786 0.03955 0.04142 0.04290 Eigenvalues --- 0.04681 0.04787 0.05169 0.05460 0.05779 Eigenvalues --- 0.06302 0.06391 0.06867 0.07256 0.07479 Eigenvalues --- 0.07668 0.08794 0.09171 0.09407 0.10189 Eigenvalues --- 0.11818 0.12450 0.13301 0.14611 0.16850 Eigenvalues --- 0.17866 0.22418 0.26452 0.27460 0.28583 Eigenvalues --- 0.31066 0.31629 0.31804 0.31957 0.33308 Eigenvalues --- 0.33733 0.34656 0.35036 0.35377 0.35455 Eigenvalues --- 0.36081 0.37750 0.38686 0.38832 0.41853 Eigenvalues --- 0.43399 0.46298 0.47390 0.54651 0.58995 Eigenvalues --- 0.67695 1.13918 1.20118 1.53108 Eigenvectors required to have negative eigenvalues: R7 R11 D24 D23 D5 1 -0.44615 -0.44053 -0.20140 -0.18018 0.18012 D2 D8 D22 D41 A12 1 0.17291 0.15886 -0.15137 -0.14812 0.14548 RFO step: Lambda0=1.225550711D-04 Lambda=-5.50699009D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05937709 RMS(Int)= 0.00275594 Iteration 2 RMS(Cart)= 0.00303242 RMS(Int)= 0.00056678 Iteration 3 RMS(Cart)= 0.00001201 RMS(Int)= 0.00056662 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71508 0.00134 0.00000 0.00478 0.00504 2.72011 R2 3.02733 -0.00019 0.00000 0.00356 0.00329 3.03062 R3 2.12426 0.00009 0.00000 -0.00286 -0.00286 2.12140 R4 2.11817 -0.00084 0.00000 0.00995 0.00995 2.12812 R5 2.73081 -0.00050 0.00000 0.00489 0.00531 2.73612 R6 2.07578 -0.00022 0.00000 -0.00278 -0.00278 2.07301 R7 4.94732 0.00624 0.00000 0.07832 0.07803 5.02534 R8 2.71401 0.00317 0.00000 0.00686 0.00627 2.72028 R9 2.72750 -0.00181 0.00000 0.00028 0.00011 2.72761 R10 2.07121 -0.00110 0.00000 -0.00414 -0.00414 2.06707 R11 5.35189 0.00795 0.00000 0.13041 0.13071 5.48260 R12 2.12417 -0.00003 0.00000 -0.00453 -0.00453 2.11964 R13 2.10262 0.00327 0.00000 0.02642 0.02642 2.12904 R14 2.11900 0.00001 0.00000 0.00437 0.00437 2.12337 R15 2.12648 -0.00005 0.00000 -0.00393 -0.00393 2.12255 R16 2.98085 -0.00244 0.00000 -0.00693 -0.00653 2.97432 R17 2.11045 -0.00007 0.00000 -0.00020 -0.00020 2.11026 R18 2.12572 -0.00007 0.00000 -0.00039 -0.00039 2.12533 R19 2.06030 -0.00047 0.00000 -0.00042 -0.00042 2.05988 R20 2.56603 0.00207 0.00000 0.00026 0.00006 2.56609 R21 2.83101 -0.00163 0.00000 -0.00332 -0.00334 2.82766 R22 2.05734 -0.00006 0.00000 0.00275 0.00275 2.06009 R23 2.83102 -0.00331 0.00000 -0.02462 -0.02463 2.80638 R24 2.65463 0.00338 0.00000 0.02571 0.02577 2.68040 R25 2.30511 -0.00027 0.00000 -0.00558 -0.00558 2.29952 R26 2.66433 -0.00011 0.00000 -0.00540 -0.00534 2.65898 R27 2.30266 0.00137 0.00000 -0.00044 -0.00044 2.30222 A1 1.96073 0.00136 0.00000 0.01257 0.01217 1.97290 A2 1.94372 -0.00169 0.00000 -0.00365 -0.00433 1.93939 A3 1.95181 0.00185 0.00000 0.00456 0.00508 1.95689 A4 1.79000 0.00123 0.00000 0.01382 0.01410 1.80410 A5 1.90934 -0.00235 0.00000 -0.04465 -0.04466 1.86468 A6 1.90100 -0.00057 0.00000 0.01751 0.01759 1.91859 A7 2.13402 -0.00441 0.00000 -0.02633 -0.02669 2.10733 A8 2.08205 0.00406 0.00000 -0.00027 0.00007 2.08211 A9 1.74079 0.00588 0.00000 0.04665 0.04722 1.78801 A10 2.06690 0.00032 0.00000 0.02659 0.02661 2.09351 A11 1.79433 -0.00239 0.00000 -0.02148 -0.02147 1.77287 A12 1.17408 -0.00104 0.00000 -0.01821 -0.01753 1.15655 A13 2.06587 -0.00384 0.00000 -0.04462 -0.04541 2.02046 A14 2.10462 0.00500 0.00000 0.02122 0.02045 2.12507 A15 1.55789 0.00572 0.00000 0.03918 0.03964 1.59753 A16 2.09539 -0.00097 0.00000 0.03313 0.03334 2.12873 A17 2.05580 -0.00291 0.00000 0.00499 0.00510 2.06090 A18 0.95268 0.00008 0.00000 0.01741 0.01709 0.96978 A19 1.92831 -0.00022 0.00000 -0.01301 -0.01367 1.91464 A20 1.79254 0.00179 0.00000 0.03214 0.03227 1.82481 A21 1.98523 -0.00593 0.00000 -0.13249 -0.12980 1.85543 A22 1.95908 -0.00139 0.00000 -0.00185 -0.00191 1.95717 A23 1.91085 0.00615 0.00000 0.10977 0.10780 2.01865 A24 1.88590 -0.00093 0.00000 -0.00279 -0.00530 1.88060 A25 1.93013 -0.00016 0.00000 -0.01513 -0.01486 1.91526 A26 1.95390 -0.00069 0.00000 0.01760 0.01792 1.97182 A27 1.95585 0.00163 0.00000 -0.00628 -0.00794 1.94791 A28 1.87384 0.00026 0.00000 -0.00166 -0.00173 1.87211 A29 1.94133 -0.00128 0.00000 -0.01082 -0.01075 1.93058 A30 1.80393 0.00017 0.00000 0.01881 0.01935 1.82328 A31 1.90672 0.00145 0.00000 -0.00893 -0.01122 1.89550 A32 1.98656 -0.00070 0.00000 0.00516 0.00571 1.99227 A33 1.92783 -0.00015 0.00000 -0.00383 -0.00325 1.92458 A34 1.90824 -0.00085 0.00000 -0.00952 -0.00869 1.89955 A35 1.83457 -0.00003 0.00000 0.01157 0.01219 1.84677 A36 1.89369 0.00031 0.00000 0.00606 0.00573 1.89942 A37 1.44340 -0.00205 0.00000 0.00498 0.00527 1.44868 A38 1.89121 -0.00031 0.00000 -0.00484 -0.00544 1.88577 A39 1.44330 0.00504 0.00000 0.00953 0.00983 1.45313 A40 2.27002 0.00055 0.00000 -0.01680 -0.01710 2.25292 A41 2.12826 -0.00048 0.00000 0.02083 0.02096 2.14921 A42 1.88277 -0.00022 0.00000 -0.00428 -0.00412 1.87865 A43 1.71955 0.00007 0.00000 0.00069 0.00057 1.72012 A44 1.41024 -0.00196 0.00000 -0.00205 -0.00194 1.40830 A45 1.66290 0.00433 0.00000 -0.03916 -0.03872 1.62417 A46 2.28211 0.00011 0.00000 -0.02659 -0.02681 2.25530 A47 1.87547 0.00115 0.00000 0.01743 0.01720 1.89268 A48 2.12403 -0.00138 0.00000 0.01130 0.01102 2.13505 A49 1.89984 -0.00110 0.00000 -0.01497 -0.01527 1.88457 A50 2.36007 -0.00208 0.00000 -0.00849 -0.00835 2.35172 A51 2.02316 0.00321 0.00000 0.02338 0.02351 2.04667 A52 1.89291 -0.00007 0.00000 -0.00318 -0.00352 1.88940 A53 2.35826 -0.00053 0.00000 0.00145 0.00157 2.35983 A54 2.03177 0.00064 0.00000 0.00203 0.00216 2.03393 A55 1.87297 0.00028 0.00000 0.00679 0.00645 1.87941 D1 -0.77508 -0.00214 0.00000 -0.01817 -0.01799 -0.79308 D2 2.38924 -0.00085 0.00000 -0.01779 -0.01761 2.37164 D3 1.17946 -0.00268 0.00000 -0.02186 -0.02232 1.15714 D4 1.22172 -0.00084 0.00000 0.00447 0.00446 1.22619 D5 -1.89714 0.00046 0.00000 0.00485 0.00485 -1.89229 D6 -3.10692 -0.00138 0.00000 0.00078 0.00014 -3.10678 D7 -2.92996 -0.00147 0.00000 0.02772 0.02781 -2.90216 D8 0.23436 -0.00017 0.00000 0.02810 0.02819 0.26256 D9 -0.97542 -0.00201 0.00000 0.02403 0.02348 -0.95194 D10 0.15834 0.00020 0.00000 0.02692 0.02650 0.18484 D11 2.25102 -0.00053 0.00000 0.03660 0.03572 2.28674 D12 -1.99879 -0.00335 0.00000 -0.00974 -0.01082 -2.00961 D13 -1.93044 0.00080 0.00000 0.01680 0.01684 -1.91360 D14 0.16225 0.00007 0.00000 0.02648 0.02606 0.18830 D15 2.19562 -0.00275 0.00000 -0.01986 -0.02048 2.17514 D16 2.33678 0.00181 0.00000 0.00853 0.00872 2.34550 D17 -1.85372 0.00109 0.00000 0.01821 0.01794 -1.83578 D18 0.17965 -0.00174 0.00000 -0.02813 -0.02859 0.15106 D19 2.63901 0.00204 0.00000 -0.07964 -0.07944 2.55957 D20 -1.55544 0.00181 0.00000 -0.08035 -0.08001 -1.63546 D21 0.46217 0.00263 0.00000 -0.04946 -0.04909 0.41308 D22 -0.52512 0.00080 0.00000 -0.08035 -0.08017 -0.60529 D23 1.56361 0.00057 0.00000 -0.08105 -0.08074 1.48287 D24 -2.70197 0.00140 0.00000 -0.05017 -0.04982 -2.75178 D25 0.71199 -0.00154 0.00000 -0.11029 -0.11062 0.60137 D26 2.80072 -0.00177 0.00000 -0.11099 -0.11120 2.68953 D27 -1.46485 -0.00095 0.00000 -0.08010 -0.08027 -1.54512 D28 3.07326 0.00264 0.00000 0.01199 0.01192 3.08518 D29 -0.94311 0.00253 0.00000 -0.00472 -0.00506 -0.94817 D30 0.91514 0.00386 0.00000 -0.00612 -0.00622 0.90892 D31 -1.00241 -0.00068 0.00000 -0.00590 -0.00664 -1.00904 D32 1.26442 -0.00080 0.00000 -0.02262 -0.02362 1.24080 D33 3.12266 0.00053 0.00000 -0.02402 -0.02477 3.09788 D34 1.01734 0.00046 0.00000 0.02967 0.02987 1.04721 D35 -2.99902 0.00034 0.00000 0.01296 0.01289 -2.98614 D36 -1.14078 0.00168 0.00000 0.01156 0.01173 -1.12905 D37 0.76071 0.00148 0.00000 0.02465 0.02408 0.78479 D38 -1.22867 0.00024 0.00000 -0.00586 -0.00607 -1.23474 D39 2.96024 -0.00185 0.00000 -0.07542 -0.07768 2.88256 D40 -2.18223 0.00060 0.00000 -0.03421 -0.03407 -2.21629 D41 2.11158 -0.00065 0.00000 -0.06471 -0.06422 2.04736 D42 0.01731 -0.00274 0.00000 -0.13427 -0.13583 -0.11852 D43 -1.36034 0.00255 0.00000 0.00836 0.00891 -1.35142 D44 2.93347 0.00130 0.00000 -0.02215 -0.02124 2.91223 D45 0.83920 -0.00078 0.00000 -0.09171 -0.09285 0.74635 D46 -1.07959 -0.00169 0.00000 -0.09679 -0.09643 -1.17602 D47 3.06534 -0.00119 0.00000 -0.08139 -0.08083 2.98452 D48 0.93016 -0.00098 0.00000 -0.09014 -0.09000 0.84016 D49 1.86442 -0.00010 0.00000 -0.03960 -0.03969 1.82474 D50 -0.27383 0.00040 0.00000 -0.02419 -0.02408 -0.29791 D51 -2.40901 0.00061 0.00000 -0.03294 -0.03326 -2.44227 D52 0.76247 0.00120 0.00000 -0.07214 -0.07228 0.69019 D53 -1.37578 0.00170 0.00000 -0.05673 -0.05667 -1.43245 D54 2.77223 0.00192 0.00000 -0.06548 -0.06585 2.70638 D55 1.35530 -0.00219 0.00000 -0.02839 -0.02850 1.32680 D56 -2.65678 -0.00220 0.00000 -0.05555 -0.05588 -2.71266 D57 -0.53961 -0.00419 0.00000 -0.03891 -0.03900 -0.57861 D58 -0.77442 -0.00028 0.00000 -0.00165 -0.00139 -0.77581 D59 1.49668 -0.00029 0.00000 -0.02881 -0.02877 1.46791 D60 -2.66933 -0.00228 0.00000 -0.01216 -0.01190 -2.68122 D61 -2.67092 -0.00073 0.00000 -0.04627 -0.04586 -2.71678 D62 -0.39982 -0.00074 0.00000 -0.07343 -0.07324 -0.47305 D63 1.71736 -0.00273 0.00000 -0.05678 -0.05636 1.66100 D64 0.42968 0.00015 0.00000 0.09966 0.09958 0.52926 D65 2.61415 -0.00032 0.00000 0.09370 0.09354 2.70769 D66 -1.63920 -0.00038 0.00000 0.10229 0.10241 -1.53679 D67 -1.74094 0.00011 0.00000 0.13241 0.13247 -1.60848 D68 0.44353 -0.00036 0.00000 0.12645 0.12643 0.56995 D69 2.47336 -0.00042 0.00000 0.13504 0.13530 2.60866 D70 2.53657 0.00028 0.00000 0.12900 0.12893 2.66550 D71 -1.56215 -0.00019 0.00000 0.12303 0.12289 -1.43926 D72 0.46768 -0.00025 0.00000 0.13162 0.13176 0.59945 D73 -0.16977 0.00005 0.00000 0.02549 0.02518 -0.14458 D74 -1.65621 0.00257 0.00000 0.02966 0.02934 -1.62687 D75 1.54615 0.00492 0.00000 -0.01261 -0.01269 1.53346 D76 1.50539 -0.00280 0.00000 0.02098 0.02056 1.52595 D77 0.01895 -0.00028 0.00000 0.02516 0.02472 0.04366 D78 -3.06187 0.00207 0.00000 -0.01711 -0.01732 -3.07919 D79 -1.70682 -0.00532 0.00000 0.01790 0.01740 -1.68941 D80 3.08992 -0.00280 0.00000 0.02208 0.02156 3.11149 D81 0.00911 -0.00045 0.00000 -0.02019 -0.02047 -0.01137 D82 -1.85281 -0.00114 0.00000 -0.00375 -0.00346 -1.85627 D83 1.26336 0.00081 0.00000 0.01217 0.01265 1.27601 D84 3.09254 -0.00218 0.00000 -0.01035 -0.01083 3.08171 D85 -0.07448 -0.00022 0.00000 0.00557 0.00528 -0.06920 D86 0.01462 0.00004 0.00000 -0.00584 -0.00613 0.00849 D87 3.13079 0.00200 0.00000 0.01008 0.00998 3.14077 D88 1.72674 0.00249 0.00000 0.03096 0.03038 1.75711 D89 -1.39716 0.00004 0.00000 0.03723 0.03702 -1.36014 D90 -0.03020 0.00078 0.00000 0.04077 0.04075 0.01055 D91 3.12909 -0.00167 0.00000 0.04703 0.04740 -3.10670 D92 -3.11769 0.00282 0.00000 0.00476 0.00383 -3.11386 D93 0.04160 0.00037 0.00000 0.01103 0.01048 0.05207 D94 0.03886 -0.00074 0.00000 -0.04376 -0.04385 -0.00499 D95 -3.11659 0.00113 0.00000 -0.04894 -0.04944 3.11716 D96 -0.03324 0.00045 0.00000 0.03121 0.03146 -0.00178 D97 3.12838 -0.00107 0.00000 0.01866 0.01877 -3.13604 Item Value Threshold Converged? Maximum Force 0.007950 0.000450 NO RMS Force 0.002111 0.000300 NO Maximum Displacement 0.266257 0.001800 NO RMS Displacement 0.059922 0.001200 NO Predicted change in Energy=-3.759333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.526471 -0.662839 -0.718400 2 6 0 1.454233 -1.254282 0.038194 3 6 0 1.478969 1.405247 0.190661 4 6 0 2.460738 0.939168 -0.753311 5 1 0 3.521068 -0.871454 -0.241458 6 1 0 2.533261 -1.012451 -1.788888 7 1 0 3.497798 1.269791 -0.482526 8 1 0 2.278666 1.224995 -1.827771 9 6 0 1.084710 -0.726750 1.334942 10 1 0 -0.022223 -0.841763 1.489973 11 1 0 1.596807 -1.253366 2.184661 12 6 0 1.512548 0.779858 1.491097 13 1 0 0.851630 1.265658 2.248860 14 1 0 2.565096 0.760087 1.886886 15 1 0 0.676109 2.087535 -0.103272 16 1 0 0.929060 -2.127717 -0.367623 17 6 0 -0.683414 -0.636664 -1.418127 18 1 0 -1.202631 -1.229276 -0.664854 19 6 0 -0.691336 0.708419 -1.604213 20 1 0 -1.188153 1.482345 -1.018854 21 6 0 0.106355 1.019536 -2.817614 22 6 0 0.116034 -1.243250 -2.528063 23 8 0 0.579742 -0.204350 -3.356022 24 8 0 0.431241 2.043053 -3.389978 25 8 0 0.437983 -2.375195 -2.843125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439421 0.000000 3 C 2.490107 2.664011 0.000000 4 C 1.603735 2.539834 1.439508 0.000000 5 H 1.122594 2.120512 3.088732 2.159779 0.000000 6 H 1.126152 2.135653 3.297789 2.210542 1.841245 7 H 2.175816 3.289112 2.132417 1.121664 2.154898 8 H 2.203640 3.210660 2.178549 1.126637 2.907757 9 C 2.509775 1.447893 2.451577 3.004919 2.905480 10 H 3.377095 2.111340 2.998474 3.790665 3.943811 11 H 3.104957 2.151196 3.325379 3.766333 3.120046 12 C 2.826887 2.500410 1.443390 2.441682 3.124537 13 H 3.915204 3.405917 2.156206 3.421820 4.230228 14 H 2.968792 2.951163 2.114967 2.648321 2.847043 15 H 3.371466 3.434128 1.093845 2.219504 4.107129 16 H 2.195594 1.096988 3.618828 3.449721 2.883161 17 C 3.285372 2.659298 3.381346 3.579235 4.372339 18 H 3.772257 2.748424 3.855334 4.257963 4.756116 19 C 3.608226 3.339636 2.901269 3.273049 4.700792 20 H 4.300060 3.948251 2.929575 3.698642 5.321793 21 C 3.618570 3.891358 3.329048 3.132239 4.676825 22 C 3.069522 2.894231 4.032813 3.662011 4.118380 23 O 3.310139 3.658934 3.997296 3.408795 4.335544 24 O 4.341563 4.865316 3.784905 3.505628 5.287207 25 O 3.436335 3.254414 4.957746 4.409519 4.305267 6 7 8 9 10 6 H 0.000000 7 H 2.800990 0.000000 8 H 2.252221 1.816033 0.000000 9 C 3.455175 3.621100 3.903536 0.000000 10 H 4.160597 4.554115 4.535748 1.123639 0.000000 11 H 4.089508 4.134486 4.765167 1.123205 1.809217 12 C 3.874600 2.841909 3.435109 1.573942 2.232751 13 H 4.931640 3.802985 4.319376 2.204373 2.404319 14 H 4.080958 2.596892 3.754579 2.169532 3.068825 15 H 3.987509 2.962173 2.507202 3.186788 3.406889 16 H 2.416045 4.260831 3.897967 2.210354 2.451384 17 C 3.259706 4.689612 3.522429 3.273190 2.989363 18 H 3.907347 5.326596 4.415344 3.079553 2.487330 19 C 3.659717 4.372890 3.022870 3.721919 3.524878 20 H 4.545974 4.721331 3.569231 3.947957 3.613182 21 C 3.328232 4.125185 2.396025 4.609817 4.694281 22 C 2.538235 4.683580 3.355535 4.015957 4.040411 23 O 2.631573 4.352600 2.695352 4.746898 4.924665 24 O 4.039565 4.295926 2.553955 5.515768 5.686978 25 O 2.712688 5.312327 4.168983 4.537826 4.619409 11 12 13 14 15 11 H 0.000000 12 C 2.149914 0.000000 13 H 2.627716 1.116700 0.000000 14 H 2.253940 1.124677 1.822798 0.000000 15 H 4.152583 2.225234 2.497762 3.048134 0.000000 16 H 2.779303 3.499898 4.285670 4.012336 4.231101 17 C 4.308110 3.910546 4.407038 4.840129 3.316386 18 H 3.994643 4.007112 4.351370 4.966359 3.853087 19 C 4.841463 3.800414 4.187771 4.774389 2.454524 20 H 5.050012 3.753282 3.858189 4.801236 2.163335 21 C 5.693004 4.538702 5.126906 5.314607 2.972019 22 C 4.939894 4.711354 5.445614 5.431670 4.157815 23 O 5.730098 5.033225 5.800823 5.688573 3.980252 24 O 6.580389 5.156528 5.707676 5.834778 3.296115 25 O 5.280151 5.467588 6.273374 6.060330 5.242085 16 17 18 19 20 16 H 0.000000 17 C 2.434517 0.000000 18 H 2.332306 1.090044 0.000000 19 C 3.492636 1.357918 2.213252 0.000000 20 H 4.235474 2.214584 2.734669 1.090153 0.000000 21 C 4.072408 2.307661 3.377126 1.485075 2.263952 22 C 2.472002 1.496335 2.282678 2.305289 3.377496 23 O 3.570979 2.353273 3.386697 2.348962 3.381234 24 O 5.174725 3.508780 4.561138 2.496074 2.925587 25 O 2.535845 2.512098 2.957974 3.509835 4.566497 21 22 23 24 25 21 C 0.000000 22 C 2.281257 0.000000 23 O 1.418406 1.407073 0.000000 24 O 1.216856 3.412043 2.252560 0.000000 25 O 3.410986 1.218284 2.235112 4.451967 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034701 0.570969 1.412817 2 6 0 1.325374 1.277866 0.193088 3 6 0 1.577784 -1.362060 -0.059967 4 6 0 1.039423 -1.022438 1.231159 5 1 0 1.832945 0.746830 2.182294 6 1 0 0.027784 0.848287 1.834043 7 1 0 1.681907 -1.399811 2.069571 8 1 0 -0.015753 -1.366147 1.425529 9 6 0 2.417428 0.861316 -0.661486 10 1 0 2.153918 1.056428 -1.736223 11 1 0 3.374562 1.409041 -0.448216 12 6 0 2.776147 -0.655910 -0.445522 13 1 0 3.258919 -1.047818 -1.373077 14 1 0 3.527209 -0.677122 0.391349 15 1 0 1.037774 -2.009766 -0.756648 16 1 0 0.723059 2.154345 -0.075951 17 6 0 -0.785059 0.702993 -1.319345 18 1 0 -0.295998 1.375671 -2.023987 19 6 0 -0.909740 -0.648185 -1.371445 20 1 0 -0.516583 -1.348782 -2.108347 21 6 0 -1.736201 -1.088513 -0.218830 22 6 0 -1.549644 1.183211 -0.126106 23 8 0 -2.111388 0.064735 0.516785 24 8 0 -2.111298 -2.166036 0.204236 25 8 0 -1.768691 2.269220 0.380666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1892561 0.7311948 0.5913750 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.9131283710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.001592 -0.010413 -0.010975 Ang= -1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.848582519666E-03 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530401 -0.000220682 0.001117158 2 6 0.006486970 -0.003288970 -0.000582473 3 6 0.007389812 0.005524850 -0.004131719 4 6 -0.003338628 -0.005051378 -0.004561480 5 1 0.000436560 0.000322720 -0.000474293 6 1 0.002044288 -0.002435735 0.004321753 7 1 0.000143078 -0.000686960 0.001043819 8 1 -0.001050642 0.004438491 0.006425951 9 6 -0.000063903 0.000903332 -0.001484120 10 1 0.000414968 -0.000924481 0.001311729 11 1 0.001799809 0.000741805 -0.000645343 12 6 -0.004263198 -0.000817242 0.000847080 13 1 -0.000840733 0.000145699 -0.000664678 14 1 -0.000594588 -0.000133591 0.001339197 15 1 0.000694233 -0.000798573 0.000712324 16 1 -0.003073485 0.002554551 -0.000127822 17 6 -0.001140509 0.001378330 -0.002527843 18 1 0.001320553 -0.000811152 -0.000247247 19 6 -0.003214572 -0.001999285 0.006146475 20 1 -0.000658411 0.000064561 -0.001001489 21 6 0.001201083 -0.006120168 -0.001465782 22 6 -0.002540566 0.001832592 0.000544320 23 8 -0.000544771 0.006736129 -0.001909497 24 8 0.000639601 0.000461202 -0.003352970 25 8 -0.000716548 -0.001816044 -0.000633052 ------------------------------------------------------------------- Cartesian Forces: Max 0.007389812 RMS 0.002683580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005610160 RMS 0.001478163 Search for a saddle point. Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03190 0.00173 0.00476 0.00699 0.00804 Eigenvalues --- 0.00936 0.01191 0.01339 0.01837 0.02379 Eigenvalues --- 0.02641 0.02802 0.03091 0.03421 0.03651 Eigenvalues --- 0.03697 0.03786 0.03980 0.04143 0.04349 Eigenvalues --- 0.04714 0.04798 0.05228 0.05604 0.05856 Eigenvalues --- 0.06299 0.06409 0.06883 0.07263 0.07476 Eigenvalues --- 0.07656 0.09048 0.09190 0.09410 0.10285 Eigenvalues --- 0.11774 0.12337 0.13217 0.14604 0.16850 Eigenvalues --- 0.17886 0.22447 0.26441 0.27442 0.28564 Eigenvalues --- 0.31135 0.31622 0.31792 0.31955 0.33314 Eigenvalues --- 0.33730 0.34679 0.35014 0.35369 0.35453 Eigenvalues --- 0.36075 0.37766 0.38704 0.38934 0.41885 Eigenvalues --- 0.43408 0.46129 0.47387 0.54599 0.58889 Eigenvalues --- 0.67715 1.13917 1.20120 1.53340 Eigenvectors required to have negative eigenvalues: R11 R7 D24 D5 D2 1 -0.46275 -0.46191 -0.19390 0.17909 0.17543 D23 D8 A12 D40 D41 1 -0.16714 0.15203 0.15183 -0.14105 -0.13962 RFO step: Lambda0=2.694303072D-04 Lambda=-2.67709996D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04372524 RMS(Int)= 0.00147340 Iteration 2 RMS(Cart)= 0.00223252 RMS(Int)= 0.00054545 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00054544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72011 -0.00190 0.00000 -0.01202 -0.01232 2.70779 R2 3.03062 0.00213 0.00000 -0.00954 -0.00999 3.02063 R3 2.12140 0.00013 0.00000 0.00225 0.00225 2.12364 R4 2.12812 -0.00334 0.00000 -0.00413 -0.00413 2.12399 R5 2.73612 -0.00031 0.00000 -0.00656 -0.00641 2.72971 R6 2.07301 -0.00052 0.00000 0.00396 0.00396 2.07697 R7 5.02534 0.00416 0.00000 0.01797 0.01796 5.04330 R8 2.72028 -0.00335 0.00000 -0.00418 -0.00429 2.71598 R9 2.72761 0.00092 0.00000 0.00791 0.00803 2.73564 R10 2.06707 -0.00120 0.00000 0.00211 0.00211 2.06917 R11 5.48260 0.00347 0.00000 -0.00064 -0.00062 5.48199 R12 2.11964 0.00018 0.00000 0.00366 0.00366 2.12330 R13 2.12904 -0.00483 0.00000 -0.00843 -0.00843 2.12061 R14 2.12337 -0.00013 0.00000 0.00031 0.00031 2.12368 R15 2.12255 -0.00002 0.00000 0.00105 0.00105 2.12360 R16 2.97432 -0.00167 0.00000 -0.00301 -0.00238 2.97194 R17 2.11026 0.00011 0.00000 -0.00107 -0.00107 2.10919 R18 2.12533 -0.00008 0.00000 0.00203 0.00203 2.12736 R19 2.05988 -0.00036 0.00000 -0.00081 -0.00081 2.05908 R20 2.56609 -0.00031 0.00000 -0.00292 -0.00324 2.56285 R21 2.82766 -0.00018 0.00000 -0.00053 -0.00062 2.82704 R22 2.06009 -0.00019 0.00000 -0.00106 -0.00106 2.05903 R23 2.80638 0.00434 0.00000 0.01491 0.01483 2.82122 R24 2.68040 -0.00561 0.00000 -0.00987 -0.00965 2.67075 R25 2.29952 0.00214 0.00000 0.00239 0.00239 2.30192 R26 2.65898 0.00188 0.00000 -0.00187 -0.00167 2.65732 R27 2.30222 0.00166 0.00000 0.00164 0.00164 2.30387 A1 1.97290 -0.00117 0.00000 -0.00475 -0.00605 1.96685 A2 1.93939 0.00104 0.00000 0.01124 0.01145 1.95083 A3 1.95689 -0.00109 0.00000 -0.03430 -0.03390 1.92299 A4 1.80410 0.00021 0.00000 -0.00862 -0.00817 1.79593 A5 1.86468 0.00222 0.00000 0.04907 0.04961 1.91428 A6 1.91859 -0.00109 0.00000 -0.00935 -0.00970 1.90889 A7 2.10733 -0.00017 0.00000 0.05724 0.05611 2.16344 A8 2.08211 0.00133 0.00000 -0.01997 -0.02000 2.06211 A9 1.78801 0.00231 0.00000 0.00661 0.00890 1.79691 A10 2.09351 -0.00116 0.00000 -0.03568 -0.03719 2.05632 A11 1.77287 -0.00219 0.00000 -0.07845 -0.07888 1.69398 A12 1.15655 -0.00047 0.00000 -0.01310 -0.01395 1.14260 A13 2.02046 -0.00051 0.00000 0.04382 0.04279 2.06325 A14 2.12507 0.00149 0.00000 -0.01686 -0.01681 2.10827 A15 1.59753 0.00194 0.00000 0.00629 0.00825 1.60578 A16 2.12873 -0.00106 0.00000 -0.03088 -0.03031 2.09842 A17 2.06090 -0.00249 0.00000 -0.07881 -0.07897 1.98193 A18 0.96978 0.00031 0.00000 0.02096 0.02067 0.99045 A19 1.91464 0.00158 0.00000 0.01385 0.01270 1.92734 A20 1.82481 -0.00112 0.00000 -0.01610 -0.01573 1.80908 A21 1.85543 0.00347 0.00000 0.05166 0.05272 1.90815 A22 1.95717 -0.00028 0.00000 -0.00545 -0.00533 1.95184 A23 2.01865 -0.00394 0.00000 -0.04077 -0.04116 1.97749 A24 1.88060 0.00072 0.00000 0.00180 0.00121 1.88181 A25 1.91526 -0.00007 0.00000 -0.00337 -0.00352 1.91175 A26 1.97182 -0.00031 0.00000 0.00382 0.00474 1.97656 A27 1.94791 0.00080 0.00000 -0.00489 -0.00625 1.94166 A28 1.87211 0.00024 0.00000 -0.00292 -0.00312 1.86900 A29 1.93058 -0.00007 0.00000 0.01028 0.01088 1.94147 A30 1.82328 -0.00063 0.00000 -0.00239 -0.00212 1.82116 A31 1.89550 0.00045 0.00000 0.00287 0.00135 1.89685 A32 1.99227 -0.00039 0.00000 0.00216 0.00309 1.99536 A33 1.92458 0.00044 0.00000 -0.00227 -0.00257 1.92201 A34 1.89955 0.00078 0.00000 0.01374 0.01397 1.91352 A35 1.84677 -0.00135 0.00000 -0.01554 -0.01486 1.83190 A36 1.89942 0.00000 0.00000 -0.00213 -0.00228 1.89714 A37 1.44868 -0.00171 0.00000 -0.00051 -0.00004 1.44863 A38 1.88577 -0.00004 0.00000 -0.01878 -0.01934 1.86643 A39 1.45313 0.00317 0.00000 0.01684 0.01739 1.47051 A40 2.25292 0.00098 0.00000 0.01477 0.01440 2.26732 A41 2.14921 -0.00036 0.00000 -0.01701 -0.01683 2.13238 A42 1.87865 -0.00070 0.00000 0.00212 0.00231 1.88097 A43 1.72012 0.00003 0.00000 0.02175 0.02097 1.74109 A44 1.40830 -0.00113 0.00000 0.01221 0.01212 1.42042 A45 1.62417 0.00305 0.00000 -0.00660 -0.00618 1.61799 A46 2.25530 0.00127 0.00000 0.02062 0.01991 2.27522 A47 1.89268 -0.00143 0.00000 -0.00942 -0.00935 1.88333 A48 2.13505 0.00014 0.00000 -0.01175 -0.01160 2.12346 A49 1.88457 0.00185 0.00000 0.00758 0.00725 1.89182 A50 2.35172 0.00178 0.00000 0.00310 0.00326 2.35498 A51 2.04667 -0.00361 0.00000 -0.01082 -0.01068 2.03600 A52 1.88940 0.00137 0.00000 0.00524 0.00490 1.89430 A53 2.35983 -0.00127 0.00000 -0.00667 -0.00650 2.35333 A54 2.03393 -0.00009 0.00000 0.00146 0.00163 2.03556 A55 1.87941 -0.00108 0.00000 -0.00541 -0.00547 1.87394 D1 -0.79308 0.00003 0.00000 0.07407 0.07465 -0.71842 D2 2.37164 -0.00044 0.00000 -0.00465 -0.00494 2.36670 D3 1.15714 -0.00112 0.00000 0.00748 0.00719 1.16433 D4 1.22619 0.00023 0.00000 0.06762 0.06801 1.29420 D5 -1.89229 -0.00024 0.00000 -0.01111 -0.01158 -1.90386 D6 -3.10678 -0.00092 0.00000 0.00103 0.00055 -3.10623 D7 -2.90216 -0.00123 0.00000 0.03868 0.03943 -2.86273 D8 0.26256 -0.00169 0.00000 -0.04005 -0.04016 0.22239 D9 -0.95194 -0.00238 0.00000 -0.02791 -0.02803 -0.97998 D10 0.18484 0.00030 0.00000 -0.00070 -0.00047 0.18437 D11 2.28674 0.00015 0.00000 -0.00918 -0.00930 2.27744 D12 -2.00961 0.00191 0.00000 0.00718 0.00692 -2.00269 D13 -1.91360 -0.00047 0.00000 -0.00633 -0.00599 -1.91959 D14 0.18830 -0.00062 0.00000 -0.01481 -0.01482 0.17348 D15 2.17514 0.00114 0.00000 0.00155 0.00140 2.17655 D16 2.34550 -0.00025 0.00000 -0.01214 -0.01197 2.33353 D17 -1.83578 -0.00041 0.00000 -0.02062 -0.02080 -1.85659 D18 0.15106 0.00135 0.00000 -0.00426 -0.00458 0.14648 D19 2.55957 0.00088 0.00000 -0.07772 -0.07858 2.48099 D20 -1.63546 0.00093 0.00000 -0.08126 -0.08187 -1.71733 D21 0.41308 0.00047 0.00000 -0.08510 -0.08569 0.32739 D22 -0.60529 0.00138 0.00000 0.00174 0.00099 -0.60430 D23 1.48287 0.00143 0.00000 -0.00180 -0.00231 1.48056 D24 -2.75178 0.00097 0.00000 -0.00564 -0.00613 -2.75791 D25 0.60137 -0.00034 0.00000 -0.05561 -0.05486 0.54651 D26 2.68953 -0.00029 0.00000 -0.05915 -0.05815 2.63137 D27 -1.54512 -0.00075 0.00000 -0.06299 -0.06198 -1.60710 D28 3.08518 -0.00007 0.00000 -0.03977 -0.04031 3.04487 D29 -0.94817 0.00041 0.00000 -0.02630 -0.02708 -0.97524 D30 0.90892 0.00065 0.00000 -0.01842 -0.01911 0.88981 D31 -1.00904 -0.00023 0.00000 -0.00664 -0.00745 -1.01649 D32 1.24080 0.00026 0.00000 0.00683 0.00578 1.24658 D33 3.09788 0.00049 0.00000 0.01471 0.01375 3.11163 D34 1.04721 -0.00064 0.00000 -0.01509 -0.01447 1.03274 D35 -2.98614 -0.00015 0.00000 -0.00162 -0.00124 -2.98738 D36 -1.12905 0.00008 0.00000 0.00626 0.00673 -1.12232 D37 0.78479 -0.00130 0.00000 -0.06175 -0.06199 0.72280 D38 -1.23474 -0.00074 0.00000 -0.04733 -0.04730 -1.28205 D39 2.88256 0.00172 0.00000 -0.01185 -0.01258 2.86998 D40 -2.21629 -0.00057 0.00000 -0.02879 -0.02873 -2.24503 D41 2.04736 -0.00001 0.00000 -0.01437 -0.01405 2.03331 D42 -0.11852 0.00245 0.00000 0.02110 0.02068 -0.09785 D43 -1.35142 0.00062 0.00000 0.01121 0.01119 -1.34023 D44 2.91223 0.00118 0.00000 0.02563 0.02588 2.93811 D45 0.74635 0.00364 0.00000 0.06110 0.06060 0.80695 D46 -1.17602 0.00156 0.00000 0.05344 0.05371 -1.12231 D47 2.98452 0.00049 0.00000 0.03222 0.03256 3.01707 D48 0.84016 0.00044 0.00000 0.03519 0.03530 0.87545 D49 1.82474 0.00105 0.00000 0.02166 0.02179 1.84653 D50 -0.29791 -0.00001 0.00000 0.00044 0.00064 -0.29727 D51 -2.44227 -0.00007 0.00000 0.00341 0.00338 -2.43889 D52 0.69019 0.00209 0.00000 0.04003 0.03920 0.72939 D53 -1.43245 0.00102 0.00000 0.01881 0.01804 -1.41441 D54 2.70638 0.00096 0.00000 0.02178 0.02078 2.72716 D55 1.32680 -0.00144 0.00000 -0.03350 -0.03327 1.29353 D56 -2.71266 -0.00022 0.00000 -0.01376 -0.01360 -2.72626 D57 -0.57861 -0.00052 0.00000 -0.02511 -0.02486 -0.60347 D58 -0.77581 -0.00120 0.00000 -0.06222 -0.06165 -0.83746 D59 1.46791 0.00001 0.00000 -0.04248 -0.04197 1.42594 D60 -2.68122 -0.00029 0.00000 -0.05383 -0.05324 -2.73446 D61 -2.71678 -0.00129 0.00000 -0.07166 -0.07149 -2.78827 D62 -0.47305 -0.00007 0.00000 -0.05193 -0.05181 -0.52487 D63 1.66100 -0.00037 0.00000 -0.06328 -0.06308 1.59792 D64 0.52926 -0.00039 0.00000 0.02232 0.02103 0.55029 D65 2.70769 -0.00008 0.00000 0.03576 0.03499 2.74268 D66 -1.53679 -0.00041 0.00000 0.03185 0.03123 -1.50557 D67 -1.60848 -0.00081 0.00000 0.02277 0.02223 -1.58624 D68 0.56995 -0.00050 0.00000 0.03621 0.03619 0.60615 D69 2.60866 -0.00083 0.00000 0.03230 0.03243 2.64109 D70 2.66550 -0.00072 0.00000 0.02271 0.02198 2.68747 D71 -1.43926 -0.00041 0.00000 0.03615 0.03594 -1.40332 D72 0.59945 -0.00074 0.00000 0.03224 0.03217 0.63162 D73 -0.14458 0.00008 0.00000 0.01999 0.02025 -0.12434 D74 -1.62687 0.00142 0.00000 -0.01494 -0.01489 -1.64176 D75 1.53346 0.00309 0.00000 0.01881 0.01907 1.55253 D76 1.52595 -0.00186 0.00000 0.00940 0.00928 1.53523 D77 0.04366 -0.00052 0.00000 -0.02553 -0.02586 0.01780 D78 -3.07919 0.00114 0.00000 0.00822 0.00810 -3.07109 D79 -1.68941 -0.00316 0.00000 0.00667 0.00656 -1.68285 D80 3.11149 -0.00182 0.00000 -0.02826 -0.02857 3.08291 D81 -0.01137 -0.00016 0.00000 0.00549 0.00538 -0.00598 D82 -1.85627 -0.00074 0.00000 0.02765 0.02793 -1.82833 D83 1.27601 0.00015 0.00000 0.03308 0.03335 1.30936 D84 3.08171 -0.00096 0.00000 0.01193 0.01188 3.09359 D85 -0.06920 -0.00007 0.00000 0.01735 0.01730 -0.05190 D86 0.00849 0.00018 0.00000 0.01288 0.01280 0.02130 D87 3.14077 0.00107 0.00000 0.01830 0.01822 -3.12420 D88 1.75711 0.00106 0.00000 -0.00208 -0.00264 1.75448 D89 -1.36014 -0.00032 0.00000 0.00526 0.00490 -1.35523 D90 0.01055 0.00013 0.00000 -0.02177 -0.02166 -0.01110 D91 -3.10670 -0.00124 0.00000 -0.01443 -0.01411 -3.12081 D92 -3.11386 0.00164 0.00000 0.00876 0.00834 -3.10552 D93 0.05207 0.00026 0.00000 0.01609 0.01588 0.06795 D94 -0.00499 -0.00002 0.00000 0.02944 0.02923 0.02425 D95 3.11716 0.00115 0.00000 0.02375 0.02343 3.14059 D96 -0.00178 -0.00009 0.00000 -0.02625 -0.02606 -0.02784 D97 -3.13604 -0.00078 0.00000 -0.03047 -0.03030 3.11685 Item Value Threshold Converged? Maximum Force 0.005610 0.000450 NO RMS Force 0.001478 0.000300 NO Maximum Displacement 0.228140 0.001800 NO RMS Displacement 0.044404 0.001200 NO Predicted change in Energy=-1.386214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.564775 -0.663843 -0.731493 2 6 0 1.507971 -1.244454 0.042625 3 6 0 1.531927 1.416247 0.180024 4 6 0 2.494825 0.932583 -0.771051 5 1 0 3.572488 -0.859548 -0.274215 6 1 0 2.545772 -1.069646 -1.779475 7 1 0 3.539535 1.250456 -0.506449 8 1 0 2.289045 1.269439 -1.821511 9 6 0 1.044584 -0.711930 1.302891 10 1 0 -0.071927 -0.821194 1.369247 11 1 0 1.481413 -1.238445 2.194404 12 6 0 1.481934 0.787916 1.483235 13 1 0 0.802077 1.291962 2.210892 14 1 0 2.514468 0.737959 1.928983 15 1 0 0.750735 2.121404 -0.122350 16 1 0 0.982766 -2.117580 -0.369436 17 6 0 -0.670389 -0.656433 -1.382672 18 1 0 -1.164090 -1.277287 -0.635635 19 6 0 -0.686082 0.690172 -1.542971 20 1 0 -1.180795 1.464718 -0.957698 21 6 0 0.079335 1.013748 -2.783236 22 6 0 0.100630 -1.243014 -2.522623 23 8 0 0.558946 -0.193891 -3.339116 24 8 0 0.382138 2.040827 -3.363960 25 8 0 0.398684 -2.373830 -2.867234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432900 0.000000 3 C 2.494877 2.664354 0.000000 4 C 1.598448 2.524964 1.437236 0.000000 5 H 1.123784 2.123857 3.090221 2.149404 0.000000 6 H 1.123968 2.104196 3.323730 2.242418 1.834147 7 H 2.159941 3.263942 2.128197 1.123600 2.123002 8 H 2.236458 3.225637 2.144976 1.122177 2.928128 9 C 2.540081 1.444500 2.455090 3.018089 2.983178 10 H 3.374916 2.105979 2.998790 3.774232 3.998024 11 H 3.172493 2.151951 3.332817 3.812387 3.257336 12 C 2.860973 2.491298 1.447638 2.475618 3.189543 13 H 3.948405 3.410729 2.161609 3.447685 4.298828 14 H 3.007609 2.915706 2.117620 2.707111 2.919849 15 H 3.379260 3.453928 1.094960 2.208157 4.107484 16 H 2.178804 1.099083 3.618206 3.427990 2.880689 17 C 3.300056 2.668799 3.404147 3.594110 4.389981 18 H 3.780203 2.756995 3.897298 4.276625 4.768679 19 C 3.613851 3.327275 2.900942 3.282193 4.706037 20 H 4.314074 3.945849 2.942044 3.718627 5.335078 21 C 3.633370 3.889212 3.324596 3.144848 4.691113 22 C 3.100902 2.925937 4.052726 3.678777 4.154056 23 O 3.323237 3.666129 3.990436 3.407569 4.349500 24 O 4.359934 4.864709 3.777822 3.523468 5.304435 25 O 3.489612 3.312595 4.993466 4.440738 4.369190 6 7 8 9 10 6 H 0.000000 7 H 2.826842 0.000000 8 H 2.353506 1.814793 0.000000 9 C 3.447101 3.653691 3.903382 0.000000 10 H 4.102258 4.566468 4.486186 1.123805 0.000000 11 H 4.117410 4.210120 4.803053 1.123759 1.807718 12 C 3.902251 2.899398 3.435787 1.572685 2.239802 13 H 4.953856 3.857375 4.297889 2.213336 2.436735 14 H 4.125661 2.691607 3.794666 2.157482 3.071433 15 H 4.018833 2.946776 2.445279 3.185190 3.400076 16 H 2.351460 4.230782 3.909831 2.185487 2.411640 17 C 3.266785 4.703983 3.558062 3.186919 2.821056 18 H 3.887744 5.341373 4.451544 2.992616 2.328174 19 C 3.687515 4.386814 3.043766 3.613865 3.338028 20 H 4.581006 4.746688 3.581074 3.847125 3.445237 21 C 3.381032 4.148828 2.423450 4.539395 4.542357 22 C 2.561453 4.701960 3.404870 3.975884 3.918464 23 O 2.673369 4.358217 2.727215 4.696002 4.791679 24 O 4.106939 4.331191 2.571086 5.458571 5.549828 25 O 2.737535 5.345437 4.235611 4.535310 4.536509 11 12 13 14 15 11 H 0.000000 12 C 2.147534 0.000000 13 H 2.620063 1.116133 0.000000 14 H 2.245846 1.125750 1.821723 0.000000 15 H 4.146061 2.211502 2.476817 3.038526 0.000000 16 H 2.755867 3.481877 4.279686 3.972775 4.252513 17 C 4.214790 3.864202 4.344893 4.801530 3.365171 18 H 3.874186 3.969398 4.309242 4.916327 3.934604 19 C 4.731339 3.723946 4.082677 4.722316 2.476092 20 H 4.932564 3.675098 3.741869 4.745111 2.204507 21 C 5.640487 4.496783 5.053817 5.311397 2.959391 22 C 4.914969 4.698891 5.415191 5.437616 4.183689 23 O 5.706302 5.007087 5.750604 5.696075 3.967991 24 O 6.546559 5.125879 5.640578 5.853165 3.263494 25 O 5.299205 5.486041 6.275995 6.096184 5.278774 16 17 18 19 20 16 H 0.000000 17 C 2.427862 0.000000 18 H 2.320764 1.089616 0.000000 19 C 3.470693 1.356203 2.218703 0.000000 20 H 4.226098 2.222701 2.760905 1.089591 0.000000 21 C 4.055593 2.305032 3.377445 1.492923 2.263601 22 C 2.485808 1.496007 2.271874 2.305611 3.379771 23 O 3.563594 2.356455 3.383992 2.357497 3.383612 24 O 5.159484 3.508351 4.565572 2.506264 2.926560 25 O 2.577947 2.509242 2.936784 3.509771 4.568975 21 22 23 24 25 21 C 0.000000 22 C 2.271861 0.000000 23 O 1.413302 1.406191 0.000000 24 O 1.218122 3.401574 2.241839 0.000000 25 O 3.403634 1.219154 2.236178 4.442545 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.038137 0.584958 1.448364 2 6 0 1.329708 1.284900 0.232522 3 6 0 1.605042 -1.353474 -0.016393 4 6 0 1.058846 -1.002913 1.265958 5 1 0 1.827976 0.758154 2.228778 6 1 0 0.039313 0.906722 1.851009 7 1 0 1.710939 -1.358242 2.109162 8 1 0 0.026763 -1.409708 1.435087 9 6 0 2.351467 0.881572 -0.705515 10 1 0 1.989940 1.059687 -1.754567 11 1 0 3.312785 1.451232 -0.586399 12 6 0 2.760359 -0.621859 -0.491408 13 1 0 3.206499 -1.026688 -1.430995 14 1 0 3.556418 -0.596050 0.304165 15 1 0 1.069952 -2.034382 -0.686452 16 1 0 0.706172 2.151278 -0.029348 17 6 0 -0.773559 0.711661 -1.307008 18 1 0 -0.298729 1.417169 -1.988226 19 6 0 -0.857452 -0.640289 -1.373946 20 1 0 -0.459831 -1.336250 -2.112014 21 6 0 -1.703045 -1.104699 -0.234597 22 6 0 -1.571758 1.160671 -0.124086 23 8 0 -2.101738 0.025472 0.514521 24 8 0 -2.073959 -2.190316 0.174888 25 8 0 -1.838637 2.241582 0.372649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1810413 0.7328172 0.5954836 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.9236219403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.001028 -0.000579 -0.007630 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.132754718788E-02 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002299522 0.001137704 0.003532066 2 6 -0.003712068 -0.008900968 -0.001735794 3 6 -0.000809543 0.002998680 0.001176223 4 6 -0.000418798 -0.002603258 0.000709134 5 1 0.000109968 -0.000369862 -0.000283839 6 1 0.003222767 0.001574066 0.000992452 7 1 -0.000102140 0.000051044 0.000385311 8 1 0.000288358 0.000422390 0.002058826 9 6 0.004108757 0.004815450 0.001642096 10 1 0.000185174 -0.000468347 0.001720685 11 1 0.001642695 0.000503661 -0.000632924 12 6 0.001600295 -0.001403800 -0.004181869 13 1 -0.001234430 -0.000083089 -0.001436419 14 1 -0.000632354 0.000823201 0.001152601 15 1 0.000658616 0.000311136 0.000040345 16 1 -0.002189123 0.000927776 -0.000893848 17 6 -0.001280042 0.000322418 -0.002374510 18 1 0.000566673 -0.000035359 0.000460713 19 6 -0.001612199 0.000038340 -0.001333591 20 1 0.000005471 -0.000584090 0.000345193 21 6 0.001855276 -0.000527656 0.001073282 22 6 -0.001042047 -0.002316247 0.000347129 23 8 -0.001996828 0.003452160 -0.001641156 24 8 -0.000934799 0.000000939 -0.001102851 25 8 -0.000579201 -0.000086288 -0.000019255 ------------------------------------------------------------------- Cartesian Forces: Max 0.008900968 RMS 0.001938631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004312366 RMS 0.001234915 Search for a saddle point. Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02964 0.00104 0.00571 0.00692 0.00794 Eigenvalues --- 0.00966 0.01298 0.01441 0.02051 0.02407 Eigenvalues --- 0.02664 0.02864 0.03091 0.03580 0.03647 Eigenvalues --- 0.03723 0.03789 0.04055 0.04140 0.04323 Eigenvalues --- 0.04700 0.04849 0.05219 0.05576 0.05860 Eigenvalues --- 0.06342 0.06404 0.06891 0.07269 0.07483 Eigenvalues --- 0.07643 0.09032 0.09300 0.09412 0.10338 Eigenvalues --- 0.11922 0.12303 0.13216 0.14555 0.16859 Eigenvalues --- 0.17869 0.22415 0.26431 0.27452 0.28539 Eigenvalues --- 0.31130 0.31622 0.31789 0.31954 0.33308 Eigenvalues --- 0.33737 0.34675 0.35007 0.35369 0.35452 Eigenvalues --- 0.36077 0.37765 0.38718 0.38912 0.41877 Eigenvalues --- 0.43370 0.46122 0.47377 0.54662 0.58865 Eigenvalues --- 0.67728 1.13978 1.20122 1.53643 Eigenvectors required to have negative eigenvalues: R7 R11 D24 D5 D2 1 -0.48429 -0.47619 -0.19092 0.19043 0.18340 D8 A12 D23 D22 D51 1 0.17188 0.16698 -0.16691 -0.13758 0.13637 RFO step: Lambda0=2.237557239D-04 Lambda=-1.42006139D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03010680 RMS(Int)= 0.00048864 Iteration 2 RMS(Cart)= 0.00070662 RMS(Int)= 0.00020408 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00020408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70779 0.00293 0.00000 0.01520 0.01517 2.72296 R2 3.02063 0.00052 0.00000 -0.00379 -0.00382 3.01681 R3 2.12364 0.00005 0.00000 0.00008 0.00008 2.12372 R4 2.12399 -0.00155 0.00000 0.00074 0.00074 2.12473 R5 2.72971 0.00136 0.00000 0.00996 0.01009 2.73979 R6 2.07697 0.00064 0.00000 -0.00245 -0.00245 2.07451 R7 5.04330 0.00377 0.00000 -0.04192 -0.04206 5.00124 R8 2.71598 -0.00142 0.00000 0.00555 0.00558 2.72156 R9 2.73564 -0.00325 0.00000 -0.00341 -0.00350 2.73214 R10 2.06917 -0.00028 0.00000 -0.00147 -0.00147 2.06771 R11 5.48199 0.00333 0.00000 -0.05960 -0.05944 5.42255 R12 2.12330 0.00001 0.00000 0.00122 0.00122 2.12452 R13 2.12061 -0.00185 0.00000 -0.00192 -0.00192 2.11869 R14 2.12368 -0.00004 0.00000 0.00176 0.00176 2.12544 R15 2.12360 -0.00010 0.00000 -0.00030 -0.00030 2.12329 R16 2.97194 -0.00217 0.00000 -0.01260 -0.01276 2.95919 R17 2.10919 -0.00022 0.00000 0.00078 0.00078 2.10997 R18 2.12736 -0.00016 0.00000 0.00005 0.00005 2.12740 R19 2.05908 0.00008 0.00000 0.00093 0.00093 2.06001 R20 2.56285 0.00168 0.00000 0.00317 0.00320 2.56606 R21 2.82704 -0.00003 0.00000 -0.00517 -0.00514 2.82190 R22 2.05903 -0.00023 0.00000 -0.00025 -0.00025 2.05878 R23 2.82122 -0.00001 0.00000 -0.00029 -0.00036 2.82085 R24 2.67075 -0.00167 0.00000 -0.00292 -0.00290 2.66786 R25 2.30192 0.00029 0.00000 0.00059 0.00059 2.30251 R26 2.65732 0.00228 0.00000 0.00387 0.00396 2.66127 R27 2.30387 -0.00006 0.00000 -0.00127 -0.00127 2.30260 A1 1.96685 -0.00048 0.00000 0.00506 0.00460 1.97145 A2 1.95083 -0.00017 0.00000 -0.01041 -0.01028 1.94056 A3 1.92299 0.00212 0.00000 0.02641 0.02660 1.94959 A4 1.79593 0.00115 0.00000 0.00957 0.00977 1.80570 A5 1.91428 -0.00180 0.00000 -0.02743 -0.02734 1.88694 A6 1.90889 -0.00100 0.00000 -0.00578 -0.00583 1.90305 A7 2.16344 -0.00431 0.00000 -0.04304 -0.04298 2.12046 A8 2.06211 0.00286 0.00000 0.01597 0.01603 2.07813 A9 1.79691 0.00272 0.00000 -0.00183 -0.00138 1.79553 A10 2.05632 0.00147 0.00000 0.02798 0.02771 2.08402 A11 1.69398 -0.00050 0.00000 0.03707 0.03699 1.73097 A12 1.14260 -0.00036 0.00000 -0.00532 -0.00532 1.13727 A13 2.06325 -0.00284 0.00000 -0.03646 -0.03656 2.02670 A14 2.10827 0.00237 0.00000 0.01190 0.01164 2.11990 A15 1.60578 0.00272 0.00000 0.00936 0.00951 1.61529 A16 2.09842 0.00058 0.00000 0.02971 0.02962 2.12804 A17 1.98193 -0.00067 0.00000 0.01093 0.01075 1.99268 A18 0.99045 -0.00018 0.00000 0.02242 0.02225 1.01269 A19 1.92734 0.00185 0.00000 0.00958 0.00928 1.93662 A20 1.80908 0.00019 0.00000 -0.00133 -0.00108 1.80800 A21 1.90815 -0.00069 0.00000 0.01952 0.01960 1.92775 A22 1.95184 -0.00113 0.00000 -0.00538 -0.00540 1.94644 A23 1.97749 -0.00051 0.00000 -0.01777 -0.01781 1.95968 A24 1.88181 0.00032 0.00000 -0.00277 -0.00297 1.87883 A25 1.91175 0.00022 0.00000 -0.00479 -0.00468 1.90707 A26 1.97656 -0.00071 0.00000 -0.00831 -0.00849 1.96807 A27 1.94166 0.00150 0.00000 0.01866 0.01861 1.96027 A28 1.86900 0.00023 0.00000 -0.00069 -0.00073 1.86827 A29 1.94147 -0.00166 0.00000 -0.01171 -0.01185 1.92961 A30 1.82116 0.00031 0.00000 0.00618 0.00640 1.82756 A31 1.89685 0.00163 0.00000 0.00029 -0.00034 1.89651 A32 1.99536 -0.00091 0.00000 -0.00139 -0.00127 1.99410 A33 1.92201 -0.00016 0.00000 -0.00216 -0.00196 1.92005 A34 1.91352 -0.00090 0.00000 -0.00244 -0.00222 1.91130 A35 1.83190 0.00010 0.00000 0.00816 0.00836 1.84026 A36 1.89714 0.00031 0.00000 -0.00164 -0.00175 1.89539 A37 1.44863 -0.00111 0.00000 0.00168 0.00157 1.45020 A38 1.86643 -0.00006 0.00000 -0.01879 -0.01945 1.84697 A39 1.47051 0.00230 0.00000 0.01268 0.01327 1.48378 A40 2.26732 0.00014 0.00000 -0.00769 -0.00754 2.25977 A41 2.13238 0.00002 0.00000 0.00158 0.00161 2.13399 A42 1.88097 -0.00022 0.00000 0.00656 0.00637 1.88734 A43 1.74109 0.00029 0.00000 0.03425 0.03403 1.77512 A44 1.42042 -0.00128 0.00000 0.00520 0.00573 1.42615 A45 1.61799 0.00201 0.00000 -0.02234 -0.02234 1.59565 A46 2.27522 0.00010 0.00000 -0.00607 -0.00646 2.26876 A47 1.88333 0.00005 0.00000 -0.00578 -0.00561 1.87772 A48 2.12346 -0.00018 0.00000 0.01087 0.01088 2.13434 A49 1.89182 0.00033 0.00000 0.00232 0.00219 1.89401 A50 2.35498 0.00022 0.00000 0.00053 0.00059 2.35557 A51 2.03600 -0.00050 0.00000 -0.00270 -0.00264 2.03335 A52 1.89430 -0.00060 0.00000 -0.00463 -0.00462 1.88968 A53 2.35333 -0.00004 0.00000 0.00306 0.00305 2.35638 A54 2.03556 0.00064 0.00000 0.00157 0.00157 2.03712 A55 1.87394 0.00046 0.00000 0.00173 0.00175 1.87569 D1 -0.71842 -0.00136 0.00000 -0.02030 -0.02020 -0.73863 D2 2.36670 -0.00083 0.00000 0.00005 -0.00004 2.36666 D3 1.16433 -0.00186 0.00000 0.00634 0.00617 1.17050 D4 1.29420 -0.00034 0.00000 -0.01180 -0.01170 1.28250 D5 -1.90386 0.00019 0.00000 0.00855 0.00846 -1.89540 D6 -3.10623 -0.00084 0.00000 0.01484 0.01467 -3.09156 D7 -2.86273 -0.00025 0.00000 -0.00780 -0.00765 -2.87037 D8 0.22239 0.00028 0.00000 0.01255 0.01251 0.23491 D9 -0.97998 -0.00075 0.00000 0.01884 0.01872 -0.96125 D10 0.18437 0.00026 0.00000 -0.00205 -0.00192 0.18245 D11 2.27744 -0.00005 0.00000 -0.00439 -0.00429 2.27314 D12 -2.00269 0.00011 0.00000 0.00017 0.00027 -2.00242 D13 -1.91959 0.00001 0.00000 0.00190 0.00194 -1.91764 D14 0.17348 -0.00030 0.00000 -0.00045 -0.00043 0.17305 D15 2.17655 -0.00014 0.00000 0.00411 0.00413 2.18067 D16 2.33353 0.00134 0.00000 0.01548 0.01543 2.34896 D17 -1.85659 0.00103 0.00000 0.01314 0.01306 -1.84353 D18 0.14648 0.00119 0.00000 0.01769 0.01762 0.16410 D19 2.48099 0.00154 0.00000 0.01759 0.01736 2.49835 D20 -1.71733 0.00152 0.00000 0.00799 0.00781 -1.70952 D21 0.32739 0.00247 0.00000 0.02312 0.02308 0.35047 D22 -0.60430 0.00096 0.00000 -0.00234 -0.00251 -0.60681 D23 1.48056 0.00094 0.00000 -0.01194 -0.01206 1.46850 D24 -2.75791 0.00190 0.00000 0.00318 0.00321 -2.75470 D25 0.54651 0.00015 0.00000 0.00819 0.00881 0.55531 D26 2.63137 0.00013 0.00000 -0.00141 -0.00074 2.63063 D27 -1.60710 0.00108 0.00000 0.01371 0.01453 -1.59257 D28 3.04487 0.00207 0.00000 -0.02982 -0.02985 3.01502 D29 -0.97524 0.00188 0.00000 -0.03914 -0.03892 -1.01417 D30 0.88981 0.00232 0.00000 -0.02839 -0.02844 0.86137 D31 -1.01649 -0.00187 0.00000 -0.06261 -0.06245 -1.07894 D32 1.24658 -0.00206 0.00000 -0.07193 -0.07152 1.17506 D33 3.11163 -0.00162 0.00000 -0.06118 -0.06104 3.05060 D34 1.03274 0.00001 0.00000 -0.04790 -0.04787 0.98486 D35 -2.98738 -0.00017 0.00000 -0.05722 -0.05695 -3.04433 D36 -1.12232 0.00026 0.00000 -0.04647 -0.04646 -1.16878 D37 0.72280 0.00111 0.00000 0.02809 0.02813 0.75093 D38 -1.28205 0.00042 0.00000 0.02704 0.02701 -1.25504 D39 2.86998 0.00124 0.00000 0.04798 0.04775 2.91774 D40 -2.24503 0.00036 0.00000 -0.00833 -0.00811 -2.25313 D41 2.03331 -0.00033 0.00000 -0.00937 -0.00923 2.02408 D42 -0.09785 0.00049 0.00000 0.01157 0.01152 -0.08633 D43 -1.34023 0.00113 0.00000 0.02125 0.02160 -1.31863 D44 2.93811 0.00044 0.00000 0.02020 0.02048 2.95859 D45 0.80695 0.00126 0.00000 0.04114 0.04122 0.84817 D46 -1.12231 -0.00109 0.00000 -0.02561 -0.02559 -1.14790 D47 3.01707 -0.00053 0.00000 -0.02170 -0.02157 2.99550 D48 0.87545 -0.00016 0.00000 -0.01687 -0.01686 0.85859 D49 1.84653 -0.00016 0.00000 0.00880 0.00894 1.85547 D50 -0.29727 0.00040 0.00000 0.01271 0.01295 -0.28431 D51 -2.43889 0.00078 0.00000 0.01754 0.01767 -2.42122 D52 0.72939 0.00022 0.00000 -0.02827 -0.02854 0.70085 D53 -1.41441 0.00078 0.00000 -0.02436 -0.02453 -1.43893 D54 2.72716 0.00116 0.00000 -0.01953 -0.01981 2.70734 D55 1.29353 -0.00147 0.00000 -0.05097 -0.05129 1.24224 D56 -2.72626 -0.00151 0.00000 -0.05849 -0.05840 -2.78466 D57 -0.60347 -0.00195 0.00000 -0.04436 -0.04427 -0.64774 D58 -0.83746 0.00050 0.00000 -0.01804 -0.01822 -0.85568 D59 1.42594 0.00047 0.00000 -0.02556 -0.02533 1.40061 D60 -2.73446 0.00003 0.00000 -0.01143 -0.01120 -2.74566 D61 -2.78827 -0.00052 0.00000 -0.05294 -0.05317 -2.84144 D62 -0.52487 -0.00056 0.00000 -0.06046 -0.06029 -0.58515 D63 1.59792 -0.00100 0.00000 -0.04633 -0.04615 1.55177 D64 0.55029 -0.00011 0.00000 0.00667 0.00668 0.55698 D65 2.74268 -0.00074 0.00000 0.00349 0.00338 2.74606 D66 -1.50557 -0.00076 0.00000 0.00476 0.00473 -1.50083 D67 -1.58624 -0.00027 0.00000 0.00792 0.00805 -1.57819 D68 0.60615 -0.00091 0.00000 0.00474 0.00475 0.61089 D69 2.64109 -0.00092 0.00000 0.00601 0.00610 2.64719 D70 2.68747 0.00006 0.00000 0.01077 0.01093 2.69841 D71 -1.40332 -0.00058 0.00000 0.00759 0.00763 -1.39570 D72 0.63162 -0.00059 0.00000 0.00886 0.00898 0.64060 D73 -0.12434 -0.00012 0.00000 0.03753 0.03807 -0.08626 D74 -1.64176 0.00130 0.00000 0.00261 0.00303 -1.63873 D75 1.55253 0.00214 0.00000 0.02416 0.02443 1.57696 D76 1.53523 -0.00163 0.00000 0.02060 0.02080 1.55603 D77 0.01780 -0.00021 0.00000 -0.01432 -0.01424 0.00356 D78 -3.07109 0.00063 0.00000 0.00723 0.00716 -3.06393 D79 -1.68285 -0.00255 0.00000 0.02765 0.02800 -1.65485 D80 3.08291 -0.00113 0.00000 -0.00726 -0.00705 3.07587 D81 -0.00598 -0.00029 0.00000 0.01428 0.01436 0.00838 D82 -1.82833 -0.00073 0.00000 0.00168 0.00201 -1.82632 D83 1.30936 0.00006 0.00000 0.00208 0.00233 1.31169 D84 3.09359 -0.00091 0.00000 -0.00840 -0.00831 3.08528 D85 -0.05190 -0.00012 0.00000 -0.00800 -0.00799 -0.05989 D86 0.02130 -0.00009 0.00000 -0.01427 -0.01437 0.00693 D87 -3.12420 0.00070 0.00000 -0.01388 -0.01405 -3.13824 D88 1.75448 0.00154 0.00000 0.01803 0.01791 1.77239 D89 -1.35523 -0.00014 0.00000 0.01206 0.01192 -1.34331 D90 -0.01110 0.00054 0.00000 -0.00995 -0.00993 -0.02103 D91 -3.12081 -0.00113 0.00000 -0.01592 -0.01592 -3.13674 D92 -3.10552 0.00128 0.00000 0.00989 0.01004 -3.09548 D93 0.06795 -0.00039 0.00000 0.00392 0.00405 0.07200 D94 0.02425 -0.00058 0.00000 0.00086 0.00083 0.02507 D95 3.14059 0.00076 0.00000 0.00563 0.00561 -3.13699 D96 -0.02784 0.00041 0.00000 0.00780 0.00787 -0.01998 D97 3.11685 -0.00022 0.00000 0.00748 0.00760 3.12445 Item Value Threshold Converged? Maximum Force 0.004312 0.000450 NO RMS Force 0.001235 0.000300 NO Maximum Displacement 0.101941 0.001800 NO RMS Displacement 0.030056 0.001200 NO Predicted change in Energy=-6.472674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543857 -0.681279 -0.721594 2 6 0 1.469474 -1.258620 0.045639 3 6 0 1.513230 1.423341 0.159334 4 6 0 2.485757 0.913282 -0.772426 5 1 0 3.540572 -0.891713 -0.246976 6 1 0 2.552716 -1.064627 -1.778545 7 1 0 3.528878 1.224730 -0.491666 8 1 0 2.296259 1.265202 -1.819920 9 6 0 1.049137 -0.686694 1.309856 10 1 0 -0.068228 -0.774536 1.403704 11 1 0 1.496475 -1.213785 2.195596 12 6 0 1.498519 0.805202 1.466234 13 1 0 0.839896 1.317189 2.208368 14 1 0 2.543213 0.761361 1.883438 15 1 0 0.746895 2.140338 -0.150321 16 1 0 0.936942 -2.131043 -0.354885 17 6 0 -0.666949 -0.686218 -1.407714 18 1 0 -1.169381 -1.326503 -0.682498 19 6 0 -0.684622 0.666647 -1.523174 20 1 0 -1.198717 1.414164 -0.919974 21 6 0 0.084160 1.024523 -2.751648 22 6 0 0.121585 -1.239851 -2.548594 23 8 0 0.575443 -0.163450 -3.335132 24 8 0 0.378623 2.066684 -3.310015 25 8 0 0.437029 -2.358007 -2.915907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440926 0.000000 3 C 2.503528 2.684726 0.000000 4 C 1.596428 2.533618 1.440189 0.000000 5 H 1.123826 2.123603 3.103977 2.155629 0.000000 6 H 1.124358 2.130421 3.320526 2.220109 1.830701 7 H 2.157777 3.270607 2.127460 1.124246 2.130572 8 H 2.248647 3.245545 2.134382 1.121160 2.945293 9 C 2.522104 1.449837 2.447720 2.993276 2.944997 10 H 3.368765 2.107891 2.979955 3.755943 3.970128 11 H 3.144928 2.150594 3.331828 3.783153 3.201284 12 C 2.844107 2.505652 1.445787 2.449065 3.159839 13 H 3.934721 3.421776 2.159442 3.428867 4.266334 14 H 2.977818 2.934407 2.114620 2.660826 2.875072 15 H 3.393663 3.480436 1.094185 2.217279 4.123991 16 H 2.195101 1.097785 3.637331 3.441087 2.885563 17 C 3.283300 2.646541 3.414536 3.591872 4.369528 18 H 3.769082 2.738312 3.932776 4.287745 4.749988 19 C 3.589222 3.287546 2.869489 3.267377 4.680751 20 H 4.293844 3.898131 2.918844 3.721290 5.313271 21 C 3.616765 3.867383 3.267279 3.114059 4.678903 22 C 3.085018 2.923560 4.045014 3.657876 4.136196 23 O 3.312610 3.664465 3.950777 3.372849 4.342703 24 O 4.351950 4.848507 3.706428 3.494239 5.303984 25 O 3.473493 3.323455 4.991383 4.415102 4.348010 6 7 8 9 10 6 H 0.000000 7 H 2.801804 0.000000 8 H 2.344267 1.812525 0.000000 9 C 3.455691 3.612221 3.893676 0.000000 10 H 4.132821 4.530857 4.488105 1.124735 0.000000 11 H 4.114814 4.159134 4.786377 1.123598 1.807852 12 C 3.890524 2.851619 3.412740 1.565935 2.225799 13 H 4.949977 3.811739 4.283783 2.206049 2.418157 14 H 4.091998 2.612923 3.745625 2.158269 3.067368 15 H 4.022922 2.948608 2.440073 3.196181 3.402338 16 H 2.403076 4.242411 3.940628 2.206829 2.437850 17 C 3.262966 4.700620 3.571912 3.214053 2.875819 18 H 3.888946 5.349659 4.474520 3.049697 2.422694 19 C 3.680065 4.373677 3.054829 3.586573 3.320175 20 H 4.577641 4.750736 3.612056 3.799815 3.386427 21 C 3.377165 4.124765 2.412349 4.511680 4.530649 22 C 2.556183 4.681320 3.396390 4.006740 3.984119 23 O 2.672955 4.328409 2.701504 4.698306 4.821234 24 O 4.108186 4.309999 2.557359 5.419769 5.521898 25 O 2.728104 5.317187 4.217294 4.585306 4.628359 11 12 13 14 15 11 H 0.000000 12 C 2.146691 0.000000 13 H 2.614782 1.116547 0.000000 14 H 2.257057 1.125774 1.820937 0.000000 15 H 4.161170 2.227280 2.499927 3.043766 0.000000 16 H 2.767561 3.500482 4.297672 3.994521 4.280497 17 C 4.235867 3.895274 4.400030 4.819990 3.401383 18 H 3.924655 4.034713 4.402659 4.972581 3.996787 19 C 4.703451 3.704303 4.083107 4.693921 2.470977 20 H 4.886405 3.652384 3.735220 4.720944 2.214746 21 C 5.610693 4.454104 5.025788 5.253591 2.907089 22 C 4.939468 4.711372 5.448220 5.432498 4.191467 23 O 5.704424 4.984322 5.743920 5.653394 3.934444 24 O 6.505600 5.065378 5.588118 5.775922 3.181936 25 O 5.344075 5.507795 6.318826 6.099195 5.289574 16 17 18 19 20 16 H 0.000000 17 C 2.401756 0.000000 18 H 2.278423 1.090111 0.000000 19 C 3.438232 1.357899 2.216839 0.000000 20 H 4.177182 2.220872 2.751092 1.089460 0.000000 21 C 4.053308 2.301512 3.373436 1.492732 2.269939 22 C 2.504274 1.493286 2.270774 2.310020 3.382217 23 O 3.589425 2.351970 3.381356 2.357969 3.386664 24 O 5.163858 3.505773 4.562224 2.506670 2.937019 25 O 2.619210 2.507647 2.938141 3.513736 4.570414 21 22 23 24 25 21 C 0.000000 22 C 2.273767 0.000000 23 O 1.411769 1.408285 0.000000 24 O 1.218435 3.402794 2.238943 0.000000 25 O 3.404850 1.218482 2.238524 4.442592 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.026577 0.639057 1.419653 2 6 0 1.304135 1.319499 0.180206 3 6 0 1.590965 -1.343716 -0.000814 4 6 0 1.056192 -0.950741 1.277361 5 1 0 1.822689 0.848066 2.184836 6 1 0 0.026631 0.933754 1.840892 7 1 0 1.721977 -1.279186 2.121627 8 1 0 0.036842 -1.379623 1.461717 9 6 0 2.355384 0.870314 -0.711497 10 1 0 2.023072 1.009753 -1.776933 11 1 0 3.309530 1.450153 -0.585546 12 6 0 2.758696 -0.620353 -0.451870 13 1 0 3.234111 -1.043239 -1.369381 14 1 0 3.529632 -0.583854 0.367698 15 1 0 1.064292 -2.052775 -0.646640 16 1 0 0.681912 2.176534 -0.108693 17 6 0 -0.798945 0.714886 -1.308310 18 1 0 -0.352353 1.431906 -1.997353 19 6 0 -0.829146 -0.641125 -1.373184 20 1 0 -0.414453 -1.315684 -2.121465 21 6 0 -1.660912 -1.128746 -0.233606 22 6 0 -1.598373 1.141387 -0.121333 23 8 0 -2.092921 -0.013042 0.515837 24 8 0 -2.005137 -2.224045 0.174332 25 8 0 -1.890859 2.212265 0.381031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1830211 0.7387264 0.5981211 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 482.4450218717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.005002 0.000908 -0.006810 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.169447227074E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001095887 0.000369917 0.002320051 2 6 0.002641066 0.000281084 -0.002327828 3 6 0.003606654 0.000735971 -0.001157854 4 6 -0.001335244 0.000542935 0.000229537 5 1 -0.000047301 0.000197702 -0.000022087 6 1 0.001380513 -0.000906546 0.002502263 7 1 -0.000141218 0.000017476 0.000286386 8 1 0.000981516 -0.001590798 0.000481213 9 6 0.000023396 -0.001562737 -0.000523013 10 1 0.000248607 -0.000966675 0.001527176 11 1 0.001854410 0.000465638 -0.000505549 12 6 -0.001256072 -0.000078340 -0.000988254 13 1 -0.001278999 -0.000122880 -0.000971253 14 1 -0.000483210 0.000562934 0.001357364 15 1 0.000774019 -0.000406946 0.000827513 16 1 -0.001509603 0.001627793 0.000101444 17 6 -0.001025530 0.000383543 0.001775819 18 1 0.000422379 -0.000025558 0.000127683 19 6 -0.001665495 -0.001430055 -0.002769903 20 1 0.000569008 -0.000242820 -0.000009656 21 6 0.001220599 0.000686348 0.001467720 22 6 -0.001373792 0.000648961 -0.000586892 23 8 -0.001495507 0.001265171 -0.001714728 24 8 -0.000883460 0.000545872 -0.000964592 25 8 -0.000130851 -0.000997992 -0.000462559 ------------------------------------------------------------------- Cartesian Forces: Max 0.003606654 RMS 0.001195369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002998373 RMS 0.000897437 Search for a saddle point. Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02722 -0.00233 0.00566 0.00700 0.00780 Eigenvalues --- 0.01000 0.01282 0.01483 0.02069 0.02517 Eigenvalues --- 0.02670 0.02869 0.03089 0.03598 0.03649 Eigenvalues --- 0.03775 0.03793 0.04055 0.04144 0.04334 Eigenvalues --- 0.04708 0.04848 0.05407 0.05646 0.06019 Eigenvalues --- 0.06329 0.06421 0.06877 0.07288 0.07484 Eigenvalues --- 0.07654 0.09013 0.09327 0.09438 0.10336 Eigenvalues --- 0.11908 0.12309 0.13233 0.14600 0.16860 Eigenvalues --- 0.17974 0.22429 0.26438 0.27450 0.28540 Eigenvalues --- 0.31127 0.31625 0.31793 0.31954 0.33315 Eigenvalues --- 0.33740 0.34676 0.35007 0.35370 0.35453 Eigenvalues --- 0.36084 0.37772 0.38718 0.38909 0.41888 Eigenvalues --- 0.43380 0.46130 0.47389 0.54669 0.58906 Eigenvalues --- 0.67752 1.14021 1.20123 1.54097 Eigenvectors required to have negative eigenvalues: R7 R11 D24 D5 D2 1 -0.48628 -0.46129 -0.19705 0.19576 0.18985 A12 D8 D23 D22 D51 1 0.17743 0.17409 -0.16282 -0.13839 0.13676 RFO step: Lambda0=7.382766273D-05 Lambda=-2.52556689D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09578250 RMS(Int)= 0.00386748 Iteration 2 RMS(Cart)= 0.00553901 RMS(Int)= 0.00116944 Iteration 3 RMS(Cart)= 0.00001677 RMS(Int)= 0.00116939 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72296 -0.00243 0.00000 -0.01411 -0.01375 2.70920 R2 3.01681 -0.00014 0.00000 -0.01741 -0.01652 3.00030 R3 2.12372 -0.00009 0.00000 0.00310 0.00310 2.12682 R4 2.12473 -0.00203 0.00000 -0.00530 -0.00530 2.11943 R5 2.73979 -0.00130 0.00000 -0.00635 -0.00659 2.73320 R6 2.07451 -0.00060 0.00000 -0.00212 -0.00212 2.07239 R7 5.00124 0.00300 0.00000 -0.06013 -0.05972 4.94152 R8 2.72156 -0.00094 0.00000 -0.00913 -0.00868 2.71288 R9 2.73214 -0.00036 0.00000 0.00039 -0.00008 2.73207 R10 2.06771 -0.00104 0.00000 -0.00391 -0.00391 2.06380 R11 5.42255 0.00247 0.00000 -0.06864 -0.06904 5.35351 R12 2.12452 -0.00005 0.00000 0.00443 0.00443 2.12895 R13 2.11869 -0.00111 0.00000 -0.00386 -0.00386 2.11483 R14 2.12544 -0.00004 0.00000 -0.00150 -0.00150 2.12394 R15 2.12329 0.00012 0.00000 0.00200 0.00200 2.12529 R16 2.95919 -0.00065 0.00000 0.00755 0.00660 2.96579 R17 2.10997 0.00005 0.00000 0.00089 0.00089 2.11086 R18 2.12740 0.00003 0.00000 0.00128 0.00128 2.12868 R19 2.06001 -0.00009 0.00000 -0.00140 -0.00140 2.05861 R20 2.56606 0.00055 0.00000 -0.00409 -0.00449 2.56156 R21 2.82190 0.00075 0.00000 0.00703 0.00712 2.82902 R22 2.05878 -0.00044 0.00000 -0.00160 -0.00160 2.05718 R23 2.82085 -0.00003 0.00000 -0.01504 -0.01537 2.80549 R24 2.66786 -0.00083 0.00000 0.01119 0.01137 2.67923 R25 2.30251 0.00070 0.00000 -0.00060 -0.00060 2.30190 R26 2.66127 0.00105 0.00000 -0.00613 -0.00569 2.65558 R27 2.30260 0.00102 0.00000 0.00142 0.00142 2.30402 A1 1.97145 0.00069 0.00000 0.01119 0.00957 1.98102 A2 1.94056 -0.00039 0.00000 -0.00996 -0.00946 1.93109 A3 1.94959 -0.00022 0.00000 -0.00632 -0.00615 1.94345 A4 1.80570 0.00034 0.00000 -0.00200 -0.00101 1.80470 A5 1.88694 -0.00003 0.00000 0.01301 0.01312 1.90006 A6 1.90305 -0.00038 0.00000 -0.00548 -0.00580 1.89725 A7 2.12046 -0.00052 0.00000 0.01624 0.01686 2.13732 A8 2.07813 0.00138 0.00000 -0.00517 -0.00497 2.07317 A9 1.79553 0.00220 0.00000 0.00907 0.00841 1.80394 A10 2.08402 -0.00084 0.00000 -0.01242 -0.01406 2.06997 A11 1.73097 -0.00116 0.00000 -0.02011 -0.02132 1.70965 A12 1.13727 -0.00032 0.00000 -0.03218 -0.03091 1.10636 A13 2.02670 -0.00099 0.00000 0.01539 0.01646 2.04315 A14 2.11990 0.00179 0.00000 -0.00249 -0.00430 2.11560 A15 1.61529 0.00219 0.00000 0.03877 0.03743 1.65272 A16 2.12804 -0.00081 0.00000 -0.01600 -0.01556 2.11248 A17 1.99268 -0.00139 0.00000 -0.10470 -0.10510 1.88758 A18 1.01269 -0.00036 0.00000 0.03113 0.03367 1.04637 A19 1.93662 -0.00032 0.00000 0.00941 0.00848 1.94511 A20 1.80800 0.00031 0.00000 -0.00304 -0.00194 1.80606 A21 1.92775 -0.00100 0.00000 -0.01337 -0.01434 1.91341 A22 1.94644 -0.00031 0.00000 -0.02124 -0.02108 1.92536 A23 1.95968 0.00129 0.00000 0.03300 0.03350 1.99318 A24 1.87883 -0.00008 0.00000 -0.00875 -0.00882 1.87002 A25 1.90707 0.00025 0.00000 0.00726 0.00685 1.91392 A26 1.96807 -0.00006 0.00000 -0.00009 0.00004 1.96811 A27 1.96027 -0.00027 0.00000 -0.00576 -0.00528 1.95499 A28 1.86827 0.00000 0.00000 -0.00222 -0.00215 1.86612 A29 1.92961 0.00016 0.00000 0.00635 0.00558 1.93520 A30 1.82756 -0.00008 0.00000 -0.00574 -0.00529 1.82227 A31 1.89651 0.00072 0.00000 0.01620 0.01418 1.91069 A32 1.99410 -0.00035 0.00000 -0.00394 -0.00300 1.99109 A33 1.92005 0.00004 0.00000 0.00008 0.00023 1.92028 A34 1.91130 -0.00021 0.00000 -0.00445 -0.00458 1.90671 A35 1.84026 -0.00031 0.00000 -0.00446 -0.00306 1.83720 A36 1.89539 0.00010 0.00000 -0.00358 -0.00393 1.89146 A37 1.45020 -0.00123 0.00000 -0.00218 -0.00041 1.44979 A38 1.84697 -0.00006 0.00000 -0.04789 -0.05187 1.79510 A39 1.48378 0.00271 0.00000 0.06131 0.06425 1.54804 A40 2.25977 0.00083 0.00000 0.01873 0.01953 2.27931 A41 2.13399 0.00021 0.00000 -0.00875 -0.00896 2.12502 A42 1.88734 -0.00111 0.00000 -0.01061 -0.01121 1.87613 A43 1.77512 -0.00039 0.00000 0.06794 0.06378 1.83890 A44 1.42615 -0.00097 0.00000 -0.00946 -0.00561 1.42054 A45 1.59565 0.00187 0.00000 -0.11708 -0.11528 1.48037 A46 2.26876 0.00021 0.00000 -0.02187 -0.02179 2.24696 A47 1.87772 0.00074 0.00000 0.01375 0.01468 1.89240 A48 2.13434 -0.00099 0.00000 0.01189 0.00940 2.14373 A49 1.89401 0.00020 0.00000 -0.00534 -0.00605 1.88796 A50 2.35557 -0.00013 0.00000 0.00117 0.00150 2.35707 A51 2.03335 -0.00004 0.00000 0.00443 0.00473 2.03809 A52 1.88968 0.00043 0.00000 0.00401 0.00396 1.89364 A53 2.35638 -0.00033 0.00000 -0.00675 -0.00672 2.34965 A54 2.03712 -0.00010 0.00000 0.00274 0.00277 2.03989 A55 1.87569 -0.00025 0.00000 -0.00154 -0.00142 1.87427 D1 -0.73863 -0.00121 0.00000 0.03096 0.03094 -0.70769 D2 2.36666 -0.00051 0.00000 -0.01267 -0.01327 2.35338 D3 1.17050 -0.00130 0.00000 0.01970 0.01796 1.18846 D4 1.28250 -0.00060 0.00000 0.02901 0.02946 1.31196 D5 -1.89540 0.00010 0.00000 -0.01462 -0.01475 -1.91015 D6 -3.09156 -0.00069 0.00000 0.01775 0.01648 -3.07508 D7 -2.87037 -0.00152 0.00000 0.01039 0.01121 -2.85917 D8 0.23491 -0.00082 0.00000 -0.03324 -0.03300 0.20190 D9 -0.96125 -0.00161 0.00000 -0.00087 -0.00177 -0.96302 D10 0.18245 0.00025 0.00000 0.00390 0.00398 0.18643 D11 2.27314 -0.00009 0.00000 -0.01825 -0.01784 2.25531 D12 -2.00242 -0.00046 0.00000 -0.03585 -0.03514 -2.03756 D13 -1.91764 0.00014 0.00000 0.01130 0.01103 -1.90661 D14 0.17305 -0.00020 0.00000 -0.01086 -0.01079 0.16226 D15 2.18067 -0.00057 0.00000 -0.02845 -0.02809 2.15258 D16 2.34896 0.00042 0.00000 0.01298 0.01255 2.36151 D17 -1.84353 0.00008 0.00000 -0.00918 -0.00927 -1.85280 D18 0.16410 -0.00029 0.00000 -0.02677 -0.02657 0.13752 D19 2.49835 0.00142 0.00000 -0.02184 -0.02230 2.47605 D20 -1.70952 0.00156 0.00000 -0.01981 -0.02036 -1.72988 D21 0.35047 0.00122 0.00000 -0.03124 -0.03074 0.31973 D22 -0.60681 0.00067 0.00000 0.02178 0.02165 -0.58516 D23 1.46850 0.00081 0.00000 0.02382 0.02359 1.49210 D24 -2.75470 0.00047 0.00000 0.01239 0.01321 -2.74148 D25 0.55531 -0.00027 0.00000 -0.02532 -0.02409 0.53123 D26 2.63063 -0.00013 0.00000 -0.02329 -0.02214 2.60849 D27 -1.59257 -0.00047 0.00000 -0.03472 -0.03252 -1.62509 D28 3.01502 0.00048 0.00000 -0.14575 -0.14535 2.86967 D29 -1.01417 0.00101 0.00000 -0.13038 -0.12805 -1.14222 D30 0.86137 0.00059 0.00000 -0.12477 -0.12472 0.73665 D31 -1.07894 0.00025 0.00000 -0.13277 -0.13251 -1.21145 D32 1.17506 0.00078 0.00000 -0.11740 -0.11521 1.05984 D33 3.05060 0.00036 0.00000 -0.11179 -0.11188 2.93872 D34 0.98486 -0.00015 0.00000 -0.13555 -0.13555 0.84932 D35 -3.04433 0.00038 0.00000 -0.12018 -0.11825 3.12061 D36 -1.16878 -0.00004 0.00000 -0.11457 -0.11492 -1.28370 D37 0.75093 -0.00012 0.00000 -0.04339 -0.04265 0.70828 D38 -1.25504 -0.00012 0.00000 -0.03255 -0.03265 -1.28769 D39 2.91774 -0.00071 0.00000 -0.02936 -0.02938 2.88836 D40 -2.25313 0.00008 0.00000 -0.01735 -0.01631 -2.26944 D41 2.02408 0.00008 0.00000 -0.00651 -0.00631 2.01777 D42 -0.08633 -0.00051 0.00000 -0.00332 -0.00304 -0.08937 D43 -1.31863 0.00053 0.00000 0.05039 0.05228 -1.26635 D44 2.95859 0.00052 0.00000 0.06123 0.06228 3.02086 D45 0.84817 -0.00006 0.00000 0.06442 0.06555 0.91372 D46 -1.14790 0.00005 0.00000 0.04563 0.04528 -1.10261 D47 2.99550 0.00002 0.00000 0.04194 0.04264 3.03814 D48 0.85859 0.00010 0.00000 0.04940 0.04974 0.90834 D49 1.85547 0.00007 0.00000 0.02063 0.01995 1.87542 D50 -0.28431 0.00004 0.00000 0.01694 0.01731 -0.26701 D51 -2.42122 0.00012 0.00000 0.02440 0.02441 -2.39681 D52 0.70085 0.00134 0.00000 0.03734 0.03471 0.73556 D53 -1.43893 0.00131 0.00000 0.03365 0.03206 -1.40687 D54 2.70734 0.00139 0.00000 0.04111 0.03917 2.74651 D55 1.24224 -0.00084 0.00000 -0.15389 -0.15702 1.08522 D56 -2.78466 -0.00076 0.00000 -0.17890 -0.18038 -2.96505 D57 -0.64774 -0.00199 0.00000 -0.14791 -0.14698 -0.79472 D58 -0.85568 -0.00047 0.00000 -0.15983 -0.16200 -1.01767 D59 1.40061 -0.00039 0.00000 -0.18484 -0.18536 1.21525 D60 -2.74566 -0.00162 0.00000 -0.15385 -0.15195 -2.89761 D61 -2.84144 -0.00010 0.00000 -0.19809 -0.19949 -3.04093 D62 -0.58515 -0.00001 0.00000 -0.22310 -0.22285 -0.80801 D63 1.55177 -0.00125 0.00000 -0.19211 -0.18944 1.36232 D64 0.55698 -0.00034 0.00000 -0.00568 -0.00636 0.55061 D65 2.74606 -0.00043 0.00000 -0.00264 -0.00361 2.74244 D66 -1.50083 -0.00058 0.00000 -0.01138 -0.01201 -1.51285 D67 -1.57819 -0.00059 0.00000 -0.01559 -0.01551 -1.59370 D68 0.61089 -0.00068 0.00000 -0.01255 -0.01276 0.59813 D69 2.64719 -0.00083 0.00000 -0.02128 -0.02116 2.62603 D70 2.69841 -0.00062 0.00000 -0.01287 -0.01274 2.68566 D71 -1.39570 -0.00071 0.00000 -0.00983 -0.00999 -1.40569 D72 0.64060 -0.00086 0.00000 -0.01857 -0.01839 0.62221 D73 -0.08626 -0.00002 0.00000 0.12376 0.12512 0.03886 D74 -1.63873 0.00155 0.00000 0.08369 0.08541 -1.55332 D75 1.57696 0.00204 0.00000 0.02403 0.02551 1.60247 D76 1.55603 -0.00143 0.00000 0.08675 0.08608 1.64211 D77 0.00356 0.00014 0.00000 0.04668 0.04637 0.04993 D78 -3.06393 0.00063 0.00000 -0.01298 -0.01353 -3.07746 D79 -1.65485 -0.00264 0.00000 0.07562 0.07546 -1.57939 D80 3.07587 -0.00107 0.00000 0.03554 0.03575 3.11161 D81 0.00838 -0.00058 0.00000 -0.02411 -0.02415 -0.01578 D82 -1.82632 -0.00062 0.00000 0.05030 0.05293 -1.77339 D83 1.31169 0.00000 0.00000 0.05438 0.05670 1.36839 D84 3.08528 -0.00089 0.00000 0.01046 0.01045 3.09573 D85 -0.05989 -0.00027 0.00000 0.01454 0.01422 -0.04567 D86 0.00693 0.00018 0.00000 0.01929 0.01855 0.02548 D87 -3.13824 0.00080 0.00000 0.02337 0.02232 -3.11593 D88 1.77239 0.00106 0.00000 0.05571 0.05244 1.82483 D89 -1.34331 -0.00047 0.00000 0.04249 0.03997 -1.30335 D90 -0.02103 0.00078 0.00000 0.02150 0.02223 0.00119 D91 -3.13674 -0.00075 0.00000 0.00827 0.00976 -3.12698 D92 -3.09548 0.00117 0.00000 -0.03080 -0.03174 -3.12722 D93 0.07200 -0.00036 0.00000 -0.04403 -0.04421 0.02779 D94 0.02507 -0.00067 0.00000 -0.00924 -0.01020 0.01487 D95 -3.13699 0.00054 0.00000 0.00120 -0.00035 -3.13734 D96 -0.01998 0.00032 0.00000 -0.00533 -0.00435 -0.02432 D97 3.12445 -0.00017 0.00000 -0.00853 -0.00733 3.11712 Item Value Threshold Converged? Maximum Force 0.002998 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.493933 0.001800 NO RMS Displacement 0.096918 0.001200 NO Predicted change in Energy=-1.358162D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544152 -0.723750 -0.706928 2 6 0 1.463446 -1.255420 0.070728 3 6 0 1.560061 1.438602 0.070402 4 6 0 2.518597 0.859142 -0.827579 5 1 0 3.531518 -0.931445 -0.208284 6 1 0 2.561690 -1.165773 -1.737554 7 1 0 3.563089 1.161843 -0.533276 8 1 0 2.379582 1.152369 -1.898614 9 6 0 1.001477 -0.627567 1.289051 10 1 0 -0.118285 -0.701583 1.351492 11 1 0 1.413931 -1.116535 2.214061 12 6 0 1.470050 0.866522 1.395092 13 1 0 0.786396 1.418771 2.084564 14 1 0 2.491934 0.824046 1.867146 15 1 0 0.826582 2.168557 -0.278727 16 1 0 0.918493 -2.127822 -0.309551 17 6 0 -0.639300 -0.770509 -1.406169 18 1 0 -1.109212 -1.495118 -0.742203 19 6 0 -0.695608 0.583812 -1.415175 20 1 0 -1.202112 1.249253 -0.718239 21 6 0 0.061557 1.077146 -2.593035 22 6 0 0.147847 -1.196198 -2.606320 23 8 0 0.573614 -0.045455 -3.291382 24 8 0 0.327815 2.175024 -3.048637 25 8 0 0.473449 -2.271577 -3.079687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433649 0.000000 3 C 2.499689 2.695755 0.000000 4 C 1.587689 2.528176 1.435596 0.000000 5 H 1.125466 2.111807 3.095389 2.148426 0.000000 6 H 1.121553 2.117560 3.324866 2.220404 1.825963 7 H 2.150314 3.258295 2.110247 1.126591 2.118601 8 H 2.228681 3.242694 2.151875 1.119117 2.920009 9 C 2.524487 1.446349 2.462962 2.998680 2.955582 10 H 3.365436 2.109258 3.006399 3.759968 3.975777 11 H 3.156558 2.148399 3.338466 3.791459 3.222762 12 C 2.846252 2.501324 1.445747 2.457595 3.170671 13 H 3.933514 3.415440 2.157731 3.434281 4.279763 14 H 3.004041 2.934124 2.115268 2.695086 2.910309 15 H 3.390995 3.500191 1.092116 2.208783 4.114809 16 H 2.184512 1.096664 3.643536 3.427920 2.875669 17 C 3.259676 2.614939 3.449293 3.600395 4.342413 18 H 3.734076 2.708668 4.048711 4.325601 4.705228 19 C 3.564741 3.201906 2.832958 3.279054 4.649859 20 H 4.234072 3.741799 2.878786 3.742702 5.236674 21 C 3.600542 3.808122 3.077347 3.033382 4.664987 22 C 3.094055 2.983438 4.012651 3.606772 4.155707 23 O 3.320016 3.682337 3.804878 3.266738 4.363447 24 O 4.335740 4.773683 3.433533 3.385879 5.289751 25 O 3.509069 3.455110 4.986904 4.365320 4.403714 6 7 8 9 10 6 H 0.000000 7 H 2.805510 0.000000 8 H 2.330856 1.806911 0.000000 9 C 3.447357 3.617281 3.902378 0.000000 10 H 4.115817 4.536213 4.498852 1.123942 0.000000 11 H 4.115220 4.166263 4.795258 1.124656 1.806626 12 C 3.890421 2.861229 3.428915 1.569429 2.232412 13 H 4.943696 3.824804 4.298246 2.206037 2.419038 14 H 4.118023 2.650190 3.781715 2.159360 3.067033 15 H 4.031939 2.926900 2.463428 3.210425 3.433379 16 H 2.380089 4.226800 3.926774 2.193896 2.422423 17 C 3.242281 4.707016 3.612978 3.158606 2.807294 18 H 3.817684 5.378986 4.529697 3.055102 2.448508 19 C 3.711465 4.387297 3.164453 3.414730 3.104833 20 H 4.586672 4.769591 3.772426 3.522424 3.043719 21 C 3.466006 4.063313 2.420975 4.342821 4.330764 22 C 2.565603 4.639155 3.316211 4.028144 3.997468 23 O 2.760786 4.242839 2.576064 4.637056 4.739779 24 O 4.227300 4.221443 2.564785 5.208059 5.275890 25 O 2.717513 5.274321 4.092882 4.697601 4.738183 11 12 13 14 15 11 H 0.000000 12 C 2.146247 0.000000 13 H 2.615023 1.117020 0.000000 14 H 2.246841 1.126448 1.819294 0.000000 15 H 4.165429 2.216082 2.479706 3.030822 0.000000 16 H 2.763473 3.489430 4.281070 3.990897 4.297472 17 C 4.176309 3.869922 4.360135 4.802273 3.472470 18 H 3.905006 4.098533 4.480479 5.015524 4.169487 19 C 4.529093 3.559158 3.891229 4.581678 2.473862 20 H 4.586830 3.428280 3.440727 4.528906 2.270218 21 C 5.454294 4.234782 4.745739 5.085667 2.670667 22 C 4.984515 4.691944 5.408346 5.439489 4.147282 23 O 5.671265 4.857813 5.575844 5.571930 3.747256 24 O 6.301587 4.771123 5.208836 5.538365 2.814465 25 O 5.499309 5.555586 6.355005 6.174814 5.261641 16 17 18 19 20 16 H 0.000000 17 C 2.339142 0.000000 18 H 2.167738 1.089369 0.000000 19 C 3.343753 1.355522 2.223940 0.000000 20 H 4.008569 2.206682 2.746047 1.088612 0.000000 21 C 4.027463 2.305143 3.378287 1.484599 2.267453 22 C 2.595567 1.497055 2.268145 2.301887 3.371568 23 O 3.653287 2.356033 3.381085 2.350969 3.383864 24 O 5.134781 3.508445 4.566687 2.499510 2.937429 25 O 2.809338 2.508401 2.927718 3.505787 4.558528 21 22 23 24 25 21 C 0.000000 22 C 2.275020 0.000000 23 O 1.417788 1.405275 0.000000 24 O 1.218115 3.404875 2.247192 0.000000 25 O 3.408875 1.219234 2.238407 4.449094 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.004731 0.793871 1.390180 2 6 0 1.266560 1.389729 0.112781 3 6 0 1.561931 -1.289759 0.126669 4 6 0 1.036375 -0.793333 1.366946 5 1 0 1.814001 1.060173 2.125597 6 1 0 0.018073 1.130913 1.803448 7 1 0 1.727703 -1.054686 2.217220 8 1 0 0.024715 -1.193428 1.629418 9 6 0 2.278004 0.882103 -0.787898 10 1 0 1.909607 0.950801 -1.847525 11 1 0 3.238398 1.465097 -0.736801 12 6 0 2.695026 -0.589174 -0.434989 13 1 0 3.128457 -1.076605 -1.341787 14 1 0 3.508598 -0.489568 0.337710 15 1 0 1.035853 -2.058218 -0.443796 16 1 0 0.627904 2.214307 -0.226130 17 6 0 -0.835554 0.738780 -1.299766 18 1 0 -0.468704 1.521346 -1.962893 19 6 0 -0.734453 -0.610165 -1.386744 20 1 0 -0.216967 -1.207702 -2.135232 21 6 0 -1.490143 -1.211077 -0.258971 22 6 0 -1.689125 1.050323 -0.110005 23 8 0 -2.050894 -0.158773 0.508061 24 8 0 -1.705021 -2.346253 0.127042 25 8 0 -2.107554 2.076249 0.398841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1739455 0.7615175 0.6162059 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 484.4403793507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999570 0.010116 0.001382 -0.027490 Ang= 3.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.143484175368E-02 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006006927 -0.000760191 0.003031698 2 6 -0.006102774 -0.002368757 -0.002497926 3 6 -0.004889612 -0.002492053 -0.000558969 4 6 0.006729270 -0.000401235 0.000843412 5 1 0.000462750 -0.000033550 -0.000345092 6 1 0.001472087 -0.000578534 0.000017988 7 1 0.000375644 0.000006797 -0.000300867 8 1 -0.001324812 0.001059131 0.000194364 9 6 0.003281325 0.002340026 0.002967188 10 1 -0.000055231 -0.000549382 0.001133790 11 1 0.001527912 0.000488208 -0.000711088 12 6 0.000277676 -0.001033169 0.000714322 13 1 -0.001075151 0.000102437 -0.001229538 14 1 -0.000676981 0.000398230 0.000830196 15 1 -0.000217458 0.002348251 -0.000360132 16 1 -0.000666772 -0.001013245 -0.000457095 17 6 0.001863947 -0.003656297 -0.003595073 18 1 -0.001116916 0.000861959 0.000359273 19 6 -0.002234560 0.002847379 0.006196039 20 1 -0.000899704 0.001491698 -0.000691967 21 6 0.000549651 -0.002302400 -0.003546657 22 6 -0.001780350 -0.002316390 0.000643190 23 8 -0.001683218 0.005106707 -0.001081234 24 8 0.000027747 0.000329077 -0.001717822 25 8 0.000148604 0.000125302 0.000162000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006729270 RMS 0.002213505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004623834 RMS 0.001272253 Search for a saddle point. Step number 11 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02730 0.00128 0.00558 0.00699 0.00768 Eigenvalues --- 0.01001 0.01281 0.01507 0.02088 0.02520 Eigenvalues --- 0.02687 0.02877 0.03089 0.03600 0.03653 Eigenvalues --- 0.03776 0.03794 0.04051 0.04144 0.04329 Eigenvalues --- 0.04703 0.04838 0.05430 0.05644 0.06019 Eigenvalues --- 0.06326 0.06433 0.06870 0.07293 0.07483 Eigenvalues --- 0.07638 0.09008 0.09307 0.09450 0.10323 Eigenvalues --- 0.11882 0.12292 0.13231 0.14599 0.16859 Eigenvalues --- 0.17965 0.22426 0.26416 0.27417 0.28513 Eigenvalues --- 0.31127 0.31625 0.31792 0.31953 0.33315 Eigenvalues --- 0.33732 0.34665 0.35008 0.35374 0.35464 Eigenvalues --- 0.36080 0.37776 0.38708 0.38921 0.41890 Eigenvalues --- 0.43375 0.46071 0.47387 0.54596 0.58950 Eigenvalues --- 0.67761 1.14003 1.20119 1.54016 Eigenvectors required to have negative eigenvalues: R7 R11 D5 D24 D2 1 -0.48363 -0.46453 0.19597 -0.19462 0.19018 A12 D8 D23 D51 D22 1 0.17777 0.17491 -0.16160 0.13748 -0.13683 RFO step: Lambda0=1.837793866D-06 Lambda=-1.08311129D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03232298 RMS(Int)= 0.00042945 Iteration 2 RMS(Cart)= 0.00063186 RMS(Int)= 0.00012039 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00012039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70920 0.00462 0.00000 0.00973 0.00973 2.71894 R2 3.00030 0.00201 0.00000 0.01003 0.01009 3.01039 R3 2.12682 0.00026 0.00000 -0.00182 -0.00182 2.12501 R4 2.11943 0.00023 0.00000 0.00310 0.00310 2.12252 R5 2.73320 0.00215 0.00000 0.00499 0.00490 2.73811 R6 2.07239 0.00130 0.00000 0.00111 0.00111 2.07350 R7 4.94152 0.00377 0.00000 0.01627 0.01626 4.95778 R8 2.71288 0.00395 0.00000 0.00613 0.00619 2.71907 R9 2.73207 0.00034 0.00000 -0.00032 -0.00024 2.73182 R10 2.06380 0.00183 0.00000 0.00335 0.00335 2.06715 R11 5.35351 0.00230 0.00000 0.01339 0.01339 5.36690 R12 2.12895 0.00027 0.00000 -0.00311 -0.00311 2.12584 R13 2.11483 0.00026 0.00000 0.00025 0.00025 2.11508 R14 2.12394 0.00015 0.00000 0.00069 0.00069 2.12464 R15 2.12529 -0.00024 0.00000 -0.00105 -0.00105 2.12424 R16 2.96579 -0.00211 0.00000 -0.00553 -0.00558 2.96021 R17 2.11086 -0.00005 0.00000 -0.00026 -0.00026 2.11060 R18 2.12868 -0.00028 0.00000 -0.00084 -0.00084 2.12784 R19 2.05861 0.00013 0.00000 0.00064 0.00064 2.05925 R20 2.56156 0.00447 0.00000 0.00579 0.00570 2.56726 R21 2.82902 -0.00030 0.00000 -0.00774 -0.00776 2.82127 R22 2.05718 0.00089 0.00000 0.00061 0.00061 2.05778 R23 2.80549 0.00343 0.00000 0.01162 0.01160 2.81709 R24 2.67923 -0.00295 0.00000 -0.00865 -0.00860 2.67063 R25 2.30190 0.00095 0.00000 0.00096 0.00096 2.30287 R26 2.65558 0.00278 0.00000 0.00423 0.00427 2.65985 R27 2.30402 -0.00013 0.00000 -0.00050 -0.00050 2.30352 A1 1.98102 -0.00129 0.00000 -0.00551 -0.00569 1.97534 A2 1.93109 0.00053 0.00000 0.00424 0.00432 1.93541 A3 1.94345 0.00069 0.00000 0.00376 0.00371 1.94715 A4 1.80470 0.00086 0.00000 0.00125 0.00131 1.80601 A5 1.90006 -0.00004 0.00000 -0.00772 -0.00765 1.89241 A6 1.89725 -0.00076 0.00000 0.00402 0.00398 1.90123 A7 2.13732 -0.00170 0.00000 -0.01373 -0.01386 2.12346 A8 2.07317 0.00160 0.00000 0.00614 0.00611 2.07928 A9 1.80394 0.00322 0.00000 -0.00066 -0.00053 1.80341 A10 2.06997 0.00021 0.00000 0.01002 0.00964 2.07961 A11 1.70965 -0.00143 0.00000 0.02249 0.02236 1.73202 A12 1.10636 0.00012 0.00000 0.01287 0.01289 1.11925 A13 2.04315 -0.00161 0.00000 -0.00504 -0.00511 2.03804 A14 2.11560 0.00167 0.00000 -0.00118 -0.00135 2.11425 A15 1.65272 0.00353 0.00000 -0.00798 -0.00808 1.64464 A16 2.11248 0.00015 0.00000 0.00838 0.00852 2.12100 A17 1.88758 -0.00098 0.00000 0.03781 0.03782 1.92540 A18 1.04637 -0.00072 0.00000 -0.01440 -0.01426 1.03210 A19 1.94511 0.00049 0.00000 -0.00480 -0.00495 1.94016 A20 1.80606 0.00008 0.00000 0.00225 0.00233 1.80839 A21 1.91341 0.00041 0.00000 0.00567 0.00540 1.91881 A22 1.92536 0.00037 0.00000 0.01539 0.01541 1.94077 A23 1.99318 -0.00143 0.00000 -0.02345 -0.02337 1.96981 A24 1.87002 0.00023 0.00000 0.00817 0.00822 1.87824 A25 1.91392 -0.00017 0.00000 -0.00394 -0.00393 1.90999 A26 1.96811 -0.00051 0.00000 -0.00282 -0.00274 1.96537 A27 1.95499 0.00125 0.00000 0.00584 0.00568 1.96066 A28 1.86612 0.00032 0.00000 0.00363 0.00360 1.86972 A29 1.93520 -0.00094 0.00000 -0.00394 -0.00394 1.93126 A30 1.82227 -0.00001 0.00000 0.00129 0.00140 1.82367 A31 1.91069 0.00064 0.00000 -0.00399 -0.00414 1.90654 A32 1.99109 -0.00065 0.00000 -0.00109 -0.00099 1.99010 A33 1.92028 0.00013 0.00000 -0.00068 -0.00070 1.91959 A34 1.90671 -0.00001 0.00000 0.00321 0.00320 1.90991 A35 1.83720 -0.00031 0.00000 0.00003 0.00013 1.83733 A36 1.89146 0.00022 0.00000 0.00270 0.00267 1.89413 A37 1.44979 -0.00104 0.00000 -0.00139 -0.00107 1.44871 A38 1.79510 0.00035 0.00000 0.01515 0.01481 1.80991 A39 1.54804 0.00219 0.00000 -0.02503 -0.02473 1.52330 A40 2.27931 -0.00051 0.00000 -0.01590 -0.01586 2.26345 A41 2.12502 0.00056 0.00000 0.00818 0.00810 2.13313 A42 1.87613 -0.00013 0.00000 0.00855 0.00852 1.88465 A43 1.83890 -0.00083 0.00000 -0.01769 -0.01795 1.82095 A44 1.42054 -0.00077 0.00000 0.00152 0.00197 1.42251 A45 1.48037 0.00331 0.00000 0.03543 0.03561 1.51598 A46 2.24696 0.00144 0.00000 0.01729 0.01728 2.26424 A47 1.89240 -0.00144 0.00000 -0.01177 -0.01174 1.88067 A48 2.14373 -0.00002 0.00000 -0.00579 -0.00603 2.13770 A49 1.88796 0.00071 0.00000 0.00471 0.00464 1.89260 A50 2.35707 0.00098 0.00000 0.00082 0.00086 2.35793 A51 2.03809 -0.00168 0.00000 -0.00558 -0.00555 2.03254 A52 1.89364 0.00001 0.00000 -0.00223 -0.00230 1.89134 A53 2.34965 0.00000 0.00000 0.00439 0.00443 2.35408 A54 2.03989 -0.00002 0.00000 -0.00216 -0.00213 2.03776 A55 1.87427 0.00086 0.00000 0.00107 0.00104 1.87531 D1 -0.70769 -0.00146 0.00000 -0.02908 -0.02897 -0.73666 D2 2.35338 0.00011 0.00000 0.00717 0.00715 2.36053 D3 1.18846 -0.00166 0.00000 -0.00733 -0.00747 1.18099 D4 1.31196 -0.00083 0.00000 -0.02815 -0.02804 1.28392 D5 -1.91015 0.00074 0.00000 0.00810 0.00808 -1.90207 D6 -3.07508 -0.00103 0.00000 -0.00640 -0.00654 -3.08162 D7 -2.85917 -0.00097 0.00000 -0.01762 -0.01746 -2.87662 D8 0.20190 0.00060 0.00000 0.01862 0.01866 0.22057 D9 -0.96302 -0.00117 0.00000 0.00413 0.00404 -0.95898 D10 0.18643 -0.00031 0.00000 0.00286 0.00291 0.18934 D11 2.25531 0.00040 0.00000 0.01998 0.02002 2.27532 D12 -2.03756 0.00088 0.00000 0.03282 0.03292 -2.00463 D13 -1.90661 -0.00082 0.00000 -0.00018 -0.00017 -1.90678 D14 0.16226 -0.00011 0.00000 0.01694 0.01694 0.17920 D15 2.15258 0.00036 0.00000 0.02978 0.02985 2.18243 D16 2.36151 -0.00036 0.00000 -0.00208 -0.00207 2.35944 D17 -1.85280 0.00035 0.00000 0.01503 0.01504 -1.83777 D18 0.13752 0.00083 0.00000 0.02788 0.02794 0.16547 D19 2.47605 0.00203 0.00000 0.03176 0.03166 2.50771 D20 -1.72988 0.00199 0.00000 0.03186 0.03179 -1.69808 D21 0.31973 0.00249 0.00000 0.03559 0.03561 0.35534 D22 -0.58516 0.00040 0.00000 -0.00426 -0.00431 -0.58947 D23 1.49210 0.00036 0.00000 -0.00416 -0.00418 1.48792 D24 -2.74148 0.00086 0.00000 -0.00042 -0.00036 -2.74184 D25 0.53123 -0.00026 0.00000 0.02147 0.02161 0.55284 D26 2.60849 -0.00030 0.00000 0.02157 0.02174 2.63023 D27 -1.62509 0.00020 0.00000 0.02530 0.02556 -1.59954 D28 2.86967 0.00108 0.00000 0.04596 0.04597 2.91564 D29 -1.14222 0.00036 0.00000 0.02987 0.03000 -1.11223 D30 0.73665 0.00075 0.00000 0.03358 0.03348 0.77013 D31 -1.21145 -0.00021 0.00000 0.03975 0.03970 -1.17175 D32 1.05984 -0.00093 0.00000 0.02367 0.02373 1.08357 D33 2.93872 -0.00054 0.00000 0.02737 0.02721 2.96593 D34 0.84932 0.00072 0.00000 0.03852 0.03862 0.88794 D35 3.12061 0.00000 0.00000 0.02243 0.02265 -3.13993 D36 -1.28370 0.00038 0.00000 0.02613 0.02613 -1.25757 D37 0.70828 0.00119 0.00000 0.01847 0.01847 0.72675 D38 -1.28769 0.00059 0.00000 0.00930 0.00927 -1.27842 D39 2.88836 0.00102 0.00000 0.00361 0.00370 2.89205 D40 -2.26944 -0.00026 0.00000 0.00303 0.00305 -2.26639 D41 2.01777 -0.00086 0.00000 -0.00614 -0.00614 2.01163 D42 -0.08937 -0.00043 0.00000 -0.01183 -0.01172 -0.10109 D43 -1.26635 0.00074 0.00000 -0.01929 -0.01919 -1.28554 D44 3.02086 0.00014 0.00000 -0.02846 -0.02838 2.99248 D45 0.91372 0.00057 0.00000 -0.03414 -0.03396 0.87976 D46 -1.10261 -0.00117 0.00000 -0.01305 -0.01309 -1.11570 D47 3.03814 -0.00118 0.00000 -0.01344 -0.01342 3.02472 D48 0.90834 -0.00111 0.00000 -0.01567 -0.01568 0.89266 D49 1.87542 0.00043 0.00000 0.00140 0.00140 1.87682 D50 -0.26701 0.00042 0.00000 0.00102 0.00107 -0.26594 D51 -2.39681 0.00050 0.00000 -0.00121 -0.00119 -2.39800 D52 0.73556 0.00176 0.00000 -0.00180 -0.00197 0.73359 D53 -1.40687 0.00175 0.00000 -0.00218 -0.00231 -1.40918 D54 2.74651 0.00183 0.00000 -0.00442 -0.00456 2.74195 D55 1.08522 -0.00111 0.00000 0.04433 0.04412 1.12934 D56 -2.96505 0.00018 0.00000 0.06222 0.06210 -2.90294 D57 -0.79472 -0.00048 0.00000 0.04721 0.04733 -0.74739 D58 -1.01767 -0.00059 0.00000 0.04235 0.04218 -0.97550 D59 1.21525 0.00070 0.00000 0.06024 0.06016 1.27541 D60 -2.89761 0.00004 0.00000 0.04523 0.04538 -2.85223 D61 -3.04093 -0.00118 0.00000 0.05214 0.05208 -2.98885 D62 -0.80801 0.00012 0.00000 0.07003 0.07006 -0.73795 D63 1.36232 -0.00055 0.00000 0.05502 0.05528 1.41760 D64 0.55061 -0.00028 0.00000 -0.01448 -0.01460 0.53601 D65 2.74244 -0.00068 0.00000 -0.01638 -0.01649 2.72595 D66 -1.51285 -0.00059 0.00000 -0.01170 -0.01179 -1.52464 D67 -1.59370 -0.00027 0.00000 -0.01069 -0.01069 -1.60439 D68 0.59813 -0.00067 0.00000 -0.01259 -0.01259 0.58554 D69 2.62603 -0.00058 0.00000 -0.00792 -0.00789 2.61814 D70 2.68566 -0.00020 0.00000 -0.01380 -0.01383 2.67184 D71 -1.40569 -0.00060 0.00000 -0.01570 -0.01572 -1.42141 D72 0.62221 -0.00051 0.00000 -0.01103 -0.01102 0.61119 D73 0.03886 -0.00015 0.00000 -0.03212 -0.03203 0.00684 D74 -1.55332 0.00112 0.00000 -0.02487 -0.02472 -1.57804 D75 1.60247 0.00278 0.00000 -0.00261 -0.00241 1.60007 D76 1.64211 -0.00137 0.00000 -0.02496 -0.02506 1.61705 D77 0.04993 -0.00011 0.00000 -0.01771 -0.01776 0.03217 D78 -3.07746 0.00156 0.00000 0.00455 0.00456 -3.07291 D79 -1.57939 -0.00259 0.00000 -0.01221 -0.01233 -1.59172 D80 3.11161 -0.00132 0.00000 -0.00496 -0.00502 3.10659 D81 -0.01578 0.00035 0.00000 0.01731 0.01729 0.00152 D82 -1.77339 -0.00150 0.00000 -0.02350 -0.02326 -1.79665 D83 1.36839 -0.00056 0.00000 -0.02141 -0.02118 1.34721 D84 3.09573 -0.00158 0.00000 -0.00509 -0.00504 3.09069 D85 -0.04567 -0.00064 0.00000 -0.00300 -0.00296 -0.04864 D86 0.02548 -0.00044 0.00000 -0.01514 -0.01529 0.01019 D87 -3.11593 0.00050 0.00000 -0.01305 -0.01321 -3.12914 D88 1.82483 0.00003 0.00000 -0.02121 -0.02153 1.80330 D89 -1.30335 -0.00074 0.00000 -0.01682 -0.01704 -1.32039 D90 0.00119 -0.00016 0.00000 -0.01403 -0.01390 -0.01270 D91 -3.12698 -0.00094 0.00000 -0.00963 -0.00941 -3.13639 D92 -3.12722 0.00137 0.00000 0.00641 0.00621 -3.12101 D93 0.02779 0.00059 0.00000 0.01080 0.01070 0.03849 D94 0.01487 -0.00012 0.00000 0.00410 0.00401 0.01889 D95 -3.13734 0.00051 0.00000 0.00066 0.00052 -3.13682 D96 -0.02432 0.00031 0.00000 0.00627 0.00638 -0.01795 D97 3.11712 -0.00044 0.00000 0.00460 0.00473 3.12185 Item Value Threshold Converged? Maximum Force 0.004624 0.000450 NO RMS Force 0.001272 0.000300 NO Maximum Displacement 0.166501 0.001800 NO RMS Displacement 0.032240 0.001200 NO Predicted change in Energy=-5.761354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.542118 -0.716701 -0.709209 2 6 0 1.455086 -1.258684 0.061998 3 6 0 1.541093 1.430384 0.097698 4 6 0 2.507444 0.872703 -0.810875 5 1 0 3.529280 -0.926090 -0.213044 6 1 0 2.560571 -1.138714 -1.749941 7 1 0 3.553087 1.178803 -0.530806 8 1 0 2.336330 1.183644 -1.872363 9 6 0 1.023613 -0.647138 1.302675 10 1 0 -0.094078 -0.730191 1.391789 11 1 0 1.465865 -1.146678 2.207370 12 6 0 1.477611 0.847577 1.419104 13 1 0 0.799073 1.388262 2.122430 14 1 0 2.507354 0.810256 1.873112 15 1 0 0.798555 2.157902 -0.242817 16 1 0 0.912883 -2.132815 -0.319932 17 6 0 -0.650578 -0.743876 -1.415882 18 1 0 -1.135426 -1.440092 -0.732017 19 6 0 -0.696435 0.613485 -1.448905 20 1 0 -1.205905 1.309092 -0.783815 21 6 0 0.069385 1.065216 -2.645467 22 6 0 0.148093 -1.206756 -2.589239 23 8 0 0.581232 -0.074964 -3.305188 24 8 0 0.344579 2.145938 -3.136746 25 8 0 0.479935 -2.294228 -3.028755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438800 0.000000 3 C 2.502623 2.690680 0.000000 4 C 1.593030 2.532228 1.438870 0.000000 5 H 1.124505 2.118619 3.098777 2.153418 0.000000 6 H 1.123191 2.125938 3.324661 2.220465 1.829114 7 H 2.155649 3.270225 2.122835 1.124947 2.128877 8 H 2.237540 3.237794 2.138790 1.119250 2.937252 9 C 2.521581 1.448943 2.456798 2.996459 2.941697 10 H 3.371039 2.108923 3.002755 3.766818 3.967693 11 H 3.138413 2.148321 3.331310 3.777909 3.188219 12 C 2.847781 2.505710 1.445617 2.456419 3.165303 13 H 3.935384 3.417902 2.156829 3.433455 4.273721 14 H 3.000198 2.944132 2.114312 2.684713 2.900220 15 H 3.394241 3.492421 1.093890 2.212403 4.119314 16 H 2.193473 1.097251 3.642177 3.437556 2.883252 17 C 3.270081 2.623543 3.438278 3.598953 4.353301 18 H 3.748085 2.715533 4.011460 4.315755 4.721547 19 C 3.578375 3.227520 2.840042 3.277059 4.664151 20 H 4.261112 3.793382 2.887520 3.739000 5.267237 21 C 3.610918 3.827668 3.134361 3.057273 4.674703 22 C 3.083184 2.956346 4.014298 3.612930 4.142161 23 O 3.316023 3.674610 3.842791 3.290891 4.356232 24 O 4.349346 4.801733 3.522114 3.421810 5.303556 25 O 3.481592 3.402356 4.977298 4.365688 4.370187 6 7 8 9 10 6 H 0.000000 7 H 2.800404 0.000000 8 H 2.336368 1.811159 0.000000 9 C 3.452875 3.618557 3.893053 0.000000 10 H 4.133342 4.543395 4.497148 1.124309 0.000000 11 H 4.105941 4.154753 4.778320 1.124100 1.808883 12 C 3.893713 2.866960 3.418201 1.566475 2.227174 13 H 4.948104 3.829899 4.285254 2.205735 2.412342 14 H 4.114344 2.647302 3.767924 2.156591 3.061388 15 H 4.030360 2.937519 2.443226 3.210521 3.436540 16 H 2.397507 4.240514 3.928759 2.202805 2.431320 17 C 3.252533 4.706470 3.584038 3.194186 2.862324 18 H 3.845438 5.374128 4.498608 3.070862 2.469599 19 C 3.710648 4.384168 3.114814 3.481225 3.199663 20 H 4.594725 4.767493 3.707843 3.626435 3.182466 21 C 3.444602 4.076870 2.398073 4.408008 4.421498 22 C 2.555211 4.639183 3.319082 4.028238 4.016758 23 O 2.732790 4.254533 2.591805 4.664278 4.790299 24 O 4.197951 4.245090 2.547890 5.288745 5.382580 25 O 2.701782 5.267443 4.108410 4.665809 4.724078 11 12 13 14 15 11 H 0.000000 12 C 2.144424 0.000000 13 H 2.622546 1.116880 0.000000 14 H 2.241879 1.126004 1.820570 0.000000 15 H 4.167610 2.222623 2.487316 3.035341 0.000000 16 H 2.768666 3.496556 4.286732 4.001681 4.292933 17 C 4.215393 3.885751 4.378031 4.817192 3.449114 18 H 3.936090 4.085183 4.459791 5.012046 4.114020 19 C 4.598050 3.606488 3.948577 4.619392 2.464725 20 H 4.702803 3.502443 3.531638 4.593080 2.242993 21 C 5.512954 4.307111 4.834216 5.140647 2.738317 22 C 4.974695 4.696245 5.418276 5.435717 4.153278 23 O 5.685020 4.896276 5.625614 5.595387 3.796188 24 O 6.376377 4.870860 5.332876 5.617856 2.929345 25 O 5.450315 5.536221 6.340133 6.146263 5.261600 16 17 18 19 20 16 H 0.000000 17 C 2.361074 0.000000 18 H 2.201193 1.089709 0.000000 19 C 3.377373 1.358536 2.218968 0.000000 20 H 4.068314 2.218688 2.750575 1.088932 0.000000 21 C 4.043143 2.302833 3.374823 1.490739 2.269711 22 C 2.567536 1.492950 2.269612 2.308000 3.379698 23 O 3.640948 2.352505 3.381080 2.356307 3.386265 24 O 5.154139 3.507526 4.564291 2.506179 2.939489 25 O 2.747948 2.506593 2.934952 3.512060 4.567901 21 22 23 24 25 21 C 0.000000 22 C 2.274030 0.000000 23 O 1.413234 1.407532 0.000000 24 O 1.218625 3.402783 2.239818 0.000000 25 O 3.406072 1.218970 2.238707 4.443541 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015563 0.752927 1.394858 2 6 0 1.282850 1.363425 0.119713 3 6 0 1.559777 -1.312814 0.091145 4 6 0 1.033918 -0.839183 1.343939 5 1 0 1.824547 1.000780 2.135551 6 1 0 0.026262 1.083435 1.811519 7 1 0 1.705314 -1.123761 2.200531 8 1 0 0.012823 -1.239988 1.566290 9 6 0 2.318766 0.862858 -0.761052 10 1 0 1.979776 0.957361 -1.828866 11 1 0 3.280578 1.437033 -0.667020 12 6 0 2.712836 -0.617864 -0.435456 13 1 0 3.154298 -1.093331 -1.344557 14 1 0 3.512186 -0.545230 0.354259 15 1 0 1.026449 -2.064309 -0.498271 16 1 0 0.659316 2.203283 -0.211653 17 6 0 -0.825533 0.730602 -1.307604 18 1 0 -0.427680 1.485024 -1.985856 19 6 0 -0.766111 -0.624365 -1.386054 20 1 0 -0.285055 -1.258092 -2.129524 21 6 0 -1.553285 -1.180506 -0.248791 22 6 0 -1.651140 1.087535 -0.116020 23 8 0 -2.063538 -0.103415 0.510648 24 8 0 -1.820473 -2.300604 0.150004 25 8 0 -2.020322 2.131783 0.393038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1762357 0.7543500 0.6104202 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 483.7755037578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.001103 -0.000095 0.011750 Ang= -1.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.209018213349E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001361705 0.000032983 0.002773796 2 6 -0.000444563 -0.000383250 -0.002186757 3 6 -0.000553465 -0.001123129 -0.001343362 4 6 0.001666229 -0.000905353 0.001420507 5 1 0.000140397 0.000095878 -0.000183781 6 1 0.001405898 -0.000618653 0.001539967 7 1 -0.000029773 0.000055713 0.000092706 8 1 0.000570619 0.000005582 -0.000285187 9 6 0.000900479 -0.000625810 0.000323357 10 1 0.000179083 -0.000788404 0.001412937 11 1 0.001481208 0.000279658 -0.000540677 12 6 -0.000031613 0.000093789 -0.000521245 13 1 -0.001097513 -0.000102900 -0.000957270 14 1 -0.000446678 0.000672405 0.001130682 15 1 0.000523729 0.000782628 0.000448566 16 1 -0.000793708 0.000607577 -0.000267244 17 6 0.000103088 0.000705829 0.001632227 18 1 -0.000522836 0.000179477 -0.000024836 19 6 0.000102268 -0.000264196 -0.000378570 20 1 -0.000533142 0.000117731 -0.000566837 21 6 -0.000298512 -0.000031216 -0.000216520 22 6 -0.001740873 -0.000887428 -0.001171987 23 8 -0.001325586 0.001828328 -0.001419354 24 8 -0.000758703 0.000532870 -0.000764548 25 8 0.000142263 -0.000260110 0.000053430 ------------------------------------------------------------------- Cartesian Forces: Max 0.002773796 RMS 0.000895905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003258315 RMS 0.000910338 Search for a saddle point. Step number 12 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02734 0.00087 0.00556 0.00701 0.00755 Eigenvalues --- 0.00942 0.01268 0.01484 0.02106 0.02523 Eigenvalues --- 0.02718 0.02890 0.03087 0.03598 0.03658 Eigenvalues --- 0.03784 0.03785 0.04047 0.04164 0.04332 Eigenvalues --- 0.04701 0.04809 0.05403 0.05645 0.06071 Eigenvalues --- 0.06323 0.06468 0.06878 0.07292 0.07455 Eigenvalues --- 0.07564 0.08997 0.09322 0.09452 0.10328 Eigenvalues --- 0.11883 0.12332 0.13258 0.14600 0.16859 Eigenvalues --- 0.18019 0.22457 0.26429 0.27434 0.28535 Eigenvalues --- 0.31123 0.31627 0.31797 0.31954 0.33327 Eigenvalues --- 0.33736 0.34670 0.35012 0.35373 0.35444 Eigenvalues --- 0.36088 0.37785 0.38719 0.38896 0.41850 Eigenvalues --- 0.43406 0.46125 0.47391 0.54627 0.58955 Eigenvalues --- 0.67789 1.13931 1.20121 1.53509 Eigenvectors required to have negative eigenvalues: R7 R11 D24 D5 D2 1 -0.48483 -0.46503 -0.19558 0.19527 0.18885 A12 D8 D23 D22 D51 1 0.17466 0.17270 -0.16266 -0.13762 0.13750 RFO step: Lambda0=3.634520092D-06 Lambda=-7.36360844D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06185028 RMS(Int)= 0.00173819 Iteration 2 RMS(Cart)= 0.00242284 RMS(Int)= 0.00062613 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00062612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71894 -0.00002 0.00000 -0.00199 -0.00169 2.71725 R2 3.01039 0.00035 0.00000 0.00280 0.00348 3.01387 R3 2.12501 0.00002 0.00000 -0.00056 -0.00056 2.12444 R4 2.12252 -0.00117 0.00000 0.00230 0.00230 2.12483 R5 2.73811 -0.00050 0.00000 -0.00139 -0.00188 2.73623 R6 2.07350 0.00000 0.00000 0.00014 0.00014 2.07365 R7 4.95778 0.00326 0.00000 -0.00433 -0.00418 4.95359 R8 2.71907 0.00098 0.00000 0.00300 0.00323 2.72230 R9 2.73182 -0.00032 0.00000 0.00123 0.00102 2.73284 R10 2.06715 0.00003 0.00000 -0.00012 -0.00012 2.06703 R11 5.36690 0.00241 0.00000 0.01818 0.01813 5.38503 R12 2.12584 0.00001 0.00000 -0.00235 -0.00235 2.12349 R13 2.11508 0.00018 0.00000 0.01079 0.01079 2.12586 R14 2.12464 -0.00001 0.00000 -0.00317 -0.00317 2.12147 R15 2.12424 0.00002 0.00000 0.00101 0.00101 2.12526 R16 2.96021 -0.00092 0.00000 0.01026 0.00941 2.96962 R17 2.11060 0.00001 0.00000 0.00055 0.00055 2.11114 R18 2.12784 0.00003 0.00000 -0.00144 -0.00144 2.12640 R19 2.05925 0.00010 0.00000 -0.00020 -0.00020 2.05905 R20 2.56726 0.00097 0.00000 0.00016 0.00013 2.56740 R21 2.82127 0.00087 0.00000 0.00976 0.00979 2.83106 R22 2.05778 -0.00002 0.00000 0.00167 0.00167 2.05946 R23 2.81709 0.00031 0.00000 -0.00558 -0.00573 2.81136 R24 2.67063 -0.00097 0.00000 -0.00196 -0.00186 2.66876 R25 2.30287 0.00061 0.00000 -0.00066 -0.00066 2.30220 R26 2.65985 0.00129 0.00000 0.00008 0.00029 2.66014 R27 2.30352 0.00025 0.00000 -0.00048 -0.00048 2.30304 A1 1.97534 -0.00008 0.00000 -0.00550 -0.00631 1.96903 A2 1.93541 -0.00015 0.00000 0.00412 0.00421 1.93962 A3 1.94715 0.00031 0.00000 -0.00706 -0.00672 1.94044 A4 1.80601 0.00066 0.00000 -0.00592 -0.00537 1.80064 A5 1.89241 -0.00021 0.00000 0.01205 0.01202 1.90443 A6 1.90123 -0.00054 0.00000 0.00296 0.00284 1.90407 A7 2.12346 -0.00083 0.00000 -0.00075 -0.00079 2.12267 A8 2.07928 0.00142 0.00000 0.00154 0.00152 2.08080 A9 1.80341 0.00280 0.00000 -0.00356 -0.00418 1.79923 A10 2.07961 -0.00055 0.00000 0.00122 0.00007 2.07968 A11 1.73202 -0.00154 0.00000 0.01553 0.01549 1.74751 A12 1.11925 -0.00005 0.00000 0.03335 0.03398 1.15323 A13 2.03804 -0.00144 0.00000 -0.00128 -0.00073 2.03732 A14 2.11425 0.00198 0.00000 0.01206 0.01048 2.12473 A15 1.64464 0.00291 0.00000 -0.02048 -0.02166 1.62298 A16 2.12100 -0.00044 0.00000 -0.01171 -0.01073 2.11027 A17 1.92540 -0.00118 0.00000 0.06382 0.06376 1.98916 A18 1.03210 -0.00046 0.00000 -0.04307 -0.04091 0.99119 A19 1.94016 -0.00002 0.00000 -0.00852 -0.00904 1.93112 A20 1.80839 0.00031 0.00000 0.00211 0.00267 1.81105 A21 1.91881 -0.00038 0.00000 -0.00305 -0.00322 1.91559 A22 1.94077 -0.00012 0.00000 0.00660 0.00679 1.94756 A23 1.96981 0.00033 0.00000 0.00317 0.00323 1.97304 A24 1.87824 -0.00014 0.00000 -0.00019 -0.00030 1.87794 A25 1.90999 0.00024 0.00000 0.01343 0.01344 1.92343 A26 1.96537 -0.00033 0.00000 -0.00565 -0.00573 1.95964 A27 1.96066 0.00015 0.00000 -0.01045 -0.01047 1.95019 A28 1.86972 0.00002 0.00000 0.00017 0.00020 1.86992 A29 1.93126 -0.00024 0.00000 0.00720 0.00690 1.93817 A30 1.82367 0.00013 0.00000 -0.00497 -0.00477 1.81891 A31 1.90654 0.00058 0.00000 0.00135 0.00066 1.90720 A32 1.99010 -0.00043 0.00000 -0.00504 -0.00481 1.98529 A33 1.91959 0.00009 0.00000 0.00405 0.00417 1.92376 A34 1.90991 -0.00016 0.00000 -0.00504 -0.00522 1.90470 A35 1.83733 -0.00015 0.00000 0.00444 0.00504 1.84236 A36 1.89413 0.00008 0.00000 0.00097 0.00087 1.89500 A37 1.44871 -0.00120 0.00000 0.01138 0.01143 1.46014 A38 1.80991 0.00041 0.00000 0.05979 0.05781 1.86772 A39 1.52330 0.00245 0.00000 -0.03898 -0.03748 1.48582 A40 2.26345 0.00050 0.00000 0.00680 0.00625 2.26970 A41 2.13313 0.00017 0.00000 0.00286 0.00292 2.13605 A42 1.88465 -0.00075 0.00000 -0.01209 -0.01233 1.87232 A43 1.82095 -0.00075 0.00000 -0.06416 -0.06597 1.75498 A44 1.42251 -0.00067 0.00000 0.02090 0.02234 1.44484 A45 1.51598 0.00261 0.00000 0.05720 0.05852 1.57450 A46 2.26424 0.00043 0.00000 0.00541 0.00621 2.27046 A47 1.88067 0.00029 0.00000 0.01051 0.01084 1.89150 A48 2.13770 -0.00076 0.00000 -0.01652 -0.01779 2.11991 A49 1.89260 0.00041 0.00000 -0.00184 -0.00213 1.89047 A50 2.35793 -0.00028 0.00000 -0.00418 -0.00403 2.35390 A51 2.03254 -0.00011 0.00000 0.00601 0.00615 2.03869 A52 1.89134 0.00016 0.00000 0.00418 0.00408 1.89543 A53 2.35408 -0.00018 0.00000 0.00065 0.00061 2.35469 A54 2.03776 0.00002 0.00000 -0.00479 -0.00484 2.03292 A55 1.87531 -0.00010 0.00000 -0.00084 -0.00077 1.87455 D1 -0.73666 -0.00140 0.00000 -0.04151 -0.04174 -0.77840 D2 2.36053 -0.00028 0.00000 0.01160 0.01128 2.37181 D3 1.18099 -0.00168 0.00000 -0.02483 -0.02558 1.15540 D4 1.28392 -0.00072 0.00000 -0.04970 -0.04970 1.23422 D5 -1.90207 0.00040 0.00000 0.00341 0.00332 -1.89875 D6 -3.08162 -0.00100 0.00000 -0.03302 -0.03354 -3.11516 D7 -2.87662 -0.00130 0.00000 -0.04792 -0.04779 -2.92441 D8 0.22057 -0.00018 0.00000 0.00518 0.00523 0.22580 D9 -0.95898 -0.00158 0.00000 -0.03124 -0.03163 -0.99061 D10 0.18934 -0.00005 0.00000 0.00171 0.00154 0.19088 D11 2.27532 -0.00001 0.00000 0.00650 0.00660 2.28192 D12 -2.00463 -0.00019 0.00000 0.00604 0.00621 -1.99842 D13 -1.90678 -0.00024 0.00000 0.00338 0.00312 -1.90366 D14 0.17920 -0.00021 0.00000 0.00817 0.00818 0.18738 D15 2.18243 -0.00038 0.00000 0.00770 0.00779 2.19023 D16 2.35944 0.00014 0.00000 -0.00224 -0.00260 2.35684 D17 -1.83777 0.00017 0.00000 0.00255 0.00246 -1.83531 D18 0.16547 0.00000 0.00000 0.00209 0.00207 0.16753 D19 2.50771 0.00172 0.00000 0.06485 0.06467 2.57238 D20 -1.69808 0.00170 0.00000 0.07050 0.07030 -1.62779 D21 0.35534 0.00175 0.00000 0.05312 0.05338 0.40872 D22 -0.58947 0.00055 0.00000 0.01172 0.01165 -0.57782 D23 1.48792 0.00053 0.00000 0.01738 0.01727 1.50519 D24 -2.74184 0.00058 0.00000 0.00000 0.00035 -2.74149 D25 0.55284 -0.00029 0.00000 0.05827 0.05887 0.61170 D26 2.63023 -0.00032 0.00000 0.06392 0.06449 2.69472 D27 -1.59954 -0.00027 0.00000 0.04654 0.04757 -1.55196 D28 2.91564 0.00067 0.00000 0.08024 0.08023 2.99587 D29 -1.11223 0.00094 0.00000 0.09211 0.09407 -1.01815 D30 0.77013 0.00077 0.00000 0.07198 0.07218 0.84230 D31 -1.17175 0.00017 0.00000 0.08445 0.08419 -1.08756 D32 1.08357 0.00044 0.00000 0.09633 0.09802 1.18160 D33 2.96593 0.00027 0.00000 0.07620 0.07613 3.04206 D34 0.88794 0.00028 0.00000 0.07616 0.07578 0.96372 D35 -3.13993 0.00055 0.00000 0.08804 0.08962 -3.05031 D36 -1.25757 0.00038 0.00000 0.06791 0.06772 -1.18985 D37 0.72675 0.00061 0.00000 0.01695 0.01732 0.74407 D38 -1.27842 0.00031 0.00000 0.01551 0.01545 -1.26296 D39 2.89205 0.00034 0.00000 0.00874 0.00856 2.90061 D40 -2.26639 -0.00007 0.00000 0.02496 0.02547 -2.24092 D41 2.01163 -0.00037 0.00000 0.02352 0.02360 2.03523 D42 -0.10109 -0.00034 0.00000 0.01675 0.01671 -0.08438 D43 -1.28554 0.00072 0.00000 -0.04485 -0.04389 -1.32943 D44 2.99248 0.00042 0.00000 -0.04628 -0.04576 2.94672 D45 0.87976 0.00045 0.00000 -0.05306 -0.05265 0.82711 D46 -1.11570 -0.00065 0.00000 -0.00621 -0.00652 -1.12222 D47 3.02472 -0.00059 0.00000 0.00286 0.00311 3.02783 D48 0.89266 -0.00046 0.00000 0.00212 0.00225 0.89491 D49 1.87682 0.00025 0.00000 -0.01208 -0.01266 1.86416 D50 -0.26594 0.00031 0.00000 -0.00301 -0.00304 -0.26898 D51 -2.39800 0.00044 0.00000 -0.00375 -0.00389 -2.40189 D52 0.73359 0.00145 0.00000 0.00798 0.00693 0.74052 D53 -1.40918 0.00151 0.00000 0.01706 0.01656 -1.39262 D54 2.74195 0.00164 0.00000 0.01632 0.01570 2.75765 D55 1.12934 -0.00095 0.00000 0.11187 0.10957 1.23891 D56 -2.90294 -0.00065 0.00000 0.12087 0.11965 -2.78329 D57 -0.74739 -0.00188 0.00000 0.08817 0.08835 -0.65904 D58 -0.97550 -0.00037 0.00000 0.10354 0.10129 -0.87420 D59 1.27541 -0.00008 0.00000 0.11253 0.11137 1.38677 D60 -2.85223 -0.00131 0.00000 0.07984 0.08007 -2.77216 D61 -2.98885 -0.00036 0.00000 0.15372 0.15312 -2.83573 D62 -0.73795 -0.00007 0.00000 0.16272 0.16319 -0.57475 D63 1.41760 -0.00130 0.00000 0.13002 0.13190 1.54950 D64 0.53601 -0.00013 0.00000 -0.03003 -0.03008 0.50593 D65 2.72595 -0.00038 0.00000 -0.03889 -0.03920 2.68675 D66 -1.52464 -0.00044 0.00000 -0.03784 -0.03805 -1.56268 D67 -1.60439 -0.00038 0.00000 -0.04523 -0.04503 -1.64942 D68 0.58554 -0.00063 0.00000 -0.05409 -0.05415 0.53139 D69 2.61814 -0.00069 0.00000 -0.05303 -0.05299 2.56515 D70 2.67184 -0.00036 0.00000 -0.04608 -0.04586 2.62597 D71 -1.42141 -0.00061 0.00000 -0.05494 -0.05498 -1.47640 D72 0.61119 -0.00066 0.00000 -0.05388 -0.05383 0.55736 D73 0.00684 -0.00025 0.00000 -0.08905 -0.08881 -0.08198 D74 -1.57804 0.00116 0.00000 -0.06468 -0.06452 -1.64256 D75 1.60007 0.00241 0.00000 -0.04529 -0.04535 1.55472 D76 1.61705 -0.00136 0.00000 -0.02181 -0.02173 1.59531 D77 0.03217 0.00004 0.00000 0.00256 0.00256 0.03473 D78 -3.07291 0.00129 0.00000 0.02195 0.02173 -3.05118 D79 -1.59172 -0.00284 0.00000 -0.06366 -0.06326 -1.65498 D80 3.10659 -0.00144 0.00000 -0.03929 -0.03897 3.06762 D81 0.00152 -0.00018 0.00000 -0.01990 -0.01980 -0.01828 D82 -1.79665 -0.00120 0.00000 -0.02977 -0.02893 -1.82558 D83 1.34721 -0.00053 0.00000 -0.05202 -0.05131 1.29590 D84 3.09069 -0.00132 0.00000 -0.01761 -0.01753 3.07316 D85 -0.04864 -0.00065 0.00000 -0.03987 -0.03991 -0.08855 D86 0.01019 0.00000 0.00000 0.02020 0.01989 0.03008 D87 -3.12914 0.00067 0.00000 -0.00205 -0.00249 -3.13163 D88 1.80330 0.00034 0.00000 -0.03570 -0.03621 1.76709 D89 -1.32039 -0.00076 0.00000 -0.03514 -0.03553 -1.35591 D90 -0.01270 0.00030 0.00000 0.01335 0.01354 0.00083 D91 -3.13639 -0.00080 0.00000 0.01390 0.01422 -3.12217 D92 -3.12101 0.00141 0.00000 0.03052 0.03019 -3.09082 D93 0.03849 0.00032 0.00000 0.03107 0.03087 0.06936 D94 0.01889 -0.00029 0.00000 -0.00053 -0.00076 0.01813 D95 -3.13682 0.00057 0.00000 -0.00107 -0.00140 -3.13822 D96 -0.01795 0.00018 0.00000 -0.01146 -0.01121 -0.02916 D97 3.12185 -0.00035 0.00000 0.00620 0.00650 3.12835 Item Value Threshold Converged? Maximum Force 0.003258 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.277478 0.001800 NO RMS Displacement 0.061701 0.001200 NO Predicted change in Energy=-4.812865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536214 -0.695934 -0.721282 2 6 0 1.456408 -1.257842 0.044129 3 6 0 1.508213 1.412718 0.136505 4 6 0 2.480865 0.896396 -0.792276 5 1 0 3.527774 -0.896126 -0.230799 6 1 0 2.552316 -1.110768 -1.766247 7 1 0 3.523519 1.212706 -0.517455 8 1 0 2.294494 1.223500 -1.852371 9 6 0 1.058724 -0.699142 1.319377 10 1 0 -0.046778 -0.824077 1.469593 11 1 0 1.569910 -1.204505 2.184308 12 6 0 1.479214 0.809329 1.450451 13 1 0 0.789712 1.320831 2.165308 14 1 0 2.512536 0.797039 1.895726 15 1 0 0.731321 2.116507 -0.175871 16 1 0 0.925552 -2.136520 -0.343480 17 6 0 -0.656543 -0.674694 -1.393488 18 1 0 -1.169361 -1.322509 -0.683147 19 6 0 -0.687832 0.677278 -1.523898 20 1 0 -1.210028 1.427657 -0.930650 21 6 0 0.094494 1.050021 -2.733156 22 6 0 0.135563 -1.214510 -2.544819 23 8 0 0.593674 -0.133117 -3.320904 24 8 0 0.388582 2.099937 -3.276644 25 8 0 0.462220 -2.327838 -2.917735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437907 0.000000 3 C 2.497799 2.672659 0.000000 4 C 1.594873 2.527811 1.440582 0.000000 5 H 1.124207 2.120609 3.089385 2.150444 0.000000 6 H 1.124410 2.121346 3.328453 2.232136 1.831717 7 H 2.158523 3.269852 2.128175 1.123702 2.128230 8 H 2.240986 3.233599 2.147014 1.124959 2.939947 9 C 2.519380 1.447948 2.461946 3.004547 2.921995 10 H 3.389425 2.116522 3.032882 3.803296 3.959033 11 H 3.104004 2.143850 3.323727 3.755486 3.124271 12 C 2.845960 2.500290 1.446158 2.457785 3.151471 13 H 3.930650 3.404913 2.154234 3.433285 4.260658 14 H 3.013015 2.960802 2.117211 2.690024 2.901659 15 H 3.385991 3.458378 1.093827 2.220254 4.110854 16 H 2.193686 1.097327 3.628632 3.437877 2.884932 17 C 3.262823 2.621329 3.374068 3.559931 4.348492 18 H 3.758369 2.725394 3.914422 4.273125 4.738089 19 C 3.595049 3.286512 2.849636 3.259436 4.681777 20 H 4.311358 3.907938 2.920253 3.731498 5.323206 21 C 3.613585 3.859320 3.219488 3.079835 4.672974 22 C 3.058976 2.906744 3.996998 3.609400 4.118634 23 O 3.293670 3.651406 3.896109 3.318938 4.328958 24 O 4.354204 4.841742 3.657243 3.463848 5.301707 25 O 3.433507 3.302415 4.941077 4.357544 4.320538 6 7 8 9 10 6 H 0.000000 7 H 2.810916 0.000000 8 H 2.350042 1.814558 0.000000 9 C 3.452728 3.619990 3.909433 0.000000 10 H 4.160305 4.565508 4.550777 1.122634 0.000000 11 H 4.071952 4.118133 4.766027 1.124637 1.808098 12 C 3.896853 2.866104 3.427076 1.571456 2.235404 13 H 4.947380 3.831789 4.291338 2.206413 2.405070 14 H 4.129328 2.649209 3.778576 2.164325 3.059361 15 H 4.032446 2.954641 2.460004 3.204815 3.458327 16 H 2.392237 4.242289 3.929440 2.202019 2.440321 17 C 3.259738 4.669329 3.538692 3.209732 2.931103 18 H 3.881858 5.336468 4.455058 3.059910 2.478491 19 C 3.708693 4.362922 3.049676 3.609599 3.409694 20 H 4.614874 4.756407 3.629453 3.838377 3.490649 21 C 3.412450 4.085830 2.376106 4.518002 4.603836 22 C 2.541187 4.634633 3.329318 4.006225 4.037473 23 O 2.684966 4.272536 2.624841 4.697752 4.882261 24 O 4.155920 4.269442 2.535586 5.422854 5.591616 25 O 2.678747 5.260071 4.135727 4.578383 4.665729 11 12 13 14 15 11 H 0.000000 12 C 2.145297 0.000000 13 H 2.643178 1.117170 0.000000 14 H 2.231144 1.125245 1.820757 0.000000 15 H 4.159663 2.216525 2.473384 3.034013 0.000000 16 H 2.770120 3.493244 4.273844 4.017254 4.260758 17 C 4.247166 3.853799 4.328834 4.798749 3.346575 18 H 3.967345 4.013965 4.351885 4.969852 3.961913 19 C 4.731733 3.682428 4.025859 4.685139 2.429517 20 H 4.935514 3.644722 3.687184 4.716308 2.193865 21 C 5.607245 4.413383 4.954958 5.228525 2.842999 22 C 4.941871 4.675842 5.388984 5.423538 4.130679 23 O 5.692826 4.943502 5.678989 5.635641 3.869236 24 O 6.491292 5.020017 5.512055 5.741266 3.119701 25 O 5.340384 5.473311 6.265570 6.094100 5.228999 16 17 18 19 20 16 H 0.000000 17 C 2.396346 0.000000 18 H 2.273025 1.089601 0.000000 19 C 3.451645 1.358608 2.222135 0.000000 20 H 4.196288 2.222711 2.761581 1.089817 0.000000 21 C 4.068815 2.309418 3.380646 1.487708 2.256859 22 C 2.513976 1.498131 2.276030 2.301981 3.375974 23 O 3.604001 2.360356 3.388320 2.351218 3.376784 24 O 5.180672 3.512427 4.567993 2.500949 2.917397 25 O 2.622607 2.511543 2.943829 3.506583 4.566034 21 22 23 24 25 21 C 0.000000 22 C 2.272720 0.000000 23 O 1.412248 1.407687 0.000000 24 O 1.218274 3.403696 2.242890 0.000000 25 O 3.402826 1.218717 2.235313 4.442908 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025284 0.657914 1.409027 2 6 0 1.318464 1.303622 0.158154 3 6 0 1.537128 -1.356696 0.023977 4 6 0 1.006918 -0.932741 1.294573 5 1 0 1.835179 0.851006 2.164425 6 1 0 0.041813 1.008428 1.826425 7 1 0 1.656965 -1.269678 2.146993 8 1 0 -0.032986 -1.315884 1.487789 9 6 0 2.382758 0.837286 -0.705770 10 1 0 2.113128 1.011113 -1.781592 11 1 0 3.352286 1.374730 -0.516091 12 6 0 2.722598 -0.674885 -0.446306 13 1 0 3.157155 -1.117163 -1.375617 14 1 0 3.513727 -0.673464 0.353875 15 1 0 0.992760 -2.049257 -0.624468 16 1 0 0.726595 2.176169 -0.145947 17 6 0 -0.765602 0.712439 -1.317834 18 1 0 -0.320096 1.419928 -2.016557 19 6 0 -0.840670 -0.642890 -1.374945 20 1 0 -0.447872 -1.336836 -2.117812 21 6 0 -1.663338 -1.115723 -0.229117 22 6 0 -1.569730 1.153037 -0.133077 23 8 0 -2.077880 0.011082 0.514462 24 8 0 -2.016484 -2.206358 0.183186 25 8 0 -1.844577 2.229368 0.368163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1826775 0.7475052 0.6040799 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 483.2605560899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999728 -0.004021 0.000621 0.022981 Ang= -2.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.223609198747E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000817961 -0.000034740 0.001936777 2 6 -0.000143747 -0.004092522 -0.000347522 3 6 0.002659446 -0.000242843 -0.000642509 4 6 -0.001553342 0.000286731 -0.001444524 5 1 0.000131593 -0.000212705 -0.000237528 6 1 0.001913229 0.000917988 0.002005588 7 1 -0.000054797 0.000167948 0.000355594 8 1 0.001171803 -0.000790246 0.003510947 9 6 0.002941219 0.001193815 -0.000401115 10 1 0.000177334 -0.000429181 0.000758605 11 1 0.001179346 0.000559557 -0.000493232 12 6 -0.002324669 0.000293912 -0.000901883 13 1 -0.000789285 -0.000132279 -0.000724380 14 1 -0.000543170 0.000202705 0.000794373 15 1 0.001211455 0.000710671 -0.000187684 16 1 -0.001836898 0.001328299 -0.000651379 17 6 -0.000127214 0.000868104 -0.005529166 18 1 0.000943121 0.000379744 0.000503875 19 6 -0.002585303 0.000456386 0.003734965 20 1 -0.000214554 -0.000801408 0.000517857 21 6 0.000202788 -0.001189782 -0.000799523 22 6 -0.000245172 -0.000790320 0.002427738 23 8 -0.001848218 0.002012110 -0.001950264 24 8 -0.000223632 0.000705576 -0.001684598 25 8 -0.000859291 -0.001367521 -0.000551012 ------------------------------------------------------------------- Cartesian Forces: Max 0.005529166 RMS 0.001488688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003732420 RMS 0.001075801 Search for a saddle point. Step number 13 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02298 -0.00040 0.00175 0.00695 0.00843 Eigenvalues --- 0.00933 0.01345 0.01491 0.02155 0.02501 Eigenvalues --- 0.02687 0.02941 0.03103 0.03607 0.03670 Eigenvalues --- 0.03737 0.03789 0.04048 0.04183 0.04323 Eigenvalues --- 0.04698 0.04806 0.05419 0.05618 0.06052 Eigenvalues --- 0.06292 0.06433 0.06827 0.07288 0.07360 Eigenvalues --- 0.07510 0.08915 0.09350 0.09474 0.10324 Eigenvalues --- 0.11860 0.12402 0.13295 0.14633 0.16869 Eigenvalues --- 0.18057 0.22497 0.26449 0.27427 0.28569 Eigenvalues --- 0.31133 0.31629 0.31802 0.31956 0.33333 Eigenvalues --- 0.33741 0.34674 0.35018 0.35376 0.35437 Eigenvalues --- 0.36076 0.37789 0.38728 0.38871 0.41753 Eigenvalues --- 0.43408 0.46214 0.47397 0.54680 0.58984 Eigenvalues --- 0.67738 1.13695 1.20122 1.51739 Eigenvectors required to have negative eigenvalues: R7 R11 D24 D5 D23 1 -0.41664 -0.39231 -0.22415 0.21013 -0.20891 D8 D2 D22 A12 D41 1 0.18717 0.18579 -0.18006 0.16732 -0.16105 RFO step: Lambda0=1.628545416D-04 Lambda=-2.33325392D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.908 Iteration 1 RMS(Cart)= 0.07635683 RMS(Int)= 0.00270910 Iteration 2 RMS(Cart)= 0.00337452 RMS(Int)= 0.00102608 Iteration 3 RMS(Cart)= 0.00000654 RMS(Int)= 0.00102606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71725 0.00061 0.00000 0.00952 0.00932 2.72657 R2 3.01387 0.00077 0.00000 -0.00854 -0.00911 3.00476 R3 2.12444 0.00005 0.00000 0.00079 0.00079 2.12523 R4 2.12483 -0.00218 0.00000 0.00252 0.00252 2.12734 R5 2.73623 -0.00064 0.00000 -0.00401 -0.00316 2.73307 R6 2.07365 0.00006 0.00000 0.00035 0.00035 2.07400 R7 4.95359 0.00294 0.00000 -0.12103 -0.11986 4.83373 R8 2.72230 -0.00145 0.00000 -0.00261 -0.00274 2.71957 R9 2.73284 -0.00115 0.00000 -0.00327 -0.00423 2.72861 R10 2.06703 -0.00035 0.00000 0.00581 0.00581 2.07284 R11 5.38503 0.00328 0.00000 -0.17357 -0.17443 5.21060 R12 2.12349 0.00008 0.00000 0.00046 0.00046 2.12395 R13 2.12586 -0.00373 0.00000 -0.00881 -0.00881 2.11705 R14 2.12147 -0.00003 0.00000 -0.00396 -0.00396 2.11751 R15 2.12526 -0.00009 0.00000 0.00303 0.00303 2.12828 R16 2.96962 -0.00172 0.00000 0.00315 0.00314 2.97276 R17 2.11114 -0.00004 0.00000 0.00112 0.00112 2.11226 R18 2.12640 -0.00019 0.00000 -0.00001 -0.00001 2.12639 R19 2.05905 -0.00034 0.00000 -0.00008 -0.00008 2.05897 R20 2.56740 0.00071 0.00000 0.00600 0.00630 2.57370 R21 2.83106 -0.00102 0.00000 -0.02123 -0.02123 2.80982 R22 2.05946 -0.00017 0.00000 -0.00303 -0.00303 2.05643 R23 2.81136 0.00208 0.00000 0.00666 0.00644 2.81780 R24 2.66876 -0.00092 0.00000 -0.01079 -0.01055 2.65822 R25 2.30220 0.00131 0.00000 0.00240 0.00240 2.30460 R26 2.66014 0.00128 0.00000 0.01282 0.01319 2.67334 R27 2.30304 0.00119 0.00000 -0.00061 -0.00061 2.30243 A1 1.96903 -0.00039 0.00000 -0.00795 -0.00991 1.95912 A2 1.93962 -0.00016 0.00000 -0.01748 -0.01697 1.92265 A3 1.94044 0.00118 0.00000 0.05339 0.05383 1.99427 A4 1.80064 0.00081 0.00000 0.01713 0.01771 1.81834 A5 1.90443 -0.00084 0.00000 -0.04659 -0.04560 1.85883 A6 1.90407 -0.00068 0.00000 -0.00264 -0.00294 1.90113 A7 2.12267 -0.00212 0.00000 -0.01698 -0.01799 2.10468 A8 2.08080 0.00220 0.00000 0.01015 0.00837 2.08917 A9 1.79923 0.00291 0.00000 0.03934 0.04017 1.83940 A10 2.07968 -0.00008 0.00000 0.00615 0.00532 2.08500 A11 1.74751 -0.00141 0.00000 0.00306 0.00200 1.74951 A12 1.15323 -0.00059 0.00000 0.04063 0.04095 1.19418 A13 2.03732 -0.00135 0.00000 0.04673 0.04758 2.08489 A14 2.12473 0.00178 0.00000 -0.02953 -0.03025 2.09448 A15 1.62298 0.00290 0.00000 0.04758 0.04975 1.67273 A16 2.11027 -0.00036 0.00000 -0.01759 -0.01781 2.09246 A17 1.98916 -0.00177 0.00000 -0.09073 -0.09313 1.89603 A18 0.99119 -0.00019 0.00000 0.00803 0.01048 1.00167 A19 1.93112 0.00081 0.00000 0.00460 0.00278 1.93390 A20 1.81105 0.00028 0.00000 0.00624 0.00705 1.81810 A21 1.91559 -0.00059 0.00000 -0.00237 -0.00209 1.91350 A22 1.94756 -0.00073 0.00000 0.00118 0.00151 1.94907 A23 1.97304 0.00017 0.00000 -0.01828 -0.01770 1.95533 A24 1.87794 0.00003 0.00000 0.01086 0.01058 1.88852 A25 1.92343 -0.00032 0.00000 0.01386 0.01420 1.93762 A26 1.95964 -0.00028 0.00000 -0.02226 -0.02105 1.93860 A27 1.95019 0.00123 0.00000 0.01218 0.00931 1.95950 A28 1.86992 0.00032 0.00000 0.00732 0.00697 1.87689 A29 1.93817 -0.00077 0.00000 0.00001 0.00037 1.93854 A30 1.81891 -0.00023 0.00000 -0.01299 -0.01181 1.80710 A31 1.90720 0.00053 0.00000 0.02275 0.01704 1.92425 A32 1.98529 -0.00028 0.00000 -0.01364 -0.01157 1.97372 A33 1.92376 0.00009 0.00000 0.00054 0.00141 1.92517 A34 1.90470 0.00006 0.00000 0.00469 0.00614 1.91083 A35 1.84236 -0.00054 0.00000 -0.01095 -0.00872 1.83365 A36 1.89500 0.00011 0.00000 -0.00337 -0.00429 1.89072 A37 1.46014 -0.00150 0.00000 -0.01206 -0.01273 1.44741 A38 1.86772 -0.00002 0.00000 -0.00843 -0.00984 1.85789 A39 1.48582 0.00231 0.00000 -0.02498 -0.02297 1.46286 A40 2.26970 -0.00002 0.00000 -0.04048 -0.04079 2.22891 A41 2.13605 -0.00078 0.00000 0.02463 0.02439 2.16044 A42 1.87232 0.00073 0.00000 0.02159 0.02055 1.89287 A43 1.75498 -0.00009 0.00000 0.02617 0.02355 1.77853 A44 1.44484 -0.00115 0.00000 0.04315 0.04481 1.48965 A45 1.57450 0.00297 0.00000 -0.05973 -0.05937 1.51513 A46 2.27046 0.00060 0.00000 0.00618 0.00425 2.27470 A47 1.89150 -0.00104 0.00000 -0.01725 -0.01656 1.87494 A48 2.11991 0.00037 0.00000 0.01006 0.01109 2.13100 A49 1.89047 0.00033 0.00000 0.00375 0.00296 1.89342 A50 2.35390 0.00066 0.00000 0.00934 0.00972 2.36362 A51 2.03869 -0.00098 0.00000 -0.01294 -0.01256 2.02613 A52 1.89543 0.00005 0.00000 -0.01300 -0.01347 1.88196 A53 2.35469 -0.00063 0.00000 0.01525 0.01543 2.37012 A54 2.03292 0.00061 0.00000 -0.00251 -0.00236 2.03056 A55 1.87455 -0.00004 0.00000 0.00691 0.00657 1.88112 D1 -0.77840 -0.00081 0.00000 -0.07628 -0.07573 -0.85413 D2 2.37181 -0.00055 0.00000 0.01587 0.01607 2.38788 D3 1.15540 -0.00145 0.00000 -0.05121 -0.05230 1.10310 D4 1.23422 -0.00015 0.00000 -0.07113 -0.07063 1.16360 D5 -1.89875 0.00012 0.00000 0.02102 0.02117 -1.87758 D6 -3.11516 -0.00079 0.00000 -0.04606 -0.04719 3.12083 D7 -2.92441 -0.00031 0.00000 -0.04958 -0.04860 -2.97302 D8 0.22580 -0.00005 0.00000 0.04256 0.04320 0.26899 D9 -0.99061 -0.00095 0.00000 -0.02451 -0.02517 -1.01578 D10 0.19088 0.00015 0.00000 0.04526 0.04517 0.23605 D11 2.28192 -0.00015 0.00000 0.05253 0.05245 2.33438 D12 -1.99842 -0.00022 0.00000 0.06714 0.06732 -1.93110 D13 -1.90366 0.00004 0.00000 0.05968 0.05974 -1.84392 D14 0.18738 -0.00026 0.00000 0.06695 0.06702 0.25440 D15 2.19023 -0.00034 0.00000 0.08156 0.08189 2.27211 D16 2.35684 0.00077 0.00000 0.07410 0.07399 2.43082 D17 -1.83531 0.00048 0.00000 0.08137 0.08127 -1.75404 D18 0.16753 0.00040 0.00000 0.09598 0.09614 0.26367 D19 2.57238 0.00118 0.00000 0.14165 0.14121 2.71359 D20 -1.62779 0.00118 0.00000 0.14574 0.14568 -1.48211 D21 0.40872 0.00153 0.00000 0.12286 0.12327 0.53198 D22 -0.57782 0.00092 0.00000 0.04958 0.04964 -0.52818 D23 1.50519 0.00093 0.00000 0.05367 0.05411 1.55930 D24 -2.74149 0.00127 0.00000 0.03078 0.03170 -2.70979 D25 0.61170 -0.00049 0.00000 0.09754 0.09758 0.70928 D26 2.69472 -0.00049 0.00000 0.10164 0.10205 2.79677 D27 -1.55196 -0.00014 0.00000 0.07875 0.07964 -1.47232 D28 2.99587 0.00147 0.00000 -0.01675 -0.01618 2.97970 D29 -1.01815 0.00099 0.00000 -0.06396 -0.06352 -1.08167 D30 0.84230 0.00244 0.00000 -0.04874 -0.04850 0.79380 D31 -1.08756 -0.00031 0.00000 -0.01878 -0.01893 -1.10649 D32 1.18160 -0.00079 0.00000 -0.06599 -0.06628 1.11532 D33 3.04206 0.00066 0.00000 -0.05077 -0.05126 2.99079 D34 0.96372 0.00019 0.00000 -0.01451 -0.01461 0.94911 D35 -3.05031 -0.00029 0.00000 -0.06172 -0.06195 -3.11226 D36 -1.18985 0.00116 0.00000 -0.04650 -0.04694 -1.23679 D37 0.74407 0.00040 0.00000 -0.06150 -0.06143 0.68265 D38 -1.26296 0.00000 0.00000 -0.07271 -0.07276 -1.33573 D39 2.90061 0.00037 0.00000 -0.07453 -0.07488 2.82573 D40 -2.24092 -0.00002 0.00000 -0.05738 -0.05659 -2.29751 D41 2.03523 -0.00042 0.00000 -0.06858 -0.06793 1.96730 D42 -0.08438 -0.00004 0.00000 -0.07041 -0.07005 -0.15443 D43 -1.32943 0.00117 0.00000 0.00014 0.00050 -1.32893 D44 2.94672 0.00077 0.00000 -0.01106 -0.01084 2.93588 D45 0.82711 0.00114 0.00000 -0.01288 -0.01296 0.81415 D46 -1.12222 -0.00013 0.00000 0.11453 0.11487 -1.00735 D47 3.02783 -0.00041 0.00000 0.10104 0.10237 3.13020 D48 0.89491 -0.00042 0.00000 0.11474 0.11503 1.00994 D49 1.86416 0.00048 0.00000 0.10924 0.10884 1.97300 D50 -0.26898 0.00021 0.00000 0.09575 0.09634 -0.17264 D51 -2.40189 0.00019 0.00000 0.10944 0.10900 -2.29290 D52 0.74052 0.00158 0.00000 0.14426 0.14209 0.88261 D53 -1.39262 0.00130 0.00000 0.13077 0.12959 -1.26303 D54 2.75765 0.00129 0.00000 0.14446 0.14224 2.89990 D55 1.23891 -0.00142 0.00000 -0.09274 -0.09322 1.14569 D56 -2.78329 -0.00096 0.00000 -0.08082 -0.08047 -2.86376 D57 -0.65904 -0.00094 0.00000 -0.06509 -0.06530 -0.72434 D58 -0.87420 -0.00089 0.00000 -0.14249 -0.14066 -1.01486 D59 1.38677 -0.00043 0.00000 -0.13057 -0.12790 1.25887 D60 -2.77216 -0.00041 0.00000 -0.11484 -0.11273 -2.88489 D61 -2.83573 -0.00134 0.00000 -0.17046 -0.17083 -3.00656 D62 -0.57475 -0.00088 0.00000 -0.15853 -0.15807 -0.73282 D63 1.54950 -0.00085 0.00000 -0.14280 -0.14290 1.40660 D64 0.50593 -0.00049 0.00000 -0.13966 -0.14084 0.36509 D65 2.68675 -0.00045 0.00000 -0.13841 -0.13966 2.54709 D66 -1.56268 -0.00058 0.00000 -0.14582 -0.14629 -1.70898 D67 -1.64942 -0.00040 0.00000 -0.16649 -0.16659 -1.81601 D68 0.53139 -0.00036 0.00000 -0.16524 -0.16541 0.36599 D69 2.56515 -0.00049 0.00000 -0.17266 -0.17204 2.39311 D70 2.62597 -0.00030 0.00000 -0.16797 -0.16848 2.45749 D71 -1.47640 -0.00026 0.00000 -0.16672 -0.16730 -1.64370 D72 0.55736 -0.00039 0.00000 -0.17413 -0.17393 0.38342 D73 -0.08198 0.00020 0.00000 0.07134 0.07334 -0.00863 D74 -1.64256 0.00169 0.00000 -0.00865 -0.00721 -1.64977 D75 1.55472 0.00315 0.00000 0.01262 0.01401 1.56873 D76 1.59531 -0.00188 0.00000 0.03139 0.03295 1.62827 D77 0.03473 -0.00039 0.00000 -0.04860 -0.04760 -0.01287 D78 -3.05118 0.00107 0.00000 -0.02734 -0.02638 -3.07756 D79 -1.65498 -0.00254 0.00000 0.09461 0.09545 -1.55953 D80 3.06762 -0.00105 0.00000 0.01462 0.01490 3.08252 D81 -0.01828 0.00041 0.00000 0.03588 0.03611 0.01783 D82 -1.82558 -0.00135 0.00000 -0.04240 -0.04129 -1.86687 D83 1.29590 0.00019 0.00000 -0.06004 -0.05972 1.23618 D84 3.07316 -0.00124 0.00000 -0.00630 -0.00436 3.06881 D85 -0.08855 0.00031 0.00000 -0.02394 -0.02278 -0.11133 D86 0.03008 -0.00068 0.00000 -0.05865 -0.05888 -0.02881 D87 -3.13163 0.00086 0.00000 -0.07629 -0.07731 3.07425 D88 1.76709 0.00083 0.00000 0.00377 0.00309 1.77018 D89 -1.35591 -0.00033 0.00000 -0.00713 -0.00813 -1.36405 D90 0.00083 -0.00001 0.00000 -0.00239 -0.00180 -0.00096 D91 -3.12217 -0.00117 0.00000 -0.01329 -0.01302 -3.13519 D92 -3.09082 0.00128 0.00000 0.01672 0.01745 -3.07337 D93 0.06936 0.00012 0.00000 0.00582 0.00623 0.07559 D94 0.01813 -0.00044 0.00000 -0.03469 -0.03524 -0.01711 D95 -3.13822 0.00050 0.00000 -0.02580 -0.02624 3.11872 D96 -0.02916 0.00068 0.00000 0.05657 0.05680 0.02764 D97 3.12835 -0.00053 0.00000 0.07027 0.07087 -3.08397 Item Value Threshold Converged? Maximum Force 0.003732 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.313092 0.001800 NO RMS Displacement 0.076997 0.001200 NO Predicted change in Energy=-2.052444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544744 -0.751908 -0.724742 2 6 0 1.421868 -1.274051 0.015729 3 6 0 1.530931 1.389684 0.056688 4 6 0 2.497723 0.832340 -0.852039 5 1 0 3.502392 -0.955592 -0.171387 6 1 0 2.635574 -1.154334 -1.772166 7 1 0 3.542605 1.159857 -0.598635 8 1 0 2.289291 1.118587 -1.914905 9 6 0 1.051833 -0.702504 1.291708 10 1 0 -0.030692 -0.886005 1.515494 11 1 0 1.653155 -1.156848 2.128606 12 6 0 1.395904 0.829933 1.380830 13 1 0 0.624031 1.349928 1.999868 14 1 0 2.378547 0.877676 1.926994 15 1 0 0.802228 2.126907 -0.302035 16 1 0 0.902179 -2.170843 -0.345136 17 6 0 -0.643185 -0.671711 -1.368324 18 1 0 -1.145617 -1.324021 -0.654746 19 6 0 -0.685171 0.688340 -1.426515 20 1 0 -1.218620 1.403789 -0.803795 21 6 0 0.090115 1.107998 -2.629112 22 6 0 0.174376 -1.166519 -2.507453 23 8 0 0.583906 -0.044890 -3.266084 24 8 0 0.379013 2.172984 -3.148369 25 8 0 0.573634 -2.252461 -2.889296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442838 0.000000 3 C 2.494968 2.666281 0.000000 4 C 1.590049 2.519398 1.439134 0.000000 5 H 1.124623 2.113057 3.072294 2.160867 0.000000 6 H 1.125741 2.164251 3.322193 2.193743 1.831219 7 H 2.160203 3.286165 2.128169 1.123948 2.158537 8 H 2.231702 3.194446 2.129738 1.120297 2.968785 9 C 2.509441 1.446276 2.476299 3.006991 2.865299 10 H 3.416066 2.123630 3.121784 3.866627 3.915749 11 H 3.016703 2.128728 3.285210 3.681631 2.958065 12 C 2.873236 2.508172 1.443920 2.489923 3.167770 13 H 3.940856 3.385058 2.144760 3.451376 4.279571 14 H 3.116869 3.032837 2.116282 2.781958 3.004514 15 H 3.391551 3.471519 1.096899 2.202978 4.099970 16 H 2.203519 1.097513 3.637875 3.438287 2.875436 17 C 3.253232 2.557901 3.317648 3.520514 4.324240 18 H 3.735100 2.654055 3.877401 4.238247 4.687575 19 C 3.605434 3.220351 2.757332 3.237526 4.670497 20 H 4.337763 3.848977 2.881087 3.760331 5.315503 21 C 3.620922 3.800382 3.060853 3.005087 4.684276 22 C 2.994763 2.816779 3.866424 3.483357 4.071533 23 O 3.286819 3.603236 3.741079 3.203098 4.350182 24 O 4.372568 4.793862 3.494691 3.399910 5.329719 25 O 3.289715 3.180559 4.781261 4.167556 4.200776 6 7 8 9 10 6 H 0.000000 7 H 2.748701 0.000000 8 H 2.303574 1.817984 0.000000 9 C 3.478463 3.639469 3.889735 0.000000 10 H 4.241424 4.628557 4.600907 1.120541 0.000000 11 H 4.022583 4.046602 4.683188 1.126240 1.812347 12 C 3.926255 2.938615 3.426854 1.573116 2.235565 13 H 4.954379 3.912342 4.260523 2.212913 2.379637 14 H 4.228347 2.795257 3.850480 2.158872 3.014022 15 H 4.035961 2.921099 2.414418 3.256975 3.615910 16 H 2.464623 4.257895 3.899821 2.204012 2.446017 17 C 3.338603 4.633346 3.478984 3.154331 2.955922 18 H 3.946495 5.305867 4.399196 3.000625 2.478882 19 C 3.813433 4.333798 3.044842 3.512886 3.400341 20 H 4.726155 4.771882 3.690711 3.739326 3.468923 21 C 3.511675 4.005647 2.312267 4.424437 4.600913 22 C 2.568714 4.516700 3.169494 3.926686 4.037925 23 O 2.769837 4.161802 2.467327 4.628701 4.893740 24 O 4.249358 4.187587 2.506462 5.332485 5.592574 25 O 2.589490 5.070091 3.906005 4.484621 4.651299 11 12 13 14 15 11 H 0.000000 12 C 2.138375 0.000000 13 H 2.712858 1.117761 0.000000 14 H 2.169362 1.125238 1.818422 0.000000 15 H 4.173145 2.206043 2.436023 3.002321 0.000000 16 H 2.776967 3.496767 4.239367 4.078689 4.299128 17 C 4.211538 3.737736 4.127660 4.731869 3.325426 18 H 3.950711 3.904154 4.162767 4.892094 3.978368 19 C 4.638036 3.497443 3.727171 4.546233 2.355055 20 H 4.837658 3.455088 3.355412 4.546825 2.204199 21 C 5.496226 4.226350 4.665945 5.103731 2.638289 22 C 4.866202 4.538358 5.181760 5.357371 4.013069 23 O 5.610920 4.797756 5.447694 5.571349 3.681026 24 O 6.368492 4.832339 5.219367 5.606717 2.877994 25 O 5.248340 5.330221 6.073192 6.020973 5.091663 16 17 18 19 20 16 H 0.000000 17 C 2.383791 0.000000 18 H 2.237506 1.089559 0.000000 19 C 3.444414 1.361943 2.203913 0.000000 20 H 4.181644 2.226548 2.732854 1.088216 0.000000 21 C 4.077596 2.301017 3.367472 1.491114 2.265405 22 C 2.492785 1.486894 2.280287 2.312521 3.383692 23 O 3.626694 2.345239 3.383269 2.352063 3.377963 24 O 5.196215 3.507953 4.557597 2.510266 2.939578 25 O 2.566584 2.508540 2.968339 3.517475 4.574893 21 22 23 24 25 21 C 0.000000 22 C 2.279327 0.000000 23 O 1.406668 1.414669 0.000000 24 O 1.219543 3.406601 2.230427 0.000000 25 O 3.405021 1.218392 2.239518 4.437292 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030110 0.757213 1.390226 2 6 0 1.314647 1.287910 0.079051 3 6 0 1.398296 -1.376115 0.149977 4 6 0 0.898059 -0.827326 1.382738 5 1 0 1.891096 0.958696 2.085125 6 1 0 0.084989 1.154680 1.855050 7 1 0 1.511953 -1.158743 2.263962 8 1 0 -0.167797 -1.117152 1.569863 9 6 0 2.372650 0.723647 -0.729621 10 1 0 2.190596 0.913288 -1.818889 11 1 0 3.369035 1.178713 -0.467802 12 6 0 2.583368 -0.810021 -0.450060 13 1 0 2.883609 -1.323642 -1.396337 14 1 0 3.447238 -0.860109 0.269231 15 1 0 0.802629 -2.111383 -0.404775 16 1 0 0.788602 2.185613 -0.270148 17 6 0 -0.719563 0.689495 -1.351594 18 1 0 -0.236674 1.347272 -2.073596 19 6 0 -0.785856 -0.670578 -1.377956 20 1 0 -0.395756 -1.380774 -2.104356 21 6 0 -1.627004 -1.099121 -0.223729 22 6 0 -1.488369 1.175470 -0.175320 23 8 0 -2.045703 0.048634 0.473453 24 8 0 -2.004701 -2.167706 0.226556 25 8 0 -1.703040 2.257833 0.341292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1729641 0.7849360 0.6317513 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.4995740798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 0.020790 0.003264 0.014491 Ang= 2.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.241368790705E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001483972 0.005284934 0.000329636 2 6 0.000685112 -0.006619621 -0.004681324 3 6 -0.006697526 0.002589883 -0.001888682 4 6 0.002565821 -0.003990036 0.005164996 5 1 0.000356317 0.000252778 -0.000386716 6 1 -0.001602330 -0.003423506 0.004998303 7 1 -0.000042683 0.000155913 -0.000130810 8 1 0.003521362 0.001047084 0.000175049 9 6 0.003300121 0.001821021 0.001117359 10 1 -0.000042052 -0.000010548 0.000320329 11 1 -0.000132568 -0.000196347 -0.000073350 12 6 0.000958179 -0.000732595 -0.001301115 13 1 -0.000515142 -0.000424837 -0.000477973 14 1 -0.000107594 0.000808970 0.000407029 15 1 0.002112724 0.002341588 0.000888574 16 1 -0.000725526 0.001148473 -0.000587372 17 6 0.000237484 0.000522837 0.008656735 18 1 -0.000514219 -0.002012959 -0.001536697 19 6 0.002744234 0.001053466 -0.003382579 20 1 -0.000744009 -0.000677348 0.000342121 21 6 -0.004848435 0.001198134 -0.000566933 22 6 -0.000343913 0.004966238 -0.003065749 23 8 0.000908229 -0.005185944 -0.002435575 24 8 -0.001056296 0.002216364 -0.000069317 25 8 -0.001501263 -0.002133939 -0.001815938 ------------------------------------------------------------------- Cartesian Forces: Max 0.008656735 RMS 0.002580783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005448780 RMS 0.001659565 Search for a saddle point. Step number 14 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02338 -0.00098 0.00328 0.00694 0.00869 Eigenvalues --- 0.00936 0.01380 0.01560 0.02240 0.02521 Eigenvalues --- 0.02685 0.02980 0.03111 0.03606 0.03675 Eigenvalues --- 0.03738 0.03792 0.04045 0.04218 0.04333 Eigenvalues --- 0.04691 0.04812 0.05398 0.05623 0.06053 Eigenvalues --- 0.06298 0.06434 0.06820 0.07292 0.07351 Eigenvalues --- 0.07510 0.08931 0.09365 0.09450 0.10325 Eigenvalues --- 0.11880 0.12531 0.13420 0.14674 0.16875 Eigenvalues --- 0.18086 0.22530 0.26441 0.27431 0.28640 Eigenvalues --- 0.31133 0.31635 0.31818 0.31958 0.33338 Eigenvalues --- 0.33736 0.34671 0.35047 0.35383 0.35435 Eigenvalues --- 0.36089 0.37789 0.38750 0.38897 0.41774 Eigenvalues --- 0.43490 0.46374 0.47400 0.54628 0.59048 Eigenvalues --- 0.67745 1.13702 1.20120 1.51948 Eigenvectors required to have negative eigenvalues: R7 R11 D24 D5 D23 1 -0.42148 -0.40397 -0.21921 0.20682 -0.20430 D8 D2 D22 A12 D41 1 0.18150 0.18105 -0.17486 0.16988 -0.16679 RFO step: Lambda0=7.599931411D-05 Lambda=-3.81593276D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.10670319 RMS(Int)= 0.00476786 Iteration 2 RMS(Cart)= 0.00611423 RMS(Int)= 0.00132321 Iteration 3 RMS(Cart)= 0.00001671 RMS(Int)= 0.00132315 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00132315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72657 -0.00151 0.00000 -0.00058 -0.00097 2.72560 R2 3.00476 0.00067 0.00000 -0.01908 -0.01825 2.98651 R3 2.12523 0.00007 0.00000 0.00363 0.00363 2.12886 R4 2.12734 -0.00356 0.00000 -0.01742 -0.01742 2.10993 R5 2.73307 0.00059 0.00000 0.00359 0.00327 2.73634 R6 2.07400 -0.00040 0.00000 -0.00934 -0.00934 2.06466 R7 4.83373 0.00297 0.00000 -0.03568 -0.03560 4.79814 R8 2.71957 0.00250 0.00000 0.01042 0.01167 2.73124 R9 2.72861 -0.00105 0.00000 -0.00755 -0.00755 2.72106 R10 2.07284 -0.00012 0.00000 -0.00404 -0.00404 2.06880 R11 5.21060 0.00411 0.00000 -0.10739 -0.10764 5.10296 R12 2.12395 -0.00002 0.00000 0.00180 0.00180 2.12575 R13 2.11705 -0.00055 0.00000 -0.00026 -0.00026 2.11679 R14 2.11751 0.00011 0.00000 0.00001 0.00001 2.11752 R15 2.12828 -0.00005 0.00000 -0.00220 -0.00220 2.12609 R16 2.97276 -0.00111 0.00000 0.00910 0.00858 2.98134 R17 2.11226 -0.00011 0.00000 0.00119 0.00119 2.11345 R18 2.12639 0.00014 0.00000 0.00008 0.00008 2.12647 R19 2.05897 0.00044 0.00000 -0.00160 -0.00160 2.05737 R20 2.57370 0.00293 0.00000 -0.00528 -0.00559 2.56811 R21 2.80982 0.00283 0.00000 0.01802 0.01828 2.82810 R22 2.05643 0.00012 0.00000 0.00051 0.00051 2.05694 R23 2.81780 -0.00022 0.00000 -0.00538 -0.00548 2.81232 R24 2.65822 0.00357 0.00000 0.01321 0.01285 2.67107 R25 2.30460 0.00171 0.00000 0.00007 0.00007 2.30467 R26 2.67334 -0.00170 0.00000 -0.01525 -0.01536 2.65798 R27 2.30243 0.00198 0.00000 0.00476 0.00476 2.30719 A1 1.95912 0.00124 0.00000 0.00873 0.00618 1.96530 A2 1.92265 -0.00031 0.00000 0.00052 0.00106 1.92371 A3 1.99427 -0.00290 0.00000 -0.09309 -0.09356 1.90071 A4 1.81834 0.00009 0.00000 -0.01569 -0.01458 1.80376 A5 1.85883 0.00210 0.00000 0.10635 0.10809 1.96692 A6 1.90113 0.00010 0.00000 0.00248 -0.00027 1.90086 A7 2.10468 -0.00272 0.00000 -0.05249 -0.05213 2.05254 A8 2.08917 0.00222 0.00000 0.02975 0.02935 2.11852 A9 1.83940 0.00424 0.00000 -0.00611 -0.00603 1.83337 A10 2.08500 0.00041 0.00000 0.02397 0.02402 2.10902 A11 1.74951 -0.00236 0.00000 0.06045 0.05940 1.80891 A12 1.19418 -0.00019 0.00000 -0.05228 -0.05054 1.14364 A13 2.08489 -0.00328 0.00000 -0.03570 -0.03515 2.04975 A14 2.09448 0.00352 0.00000 0.00423 0.00204 2.09652 A15 1.67273 0.00398 0.00000 0.04485 0.04339 1.71612 A16 2.09246 -0.00004 0.00000 0.03663 0.03771 2.13017 A17 1.89603 -0.00209 0.00000 -0.03706 -0.03742 1.85861 A18 1.00167 0.00080 0.00000 0.03447 0.03709 1.03876 A19 1.93390 0.00011 0.00000 0.01475 0.01445 1.94835 A20 1.81810 0.00065 0.00000 0.00277 0.00385 1.82195 A21 1.91350 -0.00048 0.00000 0.02102 0.02015 1.93365 A22 1.94907 0.00033 0.00000 0.00295 0.00240 1.95147 A23 1.95533 0.00040 0.00000 -0.01520 -0.01495 1.94038 A24 1.88852 -0.00104 0.00000 -0.02530 -0.02547 1.86305 A25 1.93762 -0.00002 0.00000 0.00545 0.00552 1.94314 A26 1.93860 -0.00041 0.00000 -0.00188 -0.00134 1.93725 A27 1.95950 0.00089 0.00000 0.00594 0.00479 1.96429 A28 1.87689 0.00001 0.00000 0.00319 0.00302 1.87991 A29 1.93854 -0.00077 0.00000 -0.02001 -0.02020 1.91833 A30 1.80710 0.00028 0.00000 0.00709 0.00805 1.81515 A31 1.92425 0.00131 0.00000 0.02155 0.01971 1.94395 A32 1.97372 -0.00059 0.00000 -0.00482 -0.00389 1.96983 A33 1.92517 -0.00022 0.00000 -0.00442 -0.00439 1.92078 A34 1.91083 -0.00045 0.00000 -0.01303 -0.01306 1.89777 A35 1.83365 -0.00023 0.00000 0.00090 0.00211 1.83575 A36 1.89072 0.00020 0.00000 -0.00021 -0.00053 1.89019 A37 1.44741 -0.00208 0.00000 0.01263 0.01520 1.46262 A38 1.85789 0.00034 0.00000 -0.02209 -0.02692 1.83097 A39 1.46286 0.00475 0.00000 0.07112 0.07436 1.53722 A40 2.22891 0.00226 0.00000 0.04279 0.04333 2.27224 A41 2.16044 -0.00044 0.00000 -0.02255 -0.02449 2.13595 A42 1.89287 -0.00195 0.00000 -0.02344 -0.02453 1.86834 A43 1.77853 -0.00042 0.00000 0.04055 0.03573 1.81426 A44 1.48965 -0.00190 0.00000 0.03887 0.04214 1.53179 A45 1.51513 0.00494 0.00000 -0.11339 -0.11144 1.40370 A46 2.27470 0.00013 0.00000 -0.01421 -0.01559 2.25911 A47 1.87494 0.00033 0.00000 0.01630 0.01685 1.89179 A48 2.13100 -0.00062 0.00000 -0.00067 -0.00001 2.13099 A49 1.89342 0.00075 0.00000 -0.00020 -0.00064 1.89279 A50 2.36362 -0.00217 0.00000 -0.00546 -0.00525 2.35837 A51 2.02613 0.00142 0.00000 0.00561 0.00578 2.03191 A52 1.88196 0.00220 0.00000 0.02144 0.02141 1.90336 A53 2.37012 -0.00135 0.00000 -0.02129 -0.02145 2.34867 A54 2.03056 -0.00079 0.00000 0.00074 0.00056 2.03112 A55 1.88112 -0.00131 0.00000 -0.01235 -0.01295 1.86817 D1 -0.85413 -0.00085 0.00000 -0.05979 -0.05979 -0.91393 D2 2.38788 0.00008 0.00000 -0.07533 -0.07640 2.31148 D3 1.10310 -0.00214 0.00000 -0.01523 -0.01704 1.08606 D4 1.16360 -0.00019 0.00000 -0.07362 -0.07346 1.09014 D5 -1.87758 0.00074 0.00000 -0.08915 -0.09006 -1.96764 D6 3.12083 -0.00148 0.00000 -0.02905 -0.03071 3.09012 D7 -2.97302 -0.00242 0.00000 -0.13793 -0.13576 -3.10878 D8 0.26899 -0.00149 0.00000 -0.15347 -0.15236 0.11663 D9 -1.01578 -0.00371 0.00000 -0.09337 -0.09301 -1.10879 D10 0.23605 -0.00049 0.00000 0.01427 0.01472 0.25078 D11 2.33438 0.00034 0.00000 0.02697 0.02749 2.36187 D12 -1.93110 -0.00074 0.00000 0.00870 0.00915 -1.92195 D13 -1.84392 -0.00081 0.00000 0.01870 0.01917 -1.82475 D14 0.25440 0.00002 0.00000 0.03140 0.03194 0.28634 D15 2.27211 -0.00107 0.00000 0.01312 0.01360 2.28572 D16 2.43082 -0.00183 0.00000 -0.02152 -0.02151 2.40932 D17 -1.75404 -0.00101 0.00000 -0.00882 -0.00874 -1.76278 D18 0.26367 -0.00209 0.00000 -0.02709 -0.02708 0.23660 D19 2.71359 0.00130 0.00000 0.06920 0.06799 2.78158 D20 -1.48211 0.00103 0.00000 0.07558 0.07457 -1.40754 D21 0.53198 0.00166 0.00000 0.08691 0.08677 0.61876 D22 -0.52818 0.00048 0.00000 0.08505 0.08483 -0.44335 D23 1.55930 0.00021 0.00000 0.09143 0.09142 1.65072 D24 -2.70979 0.00084 0.00000 0.10276 0.10362 -2.60617 D25 0.70928 -0.00100 0.00000 0.05725 0.05888 0.76816 D26 2.79677 -0.00127 0.00000 0.06363 0.06547 2.86223 D27 -1.47232 -0.00064 0.00000 0.07496 0.07767 -1.39466 D28 2.97970 0.00072 0.00000 -0.17755 -0.17616 2.80353 D29 -1.08167 0.00252 0.00000 -0.13087 -0.12902 -1.21069 D30 0.79380 0.00179 0.00000 -0.13526 -0.13465 0.65915 D31 -1.10649 -0.00164 0.00000 -0.21047 -0.20926 -1.31575 D32 1.11532 0.00016 0.00000 -0.16379 -0.16211 0.95321 D33 2.99079 -0.00057 0.00000 -0.16819 -0.16774 2.82306 D34 0.94911 -0.00037 0.00000 -0.20575 -0.20579 0.74331 D35 -3.11226 0.00144 0.00000 -0.15907 -0.15865 3.01227 D36 -1.23679 0.00071 0.00000 -0.16346 -0.16428 -1.40107 D37 0.68265 0.00139 0.00000 0.00142 0.00224 0.68489 D38 -1.33573 0.00031 0.00000 -0.01301 -0.01322 -1.34895 D39 2.82573 0.00114 0.00000 0.02848 0.02811 2.85384 D40 -2.29751 -0.00002 0.00000 -0.03839 -0.03724 -2.33475 D41 1.96730 -0.00110 0.00000 -0.05281 -0.05270 1.91460 D42 -0.15443 -0.00027 0.00000 -0.01132 -0.01137 -0.16580 D43 -1.32893 0.00248 0.00000 0.02963 0.03231 -1.29661 D44 2.93588 0.00140 0.00000 0.01520 0.01685 2.95274 D45 0.81415 0.00223 0.00000 0.05669 0.05819 0.87234 D46 -1.00735 -0.00087 0.00000 0.02871 0.02798 -0.97937 D47 3.13020 -0.00083 0.00000 0.03302 0.03309 -3.11989 D48 1.00994 -0.00052 0.00000 0.03986 0.03961 1.04956 D49 1.97300 0.00088 0.00000 0.06544 0.06476 2.03776 D50 -0.17264 0.00091 0.00000 0.06975 0.06988 -0.10276 D51 -2.29290 0.00123 0.00000 0.07659 0.07639 -2.21650 D52 0.88261 0.00094 0.00000 0.04014 0.03867 0.92127 D53 -1.26303 0.00097 0.00000 0.04445 0.04378 -1.21925 D54 2.89990 0.00129 0.00000 0.05129 0.05030 2.95020 D55 1.14569 -0.00194 0.00000 -0.16972 -0.17166 0.97403 D56 -2.86376 -0.00223 0.00000 -0.17330 -0.17312 -3.03688 D57 -0.72434 -0.00328 0.00000 -0.16359 -0.16435 -0.88869 D58 -1.01486 0.00054 0.00000 -0.13838 -0.13940 -1.15426 D59 1.25887 0.00025 0.00000 -0.14197 -0.14087 1.11801 D60 -2.88489 -0.00080 0.00000 -0.13225 -0.13209 -3.01698 D61 -3.00656 -0.00062 0.00000 -0.20521 -0.20544 3.07118 D62 -0.73282 -0.00091 0.00000 -0.20880 -0.20691 -0.93973 D63 1.40660 -0.00196 0.00000 -0.19908 -0.19813 1.20846 D64 0.36509 0.00014 0.00000 -0.06075 -0.06147 0.30362 D65 2.54709 -0.00002 0.00000 -0.06109 -0.06207 2.48502 D66 -1.70898 -0.00012 0.00000 -0.06703 -0.06773 -1.77670 D67 -1.81601 0.00009 0.00000 -0.05704 -0.05686 -1.87287 D68 0.36599 -0.00007 0.00000 -0.05739 -0.05746 0.30852 D69 2.39311 -0.00018 0.00000 -0.06333 -0.06312 2.32998 D70 2.45749 0.00027 0.00000 -0.05562 -0.05560 2.40189 D71 -1.64370 0.00011 0.00000 -0.05597 -0.05620 -1.69989 D72 0.38342 0.00001 0.00000 -0.06191 -0.06186 0.32157 D73 -0.00863 -0.00071 0.00000 0.13662 0.13817 0.12954 D74 -1.64977 0.00217 0.00000 0.05330 0.05564 -1.59413 D75 1.56873 0.00451 0.00000 0.03161 0.03344 1.60217 D76 1.62827 -0.00238 0.00000 0.15049 0.15078 1.77904 D77 -0.01287 0.00049 0.00000 0.06716 0.06824 0.05537 D78 -3.07756 0.00283 0.00000 0.04547 0.04604 -3.03152 D79 -1.55953 -0.00545 0.00000 0.07289 0.07297 -1.48656 D80 3.08252 -0.00257 0.00000 -0.01043 -0.00957 3.07295 D81 0.01783 -0.00023 0.00000 -0.03212 -0.03177 -0.01394 D82 -1.86687 -0.00148 0.00000 0.05367 0.05789 -1.80898 D83 1.23618 0.00050 0.00000 0.08517 0.08787 1.32405 D84 3.06881 -0.00241 0.00000 -0.01837 -0.01562 3.05319 D85 -0.11133 -0.00043 0.00000 0.01313 0.01436 -0.09696 D86 -0.02881 0.00042 0.00000 0.05336 0.05252 0.02372 D87 3.07425 0.00240 0.00000 0.08486 0.08251 -3.12643 D88 1.77018 0.00098 0.00000 0.00732 0.00353 1.77371 D89 -1.36405 -0.00010 0.00000 0.01819 0.01456 -1.34949 D90 -0.00096 -0.00010 0.00000 -0.00026 0.00094 -0.00003 D91 -3.13519 -0.00118 0.00000 0.01061 0.01197 -3.12322 D92 -3.07337 0.00197 0.00000 -0.01896 -0.01839 -3.09175 D93 0.07559 0.00089 0.00000 -0.00809 -0.00735 0.06824 D94 -0.01711 0.00037 0.00000 0.03375 0.03198 0.01487 D95 3.11872 0.00120 0.00000 0.02520 0.02325 -3.14121 D96 0.02764 -0.00048 0.00000 -0.05236 -0.05103 -0.02339 D97 -3.08397 -0.00198 0.00000 -0.07619 -0.07420 3.12501 Item Value Threshold Converged? Maximum Force 0.005449 0.000450 NO RMS Force 0.001660 0.000300 NO Maximum Displacement 0.472115 0.001800 NO RMS Displacement 0.107364 0.001200 NO Predicted change in Energy=-3.535098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.531296 -0.814095 -0.673963 2 6 0 1.385137 -1.296838 0.056504 3 6 0 1.519323 1.386598 -0.038753 4 6 0 2.497871 0.750891 -0.891534 5 1 0 3.471036 -0.973163 -0.073388 6 1 0 2.614188 -1.380628 -1.632502 7 1 0 3.543669 1.088872 -0.651796 8 1 0 2.317603 0.998763 -1.968946 9 6 0 1.076119 -0.657863 1.318624 10 1 0 0.008379 -0.829731 1.611907 11 1 0 1.726681 -1.059761 2.143878 12 6 0 1.387586 0.888691 1.305908 13 1 0 0.595291 1.419484 1.890140 14 1 0 2.363846 0.997192 1.854903 15 1 0 0.834005 2.134067 -0.451218 16 1 0 0.816071 -2.164251 -0.286238 17 6 0 -0.613088 -0.733309 -1.405130 18 1 0 -1.114975 -1.492385 -0.807460 19 6 0 -0.707469 0.621676 -1.360982 20 1 0 -1.276546 1.253383 -0.681347 21 6 0 0.073565 1.184000 -2.496132 22 6 0 0.225428 -1.076136 -2.596379 23 8 0 0.640446 0.112625 -3.223248 24 8 0 0.326907 2.307060 -2.898536 25 8 0 0.608392 -2.118806 -3.103135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442326 0.000000 3 C 2.504123 2.688477 0.000000 4 C 1.580391 2.515978 1.445307 0.000000 5 H 1.126545 2.114855 3.062492 2.142143 0.000000 6 H 1.116525 2.090533 3.375841 2.259632 1.825117 7 H 2.155614 3.294322 2.135986 1.124900 2.142853 8 H 2.238102 3.200269 2.124455 1.120157 2.968508 9 C 2.472317 1.448008 2.493737 2.981739 2.787964 10 H 3.404491 2.129068 3.149563 3.868223 3.853672 11 H 2.940746 2.128377 3.285049 3.617585 2.822507 12 C 2.850867 2.517450 1.439923 2.465862 3.116043 13 H 3.913006 3.371125 2.139052 3.435773 4.224940 14 H 3.115119 3.074847 2.109689 2.760714 2.970939 15 H 3.409117 3.511786 1.094760 2.208055 4.092869 16 H 2.217036 1.092572 3.628270 3.419486 2.917676 17 C 3.229286 2.539064 3.302752 3.484924 4.302458 18 H 3.711225 2.652401 3.977308 4.253470 4.673323 19 C 3.608744 3.173163 2.700370 3.242110 4.654172 20 H 4.332918 3.759335 2.871856 3.813515 5.278888 21 C 3.654193 3.793511 2.858316 2.939315 4.697431 22 C 3.013533 2.903692 3.778978 3.377650 4.112184 23 O 3.306505 3.646632 3.540684 3.048655 4.371818 24 O 4.421501 4.779142 3.232255 3.341078 5.350409 25 O 3.361652 3.355932 4.744269 4.086131 4.322799 6 7 8 9 10 6 H 0.000000 7 H 2.814986 0.000000 8 H 2.421293 1.801732 0.000000 9 C 3.405465 3.608662 3.885075 0.000000 10 H 4.197609 4.615589 4.636638 1.120545 0.000000 11 H 3.892515 3.966593 4.637028 1.125077 1.813413 12 C 3.910066 2.919139 3.406129 1.577658 2.224595 13 H 4.932097 3.906875 4.246870 2.207532 2.341121 14 H 4.228320 2.771990 3.824128 2.164497 2.990806 15 H 4.113097 2.911176 2.406964 3.314488 3.704354 16 H 2.379016 4.261013 3.884683 2.216396 2.456881 17 C 3.299399 4.600705 3.450639 3.205924 3.081888 18 H 3.820974 5.328234 4.397437 3.165051 2.748522 19 C 3.887975 4.335134 3.108516 3.463913 3.384833 20 H 4.793800 4.823111 3.826309 3.631497 3.354013 21 C 3.711865 3.930934 2.312562 4.353152 4.575516 22 C 2.593829 4.413546 3.012653 4.028136 4.221078 23 O 2.942097 3.999265 2.274064 4.627317 4.966515 24 O 4.520347 4.108453 2.557079 5.209273 5.503182 25 O 2.594395 4.991403 3.731893 4.680285 4.924769 11 12 13 14 15 11 H 0.000000 12 C 2.147939 0.000000 13 H 2.736984 1.118391 0.000000 14 H 2.172681 1.125278 1.818614 0.000000 15 H 4.210930 2.223714 2.459587 2.991837 0.000000 16 H 2.820385 3.490274 4.198634 4.120050 4.301521 17 C 4.263397 3.739427 4.117464 4.741792 3.350504 18 H 4.119778 4.049526 4.322157 5.038687 4.132382 19 C 4.586542 3.401891 3.592141 4.462724 2.343318 20 H 4.727779 3.343618 3.184950 4.444170 2.298475 21 C 5.412665 4.033530 4.423463 4.920547 2.379615 22 C 4.972331 4.520952 5.147210 5.355879 3.908643 23 O 5.600039 4.655508 5.277940 5.435088 3.436255 24 O 6.222604 4.562254 4.877627 5.334797 2.505283 25 O 5.468390 5.393685 6.119842 6.113362 5.017021 16 17 18 19 20 16 H 0.000000 17 C 2.311280 0.000000 18 H 2.109980 1.088713 0.000000 19 C 3.352259 1.358986 2.222994 0.000000 20 H 4.026832 2.216074 2.753407 1.088488 0.000000 21 C 4.079919 2.310379 3.380425 1.488216 2.262975 22 C 2.620994 1.496568 2.273802 2.297623 3.368966 23 O 3.720355 2.364848 3.390220 2.354579 3.381930 24 O 5.201539 3.515351 4.570274 2.504900 2.932102 25 O 2.824908 2.508951 2.938115 3.503831 4.559573 21 22 23 24 25 21 C 0.000000 22 C 2.267450 0.000000 23 O 1.413470 1.406541 0.000000 24 O 1.219580 3.398178 2.240377 0.000000 25 O 3.400445 1.220911 2.234892 4.439526 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065286 0.928595 1.307593 2 6 0 1.331621 1.342303 -0.048215 3 6 0 1.301820 -1.329313 0.250931 4 6 0 0.856526 -0.632645 1.436376 5 1 0 1.963563 1.125425 1.958331 6 1 0 0.198800 1.512951 1.700478 7 1 0 1.458428 -0.921437 2.341756 8 1 0 -0.212447 -0.872959 1.669397 9 6 0 2.400067 0.669711 -0.757277 10 1 0 2.288109 0.783484 -1.866395 11 1 0 3.402726 1.091178 -0.469463 12 6 0 2.506627 -0.858949 -0.381981 13 1 0 2.768137 -1.437477 -1.302697 14 1 0 3.371020 -0.926718 0.335294 15 1 0 0.673052 -2.103842 -0.199907 16 1 0 0.803357 2.185217 -0.500042 17 6 0 -0.749730 0.701570 -1.353697 18 1 0 -0.376152 1.425480 -2.075978 19 6 0 -0.737169 -0.656952 -1.386889 20 1 0 -0.305813 -1.326522 -2.128788 21 6 0 -1.512268 -1.162307 -0.221288 22 6 0 -1.560044 1.103852 -0.161525 23 8 0 -1.990455 -0.053064 0.512752 24 8 0 -1.791838 -2.265086 0.218136 25 8 0 -1.898857 2.171903 0.323343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1700426 0.8019023 0.6415006 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 487.8561131643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999704 0.019271 0.000148 -0.014867 Ang= 2.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.174775782597E-02 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000511531 -0.003527062 0.003547691 2 6 0.000030834 0.002699175 0.005825716 3 6 -0.001087816 -0.005332377 -0.004378721 4 6 0.002686767 -0.000292256 -0.001067094 5 1 0.000089584 -0.000945685 -0.000833755 6 1 0.004012081 0.004898758 -0.005574277 7 1 -0.000383568 -0.000140399 0.001387074 8 1 0.004047740 -0.000966622 -0.000988583 9 6 -0.002813940 0.001258014 0.000061073 10 1 0.000086846 -0.000569732 0.000313119 11 1 0.000262916 0.000112868 -0.000231976 12 6 -0.002596934 -0.000057891 0.003754482 13 1 -0.000199946 0.000053131 0.000018779 14 1 -0.000131585 0.000010923 0.000488872 15 1 0.002089515 0.004007664 0.004072949 16 1 0.000559385 -0.001405693 -0.000280378 17 6 0.004831461 -0.002946473 -0.004171847 18 1 -0.000982073 0.000532869 0.000085500 19 6 0.001037686 0.006809698 0.003491721 20 1 -0.000636767 0.000355746 0.000073064 21 6 -0.004303969 -0.000795936 -0.003075648 22 6 -0.000434645 -0.007007004 -0.000438493 23 8 -0.004668478 0.001134199 -0.001072702 24 8 -0.001018113 0.001270009 -0.001748268 25 8 -0.000988512 0.000844074 0.000741704 ------------------------------------------------------------------- Cartesian Forces: Max 0.007007004 RMS 0.002604183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007935968 RMS 0.002221879 Search for a saddle point. Step number 15 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02346 0.00093 0.00327 0.00688 0.00869 Eigenvalues --- 0.00937 0.01379 0.01705 0.02331 0.02562 Eigenvalues --- 0.02683 0.03007 0.03146 0.03607 0.03674 Eigenvalues --- 0.03749 0.03794 0.04049 0.04249 0.04376 Eigenvalues --- 0.04709 0.04953 0.05405 0.05650 0.06052 Eigenvalues --- 0.06336 0.06448 0.06826 0.07298 0.07345 Eigenvalues --- 0.07508 0.08952 0.09403 0.09480 0.10327 Eigenvalues --- 0.11910 0.12573 0.13480 0.14710 0.16890 Eigenvalues --- 0.18086 0.22561 0.26429 0.27386 0.28658 Eigenvalues --- 0.31162 0.31638 0.31823 0.31960 0.33339 Eigenvalues --- 0.33735 0.34657 0.35059 0.35386 0.35435 Eigenvalues --- 0.36092 0.37787 0.38736 0.38899 0.41782 Eigenvalues --- 0.43533 0.46431 0.47393 0.54535 0.59093 Eigenvalues --- 0.67700 1.13792 1.20119 1.52506 Eigenvectors required to have negative eigenvalues: R7 R11 D24 D5 D23 1 -0.42322 -0.42105 -0.20488 0.19627 -0.19102 D2 D41 D8 D42 D40 1 0.17290 -0.17269 0.16781 -0.16688 -0.16565 RFO step: Lambda0=3.775527691D-04 Lambda=-3.71013400D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03617529 RMS(Int)= 0.00084627 Iteration 2 RMS(Cart)= 0.00094983 RMS(Int)= 0.00024028 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00024028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72560 0.00586 0.00000 -0.00486 -0.00504 2.72057 R2 2.98651 -0.00048 0.00000 0.01388 0.01396 3.00047 R3 2.12886 -0.00024 0.00000 -0.00131 -0.00131 2.12756 R4 2.10993 0.00260 0.00000 0.00937 0.00937 2.11930 R5 2.73634 0.00052 0.00000 -0.00295 -0.00297 2.73337 R6 2.06466 0.00091 0.00000 0.00311 0.00311 2.06778 R7 4.79814 0.00315 0.00000 0.07471 0.07474 4.87288 R8 2.73124 0.00428 0.00000 -0.01029 -0.01006 2.72118 R9 2.72106 0.00296 0.00000 0.00340 0.00336 2.72442 R10 2.06880 -0.00011 0.00000 0.00083 0.00083 2.06963 R11 5.10296 0.00606 0.00000 0.08760 0.08756 5.19052 R12 2.12575 -0.00010 0.00000 -0.00042 -0.00042 2.12534 R13 2.11679 0.00009 0.00000 0.00387 0.00387 2.12067 R14 2.11752 0.00009 0.00000 0.00031 0.00031 2.11783 R15 2.12609 -0.00006 0.00000 0.00057 0.00057 2.12666 R16 2.98134 -0.00262 0.00000 -0.00002 -0.00006 2.98128 R17 2.11345 0.00018 0.00000 -0.00075 -0.00075 2.11271 R18 2.12647 0.00013 0.00000 0.00030 0.00030 2.12677 R19 2.05737 0.00013 0.00000 0.00143 0.00143 2.05880 R20 2.56811 0.00725 0.00000 -0.00099 -0.00103 2.56708 R21 2.82810 -0.00123 0.00000 -0.00677 -0.00679 2.82131 R22 2.05694 0.00058 0.00000 -0.00092 -0.00092 2.05602 R23 2.81232 0.00023 0.00000 0.00440 0.00442 2.81674 R24 2.67107 0.00015 0.00000 -0.00303 -0.00302 2.66806 R25 2.30467 0.00153 0.00000 -0.00049 -0.00049 2.30418 R26 2.65798 0.00101 0.00000 0.00599 0.00598 2.66396 R27 2.30719 -0.00134 0.00000 -0.00399 -0.00399 2.30320 A1 1.96530 -0.00070 0.00000 -0.00003 -0.00048 1.96482 A2 1.92371 -0.00152 0.00000 -0.00742 -0.00741 1.91630 A3 1.90071 0.00674 0.00000 0.07279 0.07289 1.97359 A4 1.80376 0.00111 0.00000 0.00302 0.00317 1.80693 A5 1.96692 -0.00539 0.00000 -0.07718 -0.07686 1.89006 A6 1.90086 -0.00068 0.00000 0.00470 0.00325 1.90411 A7 2.05254 -0.00017 0.00000 0.03303 0.03247 2.08501 A8 2.11852 0.00184 0.00000 -0.00084 -0.00152 2.11700 A9 1.83337 0.00463 0.00000 -0.01496 -0.01463 1.81873 A10 2.10902 -0.00172 0.00000 -0.02722 -0.02798 2.08104 A11 1.80891 -0.00315 0.00000 -0.02236 -0.02221 1.78670 A12 1.14364 -0.00095 0.00000 -0.03144 -0.03183 1.11181 A13 2.04975 -0.00093 0.00000 0.02283 0.02265 2.07240 A14 2.09652 0.00375 0.00000 0.00326 0.00314 2.09966 A15 1.71612 0.00537 0.00000 -0.02171 -0.02158 1.69454 A16 2.13017 -0.00253 0.00000 -0.02790 -0.02771 2.10247 A17 1.85861 -0.00358 0.00000 0.00449 0.00457 1.86318 A18 1.03876 0.00094 0.00000 -0.00464 -0.00435 1.03441 A19 1.94835 -0.00012 0.00000 -0.00435 -0.00451 1.94384 A20 1.82195 0.00035 0.00000 -0.00948 -0.00931 1.81264 A21 1.93365 -0.00154 0.00000 -0.00162 -0.00171 1.93194 A22 1.95147 -0.00115 0.00000 -0.00164 -0.00175 1.94971 A23 1.94038 0.00282 0.00000 0.00672 0.00684 1.94722 A24 1.86305 -0.00060 0.00000 0.00998 0.00993 1.87299 A25 1.94314 -0.00031 0.00000 -0.00388 -0.00391 1.93923 A26 1.93725 -0.00022 0.00000 0.00297 0.00321 1.94046 A27 1.96429 0.00056 0.00000 -0.00009 -0.00049 1.96380 A28 1.87991 0.00006 0.00000 -0.00252 -0.00256 1.87735 A29 1.91833 0.00054 0.00000 0.00876 0.00904 1.92738 A30 1.81515 -0.00067 0.00000 -0.00527 -0.00528 1.80987 A31 1.94395 0.00038 0.00000 -0.00715 -0.00744 1.93651 A32 1.96983 -0.00020 0.00000 0.00244 0.00266 1.97249 A33 1.92078 0.00017 0.00000 0.00438 0.00427 1.92505 A34 1.89777 0.00061 0.00000 0.00552 0.00563 1.90340 A35 1.83575 -0.00100 0.00000 -0.00573 -0.00564 1.83011 A36 1.89019 -0.00002 0.00000 0.00016 0.00012 1.89030 A37 1.46262 -0.00295 0.00000 0.00783 0.00780 1.47042 A38 1.83097 0.00017 0.00000 -0.00189 -0.00215 1.82882 A39 1.53722 0.00522 0.00000 -0.01619 -0.01591 1.52131 A40 2.27224 0.00034 0.00000 -0.00081 -0.00071 2.27153 A41 2.13595 -0.00166 0.00000 -0.01673 -0.01665 2.11930 A42 1.86834 0.00109 0.00000 0.01811 0.01794 1.88628 A43 1.81426 -0.00194 0.00000 -0.00471 -0.00486 1.80940 A44 1.53179 -0.00188 0.00000 -0.02944 -0.02907 1.50272 A45 1.40370 0.00794 0.00000 0.03944 0.03956 1.44326 A46 2.25911 0.00138 0.00000 0.01417 0.01387 2.27298 A47 1.89179 -0.00186 0.00000 -0.01194 -0.01199 1.87980 A48 2.13099 0.00030 0.00000 -0.00222 -0.00186 2.12912 A49 1.89279 -0.00019 0.00000 0.00116 0.00105 1.89384 A50 2.35837 0.00041 0.00000 0.00469 0.00475 2.36311 A51 2.03191 -0.00020 0.00000 -0.00586 -0.00581 2.02610 A52 1.90336 -0.00151 0.00000 -0.01414 -0.01431 1.88905 A53 2.34867 0.00012 0.00000 0.01012 0.01020 2.35887 A54 2.03112 0.00142 0.00000 0.00403 0.00412 2.03524 A55 1.86817 0.00250 0.00000 0.00776 0.00755 1.87572 D1 -0.91393 -0.00010 0.00000 0.04384 0.04402 -0.86991 D2 2.31148 0.00066 0.00000 -0.02205 -0.02257 2.28891 D3 1.08606 -0.00089 0.00000 0.02314 0.02287 1.10893 D4 1.09014 -0.00010 0.00000 0.04290 0.04301 1.13315 D5 -1.96764 0.00066 0.00000 -0.02299 -0.02359 -1.99122 D6 3.09012 -0.00089 0.00000 0.02220 0.02186 3.11199 D7 -3.10878 0.00230 0.00000 0.08903 0.08972 -3.01905 D8 0.11663 0.00307 0.00000 0.02314 0.02313 0.13976 D9 -1.10879 0.00151 0.00000 0.06834 0.06858 -1.04022 D10 0.25078 -0.00114 0.00000 -0.01021 -0.01007 0.24071 D11 2.36187 -0.00237 0.00000 -0.02036 -0.02019 2.34168 D12 -1.92195 -0.00359 0.00000 -0.01457 -0.01440 -1.93634 D13 -1.82475 0.00035 0.00000 -0.00317 -0.00291 -1.82766 D14 0.28634 -0.00088 0.00000 -0.01332 -0.01303 0.27331 D15 2.28572 -0.00210 0.00000 -0.00753 -0.00724 2.27848 D16 2.40932 0.00310 0.00000 0.02681 0.02652 2.43584 D17 -1.76278 0.00187 0.00000 0.01666 0.01640 -1.74637 D18 0.23660 0.00066 0.00000 0.02245 0.02220 0.25880 D19 2.78158 0.00153 0.00000 -0.04636 -0.04651 2.73507 D20 -1.40754 0.00126 0.00000 -0.05014 -0.05022 -1.45775 D21 0.61876 0.00063 0.00000 -0.05487 -0.05506 0.56370 D22 -0.44335 0.00095 0.00000 0.02047 0.01996 -0.42339 D23 1.65072 0.00068 0.00000 0.01668 0.01626 1.66698 D24 -2.60617 0.00005 0.00000 0.01196 0.01141 -2.59476 D25 0.76816 -0.00194 0.00000 -0.02934 -0.02904 0.73913 D26 2.86223 -0.00221 0.00000 -0.03313 -0.03274 2.82949 D27 -1.39466 -0.00284 0.00000 -0.03785 -0.03759 -1.43224 D28 2.80353 0.00124 0.00000 0.01360 0.01371 2.81724 D29 -1.21069 0.00084 0.00000 0.01462 0.01480 -1.19589 D30 0.65915 0.00338 0.00000 0.02895 0.02907 0.68822 D31 -1.31575 0.00170 0.00000 0.03322 0.03314 -1.28261 D32 0.95321 0.00131 0.00000 0.03424 0.03423 0.98744 D33 2.82306 0.00385 0.00000 0.04857 0.04850 2.87156 D34 0.74331 0.00100 0.00000 0.01091 0.01090 0.75422 D35 3.01227 0.00060 0.00000 0.01193 0.01199 3.02427 D36 -1.40107 0.00314 0.00000 0.02626 0.02627 -1.37480 D37 0.68489 0.00068 0.00000 -0.01113 -0.01103 0.67386 D38 -1.34895 0.00105 0.00000 0.00463 0.00459 -1.34436 D39 2.85384 0.00068 0.00000 -0.01146 -0.01153 2.84231 D40 -2.33475 -0.00170 0.00000 0.00712 0.00735 -2.32740 D41 1.91460 -0.00132 0.00000 0.02288 0.02297 1.93757 D42 -0.16580 -0.00170 0.00000 0.00679 0.00685 -0.15895 D43 -1.29661 0.00191 0.00000 -0.01161 -0.01127 -1.30788 D44 2.95274 0.00229 0.00000 0.00415 0.00435 2.95709 D45 0.87234 0.00191 0.00000 -0.01194 -0.01176 0.86057 D46 -0.97937 -0.00100 0.00000 -0.00132 -0.00131 -0.98068 D47 -3.11989 -0.00193 0.00000 -0.00497 -0.00504 -3.12493 D48 1.04956 -0.00189 0.00000 -0.00996 -0.01008 1.03948 D49 2.03776 0.00190 0.00000 -0.01753 -0.01741 2.02035 D50 -0.10276 0.00097 0.00000 -0.02118 -0.02114 -0.12390 D51 -2.21650 0.00101 0.00000 -0.02617 -0.02618 -2.24268 D52 0.92127 0.00282 0.00000 -0.01387 -0.01378 0.90749 D53 -1.21925 0.00189 0.00000 -0.01753 -0.01751 -1.23676 D54 2.95020 0.00193 0.00000 -0.02251 -0.02255 2.92765 D55 0.97403 -0.00134 0.00000 0.04047 0.04038 1.01441 D56 -3.03688 -0.00076 0.00000 0.04589 0.04606 -2.99082 D57 -0.88869 -0.00127 0.00000 0.04412 0.04397 -0.84472 D58 -1.15426 -0.00139 0.00000 0.02325 0.02334 -1.13093 D59 1.11801 -0.00082 0.00000 0.02867 0.02902 1.14703 D60 -3.01698 -0.00133 0.00000 0.02690 0.02693 -2.99005 D61 3.07118 -0.00030 0.00000 0.05803 0.05803 3.12922 D62 -0.93973 0.00028 0.00000 0.06345 0.06372 -0.87601 D63 1.20846 -0.00023 0.00000 0.06168 0.06162 1.27009 D64 0.30362 -0.00002 0.00000 0.03093 0.03066 0.33429 D65 2.48502 0.00042 0.00000 0.03307 0.03294 2.51796 D66 -1.77670 0.00017 0.00000 0.03291 0.03281 -1.74389 D67 -1.87287 -0.00044 0.00000 0.02944 0.02928 -1.84360 D68 0.30852 0.00001 0.00000 0.03158 0.03155 0.34008 D69 2.32998 -0.00025 0.00000 0.03142 0.03142 2.36140 D70 2.40189 -0.00041 0.00000 0.03117 0.03097 2.43287 D71 -1.69989 0.00004 0.00000 0.03331 0.03325 -1.66664 D72 0.32157 -0.00022 0.00000 0.03315 0.03312 0.35468 D73 0.12954 -0.00006 0.00000 -0.02687 -0.02666 0.10288 D74 -1.59413 0.00365 0.00000 0.01159 0.01187 -1.58225 D75 1.60217 0.00747 0.00000 0.01152 0.01171 1.61388 D76 1.77904 -0.00379 0.00000 -0.01821 -0.01823 1.76081 D77 0.05537 -0.00008 0.00000 0.02025 0.02031 0.07568 D78 -3.03152 0.00375 0.00000 0.02018 0.02014 -3.01138 D79 -1.48656 -0.00607 0.00000 -0.01382 -0.01367 -1.50024 D80 3.07295 -0.00236 0.00000 0.02464 0.02486 3.09782 D81 -0.01394 0.00146 0.00000 0.02457 0.02470 0.01076 D82 -1.80898 -0.00353 0.00000 -0.03061 -0.03021 -1.83919 D83 1.32405 -0.00069 0.00000 -0.02884 -0.02856 1.29549 D84 3.05319 -0.00361 0.00000 -0.03164 -0.03160 3.02158 D85 -0.09696 -0.00076 0.00000 -0.02987 -0.02995 -0.12692 D86 0.02372 -0.00169 0.00000 -0.03673 -0.03677 -0.01305 D87 -3.12643 0.00115 0.00000 -0.03496 -0.03512 3.12163 D88 1.77371 -0.00026 0.00000 0.00304 0.00278 1.77649 D89 -1.34949 -0.00156 0.00000 0.00403 0.00371 -1.34578 D90 -0.00003 -0.00082 0.00000 -0.00523 -0.00504 -0.00506 D91 -3.12322 -0.00211 0.00000 -0.00424 -0.00410 -3.12733 D92 -3.09175 0.00262 0.00000 -0.00594 -0.00582 -3.09757 D93 0.06824 0.00133 0.00000 -0.00495 -0.00488 0.06335 D94 0.01487 -0.00025 0.00000 -0.01788 -0.01807 -0.00320 D95 -3.14121 0.00078 0.00000 -0.01854 -0.01869 3.12328 D96 -0.02339 0.00114 0.00000 0.03307 0.03300 0.00962 D97 3.12501 -0.00112 0.00000 0.03161 0.03165 -3.12653 Item Value Threshold Converged? Maximum Force 0.007936 0.000450 NO RMS Force 0.002222 0.000300 NO Maximum Displacement 0.192359 0.001800 NO RMS Displacement 0.036221 0.001200 NO Predicted change in Energy=-1.855777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537783 -0.802525 -0.685656 2 6 0 1.410878 -1.291635 0.064997 3 6 0 1.542633 1.388838 -0.001000 4 6 0 2.504258 0.773159 -0.878369 5 1 0 3.486884 -0.976803 -0.105671 6 1 0 2.632791 -1.278836 -1.696511 7 1 0 3.554163 1.096401 -0.637290 8 1 0 2.311657 1.037334 -1.951899 9 6 0 1.067494 -0.664678 1.322449 10 1 0 -0.010413 -0.835233 1.577425 11 1 0 1.685846 -1.079932 2.166062 12 6 0 1.400068 0.877403 1.339380 13 1 0 0.617032 1.413230 1.930700 14 1 0 2.376693 0.955932 1.893135 15 1 0 0.843766 2.138867 -0.386361 16 1 0 0.817122 -2.139864 -0.288951 17 6 0 -0.626563 -0.723709 -1.409981 18 1 0 -1.136086 -1.471486 -0.803220 19 6 0 -0.708517 0.631942 -1.380788 20 1 0 -1.252942 1.288658 -0.705460 21 6 0 0.059607 1.157679 -2.544982 22 6 0 0.209053 -1.112083 -2.584665 23 8 0 0.601215 0.064262 -3.255257 24 8 0 0.322014 2.264784 -2.983392 25 8 0 0.604327 -2.165369 -3.053519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439661 0.000000 3 C 2.502230 2.684521 0.000000 4 C 1.587779 2.519682 1.439986 0.000000 5 H 1.125854 2.106668 3.063875 2.150577 0.000000 6 H 1.121484 2.143863 3.343604 2.212818 1.830703 7 H 2.154365 3.284752 2.129938 1.124680 2.141336 8 H 2.244902 3.209886 2.126255 1.122208 2.974300 9 C 2.492637 1.446435 2.488816 2.995875 2.826729 10 H 3.408212 2.125043 3.138450 3.865413 3.883805 11 H 2.989155 2.129530 3.288083 3.656816 2.900887 12 C 2.866587 2.515729 1.441703 2.479619 3.143414 13 H 3.929908 3.380434 2.142147 3.444151 4.253835 14 H 3.125425 3.053923 2.114429 2.780451 2.993862 15 H 3.407500 3.506235 1.095199 2.205553 4.095395 16 H 2.215068 1.094220 3.614004 3.417535 2.917865 17 C 3.247145 2.578617 3.339685 3.510736 4.322700 18 H 3.736128 2.696882 4.000069 4.277404 4.701398 19 C 3.616541 3.206599 2.746704 3.254887 4.670693 20 H 4.329324 3.787804 2.884708 3.796339 5.287534 21 C 3.666176 3.825841 2.953751 2.983584 4.717253 22 C 3.020770 2.915019 3.835150 3.425428 4.111921 23 O 3.332336 3.676696 3.637439 3.126293 4.396680 24 O 4.426918 4.808993 3.339439 3.379091 5.367081 25 O 3.346994 3.337525 4.778146 4.120189 4.290878 6 7 8 9 10 6 H 0.000000 7 H 2.759099 0.000000 8 H 2.352231 1.809836 0.000000 9 C 3.455643 3.622913 3.894373 0.000000 10 H 4.231072 4.619780 4.621108 1.120707 0.000000 11 H 3.981926 4.010713 4.672478 1.125378 1.812088 12 C 3.922448 2.931775 3.418930 1.577627 2.231422 13 H 4.946429 3.914293 4.252955 2.211468 2.360948 14 H 4.236193 2.794497 3.846445 2.160107 3.001036 15 H 4.074039 2.914781 2.412258 3.290889 3.664880 16 H 2.453416 4.252781 3.885050 2.198970 2.422857 17 C 3.318683 4.624751 3.468153 3.215508 3.052323 18 H 3.878082 5.349768 4.415946 3.166256 2.709138 19 C 3.862005 4.351890 3.100316 3.484671 3.375052 20 H 4.761631 4.811431 3.784593 3.648612 3.356540 21 C 3.643869 3.981829 2.331943 4.392476 4.579393 22 C 2.586722 4.456393 3.072675 4.025250 4.177057 23 O 2.891522 4.079089 2.360344 4.658773 4.953584 24 O 4.421876 4.161261 2.555248 5.260966 5.524642 25 O 2.596550 5.017852 3.792868 4.649268 4.857243 11 12 13 14 15 11 H 0.000000 12 C 2.143883 0.000000 13 H 2.722796 1.117997 0.000000 14 H 2.167142 1.125437 1.818499 0.000000 15 H 4.193402 2.208833 2.438591 2.990869 0.000000 16 H 2.811623 3.477813 4.194206 4.096061 4.279922 17 C 4.273431 3.772238 4.156102 4.769834 3.376982 18 H 4.115003 4.066951 4.343884 5.049981 4.138627 19 C 4.609081 3.450463 3.651499 4.510217 2.381027 20 H 4.742608 3.374754 3.234449 4.476344 2.284921 21 C 5.463102 4.118695 4.517494 5.010635 2.497454 22 C 4.975074 4.557927 5.189622 5.387582 3.975434 23 O 5.645910 4.733925 5.358555 5.518454 3.548715 24 O 6.289995 4.666196 4.996046 5.451175 2.651915 25 O 5.439841 5.402705 6.135875 6.111724 5.069271 16 17 18 19 20 16 H 0.000000 17 C 2.312235 0.000000 18 H 2.127492 1.089469 0.000000 19 C 3.347027 1.358439 2.222793 0.000000 20 H 4.026588 2.222234 2.764346 1.088000 0.000000 21 C 4.066607 2.301886 3.372822 1.490557 2.263577 22 C 2.587738 1.492974 2.260999 2.309302 3.381183 23 O 3.701858 2.352313 3.374792 2.356117 3.382086 24 O 5.187106 3.508064 4.564967 2.509284 2.936373 25 O 2.772862 2.508922 2.928200 3.513763 4.570901 21 22 23 24 25 21 C 0.000000 22 C 2.275023 0.000000 23 O 1.411875 1.409706 0.000000 24 O 1.219320 3.402201 2.234761 0.000000 25 O 3.405580 1.218801 2.238741 4.439692 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062547 0.894784 1.326863 2 6 0 1.347237 1.333566 -0.014423 3 6 0 1.356759 -1.339007 0.238392 4 6 0 0.884395 -0.679708 1.428249 5 1 0 1.946720 1.103176 1.991965 6 1 0 0.151584 1.381003 1.764428 7 1 0 1.493897 -0.962215 2.330248 8 1 0 -0.183277 -0.944473 1.650339 9 6 0 2.398746 0.685299 -0.766921 10 1 0 2.242361 0.810934 -1.869528 11 1 0 3.405973 1.119536 -0.515116 12 6 0 2.548827 -0.842314 -0.402526 13 1 0 2.819105 -1.412841 -1.325221 14 1 0 3.420761 -0.885251 0.307752 15 1 0 0.749888 -2.113912 -0.241909 16 1 0 0.794157 2.159609 -0.471667 17 6 0 -0.763292 0.694045 -1.350816 18 1 0 -0.390092 1.416915 -2.075470 19 6 0 -0.754292 -0.663959 -1.384000 20 1 0 -0.317873 -1.346267 -2.110457 21 6 0 -1.554424 -1.151040 -0.224560 22 6 0 -1.556478 1.123093 -0.160965 23 8 0 -2.028168 -0.032279 0.494698 24 8 0 -1.857703 -2.243914 0.223089 25 8 0 -1.858298 2.194347 0.335821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1689921 0.7867334 0.6323184 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.4415119003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004235 -0.001232 0.002541 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.333906855434E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002657905 0.001014649 0.001332306 2 6 -0.001668407 -0.000090078 -0.000145844 3 6 -0.004258083 -0.001617763 -0.001170818 4 6 0.002750134 0.000118729 0.002214414 5 1 0.000493175 -0.000459413 -0.000981504 6 1 -0.000265889 -0.000733568 0.001605019 7 1 -0.000126293 -0.000055722 0.000541884 8 1 0.003357552 -0.001046513 0.000613727 9 6 0.001294689 0.001165324 0.000644926 10 1 0.000077596 -0.000216021 0.000235111 11 1 0.000179875 0.000010400 -0.000134479 12 6 0.000315023 -0.000597766 0.000602472 13 1 -0.000349447 -0.000195262 -0.000319004 14 1 -0.000188092 0.000421660 0.000275583 15 1 0.001146828 0.002499568 0.000909856 16 1 0.001323422 -0.001341586 -0.001448839 17 6 -0.000168906 -0.003901108 0.000541361 18 1 -0.000458579 0.000998551 0.001419077 19 6 0.002027771 0.003221491 -0.001177421 20 1 -0.001012800 -0.000216401 0.000333698 21 6 -0.001947216 -0.000052656 -0.001615361 22 6 -0.001808770 0.001885943 -0.001681150 23 8 -0.001459867 -0.001062618 -0.001577914 24 8 -0.001554773 0.001391644 -0.000512130 25 8 -0.000356850 -0.001141485 -0.000504971 ------------------------------------------------------------------- Cartesian Forces: Max 0.004258083 RMS 0.001404255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005243227 RMS 0.001465979 Search for a saddle point. Step number 16 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02122 -0.00252 0.00330 0.00710 0.00930 Eigenvalues --- 0.00969 0.01379 0.01802 0.02318 0.02593 Eigenvalues --- 0.02685 0.03022 0.03136 0.03606 0.03673 Eigenvalues --- 0.03766 0.03792 0.04039 0.04249 0.04436 Eigenvalues --- 0.04701 0.05140 0.05424 0.05762 0.06054 Eigenvalues --- 0.06409 0.06452 0.06853 0.07301 0.07402 Eigenvalues --- 0.07512 0.09033 0.09413 0.09439 0.10321 Eigenvalues --- 0.11928 0.12577 0.13463 0.14699 0.16939 Eigenvalues --- 0.18148 0.22564 0.26425 0.27399 0.28661 Eigenvalues --- 0.31147 0.31636 0.31822 0.31959 0.33340 Eigenvalues --- 0.33735 0.34664 0.35054 0.35384 0.35437 Eigenvalues --- 0.36091 0.37788 0.38762 0.38897 0.41778 Eigenvalues --- 0.43517 0.46396 0.47402 0.54580 0.59071 Eigenvalues --- 0.67717 1.13777 1.20121 1.52545 Eigenvectors required to have negative eigenvalues: R7 R11 D24 D5 D23 1 -0.42663 -0.42218 -0.20010 0.19094 -0.18777 D41 D8 D40 D42 D2 1 -0.17236 0.17201 -0.16736 -0.16692 0.16646 RFO step: Lambda0=8.033824928D-05 Lambda=-3.65988716D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07135851 RMS(Int)= 0.00203759 Iteration 2 RMS(Cart)= 0.00261565 RMS(Int)= 0.00070853 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00070853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72057 0.00104 0.00000 0.00052 0.00057 2.72114 R2 3.00047 0.00066 0.00000 0.00773 0.00816 3.00863 R3 2.12756 -0.00002 0.00000 -0.00281 -0.00281 2.12475 R4 2.11930 -0.00116 0.00000 -0.00542 -0.00542 2.11388 R5 2.73337 0.00020 0.00000 -0.00105 -0.00088 2.73249 R6 2.06778 0.00079 0.00000 0.00654 0.00654 2.07431 R7 4.87288 0.00388 0.00000 0.07705 0.07735 4.95023 R8 2.72118 0.00318 0.00000 0.00558 0.00587 2.72705 R9 2.72442 -0.00002 0.00000 0.00249 0.00184 2.72627 R10 2.06963 0.00066 0.00000 0.00169 0.00169 2.07131 R11 5.19052 0.00456 0.00000 0.12254 0.12231 5.31283 R12 2.12534 -0.00002 0.00000 -0.00170 -0.00170 2.12364 R13 2.12067 -0.00141 0.00000 -0.00283 -0.00283 2.11784 R14 2.11783 0.00001 0.00000 0.00189 0.00189 2.11972 R15 2.12666 -0.00001 0.00000 -0.00007 -0.00007 2.12659 R16 2.98128 -0.00190 0.00000 -0.00722 -0.00775 2.97354 R17 2.11271 -0.00002 0.00000 -0.00059 -0.00059 2.11212 R18 2.12677 0.00000 0.00000 -0.00068 -0.00068 2.12609 R19 2.05880 0.00032 0.00000 -0.00019 -0.00019 2.05861 R20 2.56708 0.00404 0.00000 0.00380 0.00396 2.57104 R21 2.82131 0.00066 0.00000 0.00321 0.00333 2.82465 R22 2.05602 0.00058 0.00000 0.00374 0.00374 2.05977 R23 2.81674 0.00028 0.00000 -0.00353 -0.00364 2.81311 R24 2.66806 0.00064 0.00000 0.00366 0.00358 2.67163 R25 2.30418 0.00111 0.00000 -0.00183 -0.00183 2.30235 R26 2.66396 -0.00010 0.00000 -0.00921 -0.00915 2.65481 R27 2.30320 0.00106 0.00000 0.00330 0.00330 2.30650 A1 1.96482 -0.00005 0.00000 -0.00024 -0.00166 1.96316 A2 1.91630 -0.00032 0.00000 0.02347 0.02380 1.94010 A3 1.97359 -0.00008 0.00000 -0.05796 -0.05722 1.91637 A4 1.80693 0.00060 0.00000 -0.00512 -0.00439 1.80253 A5 1.89006 0.00031 0.00000 0.04244 0.04230 1.93236 A6 1.90411 -0.00041 0.00000 0.00253 0.00220 1.90631 A7 2.08501 -0.00150 0.00000 0.01243 0.01261 2.09762 A8 2.11700 0.00136 0.00000 -0.05026 -0.05069 2.06632 A9 1.81873 0.00427 0.00000 -0.00397 -0.00432 1.81441 A10 2.08104 0.00012 0.00000 0.03753 0.03761 2.11865 A11 1.78670 -0.00236 0.00000 -0.01773 -0.01829 1.76840 A12 1.11181 -0.00017 0.00000 0.03629 0.03791 1.14972 A13 2.07240 -0.00221 0.00000 -0.02389 -0.02312 2.04928 A14 2.09966 0.00304 0.00000 0.01160 0.01070 2.11036 A15 1.69454 0.00419 0.00000 -0.03298 -0.03300 1.66154 A16 2.10247 -0.00062 0.00000 0.01269 0.01278 2.11525 A17 1.86318 -0.00201 0.00000 0.06985 0.06894 1.93212 A18 1.03441 0.00018 0.00000 -0.02253 -0.02093 1.01348 A19 1.94384 0.00000 0.00000 0.00100 0.00039 1.94423 A20 1.81264 0.00047 0.00000 -0.00449 -0.00381 1.80883 A21 1.93194 -0.00142 0.00000 -0.02028 -0.02053 1.91141 A22 1.94971 -0.00006 0.00000 0.00234 0.00252 1.95223 A23 1.94722 0.00150 0.00000 0.01375 0.01386 1.96108 A24 1.87299 -0.00062 0.00000 0.00623 0.00597 1.87896 A25 1.93923 -0.00016 0.00000 -0.00815 -0.00815 1.93108 A26 1.94046 -0.00036 0.00000 0.00435 0.00461 1.94507 A27 1.96380 0.00083 0.00000 0.00191 0.00146 1.96527 A28 1.87735 0.00010 0.00000 -0.00339 -0.00347 1.87388 A29 1.92738 -0.00029 0.00000 0.00425 0.00410 1.93147 A30 1.80987 -0.00014 0.00000 0.00160 0.00204 1.81191 A31 1.93651 0.00067 0.00000 -0.01027 -0.01251 1.92400 A32 1.97249 -0.00039 0.00000 0.00291 0.00372 1.97621 A33 1.92505 -0.00002 0.00000 0.00030 0.00067 1.92572 A34 1.90340 -0.00006 0.00000 -0.00053 -0.00020 1.90320 A35 1.83011 -0.00030 0.00000 0.00485 0.00595 1.83606 A36 1.89030 0.00010 0.00000 0.00316 0.00280 1.89311 A37 1.47042 -0.00207 0.00000 -0.03130 -0.03010 1.44031 A38 1.82882 0.00012 0.00000 0.02706 0.02441 1.85322 A39 1.52131 0.00442 0.00000 -0.02186 -0.01991 1.50140 A40 2.27153 0.00050 0.00000 -0.01996 -0.01933 2.25220 A41 2.11930 0.00054 0.00000 0.03729 0.03655 2.15585 A42 1.88628 -0.00124 0.00000 -0.01314 -0.01369 1.87259 A43 1.80940 -0.00092 0.00000 -0.02638 -0.02956 1.77985 A44 1.50272 -0.00160 0.00000 -0.03514 -0.03419 1.46853 A45 1.44326 0.00524 0.00000 0.06970 0.07048 1.51374 A46 2.27298 0.00037 0.00000 -0.01346 -0.01442 2.25856 A47 1.87980 -0.00018 0.00000 0.00788 0.00823 1.88804 A48 2.12912 -0.00031 0.00000 0.00588 0.00648 2.13561 A49 1.89384 0.00035 0.00000 -0.00180 -0.00203 1.89180 A50 2.36311 -0.00133 0.00000 -0.01096 -0.01084 2.35227 A51 2.02610 0.00100 0.00000 0.01279 0.01290 2.03900 A52 1.88905 0.00101 0.00000 0.01141 0.01150 1.90056 A53 2.35887 -0.00093 0.00000 -0.01029 -0.01035 2.34852 A54 2.03524 -0.00007 0.00000 -0.00118 -0.00126 2.03398 A55 1.87572 0.00006 0.00000 -0.00397 -0.00406 1.87166 D1 -0.86991 -0.00087 0.00000 0.04043 0.04041 -0.82950 D2 2.28891 0.00067 0.00000 0.06077 0.05985 2.34875 D3 1.10893 -0.00153 0.00000 0.02166 0.02065 1.12958 D4 1.13315 -0.00035 0.00000 0.04863 0.04900 1.18214 D5 -1.99122 0.00118 0.00000 0.06897 0.06844 -1.92279 D6 3.11199 -0.00101 0.00000 0.02986 0.02924 3.14123 D7 -3.01905 -0.00118 0.00000 0.02888 0.02934 -2.98971 D8 0.13976 0.00036 0.00000 0.04922 0.04878 0.18854 D9 -1.04022 -0.00183 0.00000 0.01011 0.00959 -1.03063 D10 0.24071 -0.00059 0.00000 -0.02763 -0.02769 0.21302 D11 2.34168 -0.00038 0.00000 -0.02701 -0.02677 2.31491 D12 -1.93634 -0.00149 0.00000 -0.03124 -0.03086 -1.96720 D13 -1.82766 -0.00055 0.00000 -0.05241 -0.05261 -1.88027 D14 0.27331 -0.00034 0.00000 -0.05179 -0.05169 0.22163 D15 2.27848 -0.00145 0.00000 -0.05602 -0.05578 2.22270 D16 2.43584 -0.00051 0.00000 -0.07090 -0.07153 2.36432 D17 -1.74637 -0.00030 0.00000 -0.07028 -0.07060 -1.81698 D18 0.25880 -0.00140 0.00000 -0.07452 -0.07469 0.18410 D19 2.73507 0.00172 0.00000 -0.06082 -0.06104 2.67403 D20 -1.45775 0.00150 0.00000 -0.06764 -0.06779 -1.52554 D21 0.56370 0.00161 0.00000 -0.06161 -0.06129 0.50241 D22 -0.42339 0.00023 0.00000 -0.08161 -0.08196 -0.50535 D23 1.66698 0.00001 0.00000 -0.08843 -0.08871 1.57827 D24 -2.59476 0.00012 0.00000 -0.08240 -0.08221 -2.67696 D25 0.73913 -0.00118 0.00000 -0.04927 -0.04856 0.69057 D26 2.82949 -0.00140 0.00000 -0.05609 -0.05531 2.77418 D27 -1.43224 -0.00129 0.00000 -0.05006 -0.04881 -1.48105 D28 2.81724 0.00138 0.00000 0.12486 0.12561 2.94286 D29 -1.19589 0.00138 0.00000 0.09845 0.09945 -1.09644 D30 0.68822 0.00125 0.00000 0.08004 0.08043 0.76866 D31 -1.28261 0.00050 0.00000 0.12884 0.12952 -1.15309 D32 0.98744 0.00050 0.00000 0.10242 0.10336 1.09080 D33 2.87156 0.00037 0.00000 0.08402 0.08434 2.95590 D34 0.75422 0.00168 0.00000 0.17845 0.17829 0.93251 D35 3.02427 0.00168 0.00000 0.15203 0.15214 -3.10678 D36 -1.37480 0.00155 0.00000 0.13362 0.13311 -1.24169 D37 0.67386 0.00129 0.00000 0.03762 0.03805 0.71191 D38 -1.34436 0.00074 0.00000 0.04111 0.04097 -1.30339 D39 2.84231 0.00055 0.00000 0.02206 0.02175 2.86406 D40 -2.32740 -0.00032 0.00000 0.03335 0.03411 -2.29329 D41 1.93757 -0.00087 0.00000 0.03684 0.03703 1.97460 D42 -0.15895 -0.00107 0.00000 0.01779 0.01781 -0.14114 D43 -1.30788 0.00180 0.00000 -0.01577 -0.01451 -1.32239 D44 2.95709 0.00125 0.00000 -0.01228 -0.01158 2.94550 D45 0.86057 0.00105 0.00000 -0.03132 -0.03080 0.82977 D46 -0.98068 -0.00116 0.00000 -0.06307 -0.06303 -1.04372 D47 -3.12493 -0.00130 0.00000 -0.05677 -0.05609 3.10217 D48 1.03948 -0.00114 0.00000 -0.06307 -0.06278 0.97669 D49 2.02035 0.00076 0.00000 -0.05889 -0.05927 1.96108 D50 -0.12390 0.00062 0.00000 -0.05259 -0.05232 -0.17622 D51 -2.24268 0.00078 0.00000 -0.05889 -0.05902 -2.30170 D52 0.90749 0.00159 0.00000 -0.06875 -0.07032 0.83718 D53 -1.23676 0.00145 0.00000 -0.06245 -0.06337 -1.30013 D54 2.92765 0.00161 0.00000 -0.06875 -0.07007 2.85758 D55 1.01441 -0.00140 0.00000 0.12157 0.12028 1.13469 D56 -2.99082 -0.00154 0.00000 0.09532 0.09541 -2.89541 D57 -0.84472 -0.00240 0.00000 0.09680 0.09626 -0.74845 D58 -1.13093 -0.00012 0.00000 0.13835 0.13782 -0.99311 D59 1.14703 -0.00026 0.00000 0.11210 0.11296 1.25999 D60 -2.99005 -0.00112 0.00000 0.11357 0.11381 -2.87625 D61 3.12922 -0.00043 0.00000 0.16056 0.16002 -2.99395 D62 -0.87601 -0.00057 0.00000 0.13430 0.13516 -0.74085 D63 1.27009 -0.00144 0.00000 0.13578 0.13601 1.40610 D64 0.33429 0.00016 0.00000 0.07452 0.07416 0.40845 D65 2.51796 0.00008 0.00000 0.07075 0.07016 2.58813 D66 -1.74389 0.00001 0.00000 0.07664 0.07638 -1.66752 D67 -1.84360 -0.00002 0.00000 0.08056 0.08065 -1.76295 D68 0.34008 -0.00010 0.00000 0.07679 0.07665 0.41673 D69 2.36140 -0.00017 0.00000 0.08267 0.08287 2.44427 D70 2.43287 0.00007 0.00000 0.08175 0.08176 2.51463 D71 -1.66664 -0.00001 0.00000 0.07798 0.07777 -1.58888 D72 0.35468 -0.00008 0.00000 0.08386 0.08398 0.43866 D73 0.10288 -0.00055 0.00000 -0.10636 -0.10511 -0.00224 D74 -1.58225 0.00230 0.00000 -0.03098 -0.03002 -1.61228 D75 1.61388 0.00475 0.00000 -0.03782 -0.03702 1.57686 D76 1.76081 -0.00307 0.00000 -0.13188 -0.13131 1.62950 D77 0.07568 -0.00022 0.00000 -0.05650 -0.05622 0.01946 D78 -3.01138 0.00224 0.00000 -0.06334 -0.06322 -3.07459 D79 -1.50024 -0.00506 0.00000 -0.08805 -0.08751 -1.58775 D80 3.09782 -0.00221 0.00000 -0.01268 -0.01242 3.08540 D81 0.01076 0.00025 0.00000 -0.01952 -0.01942 -0.00865 D82 -1.83919 -0.00182 0.00000 0.00774 0.00928 -1.82991 D83 1.29549 -0.00033 0.00000 -0.00299 -0.00196 1.29353 D84 3.02158 -0.00206 0.00000 0.06364 0.06479 3.08638 D85 -0.12692 -0.00057 0.00000 0.05291 0.05355 -0.07336 D86 -0.01305 -0.00030 0.00000 0.02869 0.02832 0.01526 D87 3.12163 0.00119 0.00000 0.01796 0.01707 3.13870 D88 1.77649 0.00048 0.00000 -0.00333 -0.00486 1.77163 D89 -1.34578 -0.00089 0.00000 -0.00544 -0.00687 -1.35265 D90 -0.00506 -0.00013 0.00000 0.00406 0.00450 -0.00056 D91 -3.12733 -0.00150 0.00000 0.00195 0.00249 -3.12484 D92 -3.09757 0.00205 0.00000 -0.00135 -0.00110 -3.09867 D93 0.06335 0.00068 0.00000 -0.00346 -0.00311 0.06024 D94 -0.00320 -0.00005 0.00000 0.01396 0.01331 0.01011 D95 3.12328 0.00099 0.00000 0.01534 0.01465 3.13793 D96 0.00962 0.00022 0.00000 -0.02548 -0.02500 -0.01538 D97 -3.12653 -0.00095 0.00000 -0.01697 -0.01599 3.14067 Item Value Threshold Converged? Maximum Force 0.005243 0.000450 NO RMS Force 0.001466 0.000300 NO Maximum Displacement 0.307987 0.001800 NO RMS Displacement 0.071099 0.001200 NO Predicted change in Energy=-2.328614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546455 -0.750104 -0.699308 2 6 0 1.438305 -1.277749 0.053749 3 6 0 1.521501 1.405185 0.073901 4 6 0 2.497097 0.836300 -0.824483 5 1 0 3.521529 -0.937294 -0.171676 6 1 0 2.577887 -1.226085 -1.711118 7 1 0 3.542489 1.155365 -0.563264 8 1 0 2.311262 1.122014 -1.892110 9 6 0 1.072890 -0.685444 1.321218 10 1 0 -0.016573 -0.847058 1.533783 11 1 0 1.652259 -1.142121 2.171027 12 6 0 1.433112 0.844262 1.400125 13 1 0 0.684687 1.362207 2.048824 14 1 0 2.435371 0.885366 1.909622 15 1 0 0.791350 2.141707 -0.280824 16 1 0 0.908726 -2.154180 -0.341614 17 6 0 -0.654831 -0.694076 -1.409172 18 1 0 -1.151569 -1.370356 -0.714460 19 6 0 -0.708595 0.664066 -1.469321 20 1 0 -1.244418 1.364382 -0.828610 21 6 0 0.072499 1.107603 -2.656416 22 6 0 0.159218 -1.158487 -2.573599 23 8 0 0.594093 -0.037732 -3.300532 24 8 0 0.349755 2.188091 -3.146372 25 8 0 0.516265 -2.249525 -2.988193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439966 0.000000 3 C 2.508716 2.684299 0.000000 4 C 1.592100 2.522208 1.443091 0.000000 5 H 1.124368 2.122863 3.089923 2.149710 0.000000 6 H 1.118618 2.101445 3.350497 2.246348 1.828590 7 H 2.154392 3.275414 2.133724 1.123780 2.129085 8 H 2.232246 3.210496 2.137547 1.120711 2.943703 9 C 2.501620 1.445970 2.475436 2.991338 2.878888 10 H 3.400766 2.119591 3.093465 3.835838 3.928727 11 H 3.031846 2.132379 3.302091 3.687951 3.004061 12 C 2.861670 2.513103 1.442677 2.465970 3.163224 13 H 3.934497 3.393764 2.145326 3.437630 4.273874 14 H 3.081171 3.019515 2.115476 2.735242 2.972142 15 H 3.408533 3.496165 1.096091 2.215678 4.116557 16 H 2.186671 1.097678 3.635550 3.420388 2.887287 17 C 3.279524 2.619548 3.367911 3.552261 4.362629 18 H 3.749710 2.702993 3.933249 4.265465 4.724404 19 C 3.631550 3.271019 2.811427 3.274438 4.705548 20 H 4.342637 3.867353 2.909725 3.778600 5.333247 21 C 3.660848 3.860094 3.105285 3.050944 4.717133 22 C 3.062458 2.924593 3.929057 3.536136 4.138030 23 O 3.329498 3.674443 3.785352 3.242864 4.378222 24 O 4.409831 4.841256 3.515123 3.439416 5.355090 25 O 3.407189 3.323841 4.872764 4.257658 4.322769 6 7 8 9 10 6 H 0.000000 7 H 2.814131 0.000000 8 H 2.370110 1.811867 0.000000 9 C 3.428173 3.610924 3.889209 0.000000 10 H 4.171842 4.590667 4.586153 1.121709 0.000000 11 H 3.991853 4.040763 4.697838 1.125344 1.810564 12 C 3.908540 2.898474 3.418641 1.573527 2.231595 13 H 4.941723 3.877218 4.270175 2.207485 2.374424 14 H 4.193840 2.722825 3.811111 2.161023 3.025653 15 H 4.071791 2.936224 2.438473 3.261685 3.588629 16 H 2.350106 4.235437 3.886462 2.224667 2.466142 17 C 3.290087 4.664063 3.511285 3.231118 3.015254 18 H 3.863028 5.332570 4.426055 3.092136 2.572286 19 C 3.798961 4.374246 3.083505 3.575189 3.432350 20 H 4.700996 4.798809 3.719225 3.767421 3.461065 21 C 3.551994 4.052702 2.365678 4.476312 4.624543 22 C 2.568736 4.565291 3.208801 4.028420 4.122921 23 O 2.806039 4.196326 2.505460 4.691412 4.939486 24 O 4.322167 4.234680 2.560703 5.360922 5.590186 25 O 2.632230 5.160581 3.973751 4.618139 4.764357 11 12 13 14 15 11 H 0.000000 12 C 2.141969 0.000000 13 H 2.687525 1.117684 0.000000 14 H 2.189132 1.125077 1.819794 0.000000 15 H 4.187633 2.218291 2.458913 3.013180 0.000000 16 H 2.808999 3.507034 4.257859 4.078915 4.297920 17 C 4.282667 3.823368 4.240324 4.801914 3.377318 18 H 4.029836 4.007066 4.298195 4.983997 4.037024 19 C 4.699796 3.585123 3.847854 4.620687 2.417806 20 H 4.865297 3.522350 3.464257 4.611747 2.246921 21 C 5.555278 4.286740 4.751723 5.145994 2.688783 22 C 4.974024 4.628638 5.291201 5.427474 4.067885 23 O 5.681316 4.855722 5.530248 5.602509 3.729276 24 O 6.407930 4.863144 5.271083 5.622273 2.899745 25 O 5.397628 5.446969 6.200364 6.123651 5.166086 16 17 18 19 20 16 H 0.000000 17 C 2.390876 0.000000 18 H 2.235667 1.089370 0.000000 19 C 3.439470 1.360536 2.214703 0.000000 20 H 4.153730 2.218539 2.738694 1.089982 0.000000 21 C 4.086173 2.308826 3.377841 1.488632 2.267395 22 C 2.556349 1.494738 2.284611 2.300918 3.373433 23 O 3.651511 2.359628 3.392784 2.354325 3.384737 24 O 5.199464 3.511972 4.564067 2.501051 2.931195 25 O 2.677218 2.506830 2.953721 3.506603 4.563347 21 22 23 24 25 21 C 0.000000 22 C 2.269260 0.000000 23 O 1.413768 1.404863 0.000000 24 O 1.218352 3.400582 2.244494 0.000000 25 O 3.402546 1.220548 2.235094 4.443556 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062641 0.779292 1.375064 2 6 0 1.341471 1.322172 0.070826 3 6 0 1.452622 -1.359320 0.122903 4 6 0 0.964627 -0.809754 1.364817 5 1 0 1.908284 0.981264 2.088015 6 1 0 0.123113 1.231090 1.780616 7 1 0 1.600308 -1.120081 2.238024 8 1 0 -0.089382 -1.121268 1.583951 9 6 0 2.398035 0.759405 -0.740220 10 1 0 2.189959 0.923518 -1.830175 11 1 0 3.390879 1.237550 -0.512103 12 6 0 2.639432 -0.767147 -0.444664 13 1 0 2.978045 -1.271213 -1.383001 14 1 0 3.483504 -0.793773 0.298728 15 1 0 0.870629 -2.105777 -0.429819 16 1 0 0.758587 2.187700 -0.269767 17 6 0 -0.776536 0.698947 -1.339019 18 1 0 -0.329808 1.390443 -2.052457 19 6 0 -0.821007 -0.660364 -1.375828 20 1 0 -0.407196 -1.346447 -2.114821 21 6 0 -1.625720 -1.130264 -0.214942 22 6 0 -1.568924 1.137351 -0.149832 23 8 0 -2.058183 0.000596 0.515038 24 8 0 -1.953849 -2.221480 0.216291 25 8 0 -1.847564 2.219020 0.342193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1734466 0.7608598 0.6141171 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 484.1466106489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 -0.016559 -0.003474 0.000365 Ang= -1.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.336957682651E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000646282 0.000592577 0.004859721 2 6 0.002345231 -0.001830554 0.000317439 3 6 0.001854731 -0.001662349 -0.003261381 4 6 -0.000532336 -0.001708491 0.000064701 5 1 0.000089100 -0.000515752 -0.000339440 6 1 0.003365319 0.002522648 -0.002653513 7 1 -0.000305093 0.000550493 0.000734842 8 1 0.001667900 0.000488123 0.000427639 9 6 -0.000405278 -0.001627491 -0.000058052 10 1 0.000086404 -0.000312583 0.000590664 11 1 0.000591790 0.000253752 -0.000196250 12 6 -0.001678655 0.000653370 -0.000436795 13 1 -0.000467634 -0.000221288 -0.000226305 14 1 -0.000155451 0.000364569 0.000477338 15 1 0.001398494 -0.000187644 0.000492939 16 1 -0.002857350 0.002192363 0.001697370 17 6 0.001125597 0.004239021 -0.001651351 18 1 0.000490601 -0.000895660 -0.000861115 19 6 -0.000966796 -0.000989971 0.003027514 20 1 0.000160361 -0.000102240 -0.000642872 21 6 -0.001527378 -0.000088117 -0.000478364 22 6 -0.000366773 -0.007254693 0.001118816 23 8 -0.001989186 0.003971376 -0.001419560 24 8 -0.000047005 0.000543794 -0.001702724 25 8 -0.001230311 0.001024747 0.000118735 ------------------------------------------------------------------- Cartesian Forces: Max 0.007254693 RMS 0.001743461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003867951 RMS 0.001252788 Search for a saddle point. Step number 17 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01938 0.00065 0.00294 0.00692 0.00930 Eigenvalues --- 0.00994 0.01371 0.01850 0.02369 0.02579 Eigenvalues --- 0.02693 0.03016 0.03170 0.03606 0.03669 Eigenvalues --- 0.03763 0.03790 0.04033 0.04254 0.04471 Eigenvalues --- 0.04698 0.05149 0.05414 0.05839 0.06091 Eigenvalues --- 0.06426 0.06503 0.06902 0.07367 0.07387 Eigenvalues --- 0.07509 0.09005 0.09420 0.09524 0.10314 Eigenvalues --- 0.11959 0.12569 0.13404 0.14698 0.16991 Eigenvalues --- 0.18188 0.22573 0.26429 0.27419 0.28674 Eigenvalues --- 0.31155 0.31634 0.31821 0.31959 0.33337 Eigenvalues --- 0.33740 0.34671 0.35041 0.35383 0.35434 Eigenvalues --- 0.36091 0.37791 0.38786 0.38928 0.41776 Eigenvalues --- 0.43491 0.46344 0.47409 0.54666 0.59049 Eigenvalues --- 0.67751 1.13571 1.20125 1.51053 Eigenvectors required to have negative eigenvalues: R7 R11 D24 D23 D5 1 -0.43306 -0.42810 -0.20072 -0.19094 0.17741 D41 D40 D42 D22 D2 1 -0.17013 -0.16515 -0.16180 -0.16167 0.15671 RFO step: Lambda0=2.447151231D-05 Lambda=-1.72918535D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05150381 RMS(Int)= 0.00152171 Iteration 2 RMS(Cart)= 0.00183107 RMS(Int)= 0.00066335 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00066334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72114 0.00273 0.00000 -0.00520 -0.00507 2.71607 R2 3.00863 -0.00087 0.00000 -0.00078 -0.00029 3.00834 R3 2.12475 0.00000 0.00000 -0.00040 -0.00040 2.12435 R4 2.11388 0.00142 0.00000 0.01270 0.01270 2.12658 R5 2.73249 -0.00126 0.00000 -0.00075 -0.00104 2.73145 R6 2.07431 -0.00098 0.00000 -0.00050 -0.00050 2.07381 R7 4.95023 0.00240 0.00000 0.09978 0.09961 5.04984 R8 2.72705 -0.00143 0.00000 -0.00146 -0.00132 2.72573 R9 2.72627 0.00010 0.00000 0.00292 0.00254 2.72880 R10 2.07131 -0.00122 0.00000 -0.00399 -0.00399 2.06732 R11 5.31283 0.00256 0.00000 0.00879 0.00909 5.32192 R12 2.12364 0.00004 0.00000 0.00234 0.00234 2.12598 R13 2.11784 -0.00056 0.00000 0.00726 0.00726 2.12510 R14 2.11972 0.00007 0.00000 0.00126 0.00126 2.12099 R15 2.12659 0.00005 0.00000 -0.00061 -0.00061 2.12598 R16 2.97354 -0.00102 0.00000 -0.00176 -0.00237 2.97116 R17 2.11212 0.00008 0.00000 -0.00074 -0.00074 2.11137 R18 2.12609 0.00009 0.00000 0.00170 0.00170 2.12779 R19 2.05861 -0.00022 0.00000 0.00050 0.00050 2.05911 R20 2.57104 0.00050 0.00000 -0.00022 -0.00007 2.57097 R21 2.82465 -0.00012 0.00000 -0.00197 -0.00205 2.82260 R22 2.05977 -0.00052 0.00000 0.00049 0.00049 2.06026 R23 2.81311 0.00077 0.00000 0.00045 0.00044 2.81355 R24 2.67163 -0.00135 0.00000 -0.00646 -0.00633 2.66530 R25 2.30235 0.00116 0.00000 -0.00064 -0.00064 2.30171 R26 2.65481 0.00275 0.00000 0.01048 0.01058 2.66538 R27 2.30650 -0.00132 0.00000 -0.00517 -0.00517 2.30133 A1 1.96316 -0.00020 0.00000 0.00172 0.00105 1.96421 A2 1.94010 -0.00091 0.00000 0.00130 0.00136 1.94146 A3 1.91637 0.00387 0.00000 0.04416 0.04446 1.96083 A4 1.80253 0.00121 0.00000 0.00819 0.00888 1.81142 A5 1.93236 -0.00348 0.00000 -0.04485 -0.04511 1.88726 A6 1.90631 -0.00079 0.00000 -0.01453 -0.01509 1.89122 A7 2.09762 -0.00094 0.00000 0.03205 0.03092 2.12854 A8 2.06632 0.00304 0.00000 0.01225 0.00852 2.07483 A9 1.81441 0.00298 0.00000 -0.01515 -0.01484 1.79957 A10 2.11865 -0.00210 0.00000 -0.03979 -0.04329 2.07536 A11 1.76840 -0.00175 0.00000 -0.02533 -0.02543 1.74297 A12 1.14972 -0.00093 0.00000 -0.09095 -0.09134 1.05838 A13 2.04928 -0.00097 0.00000 -0.00912 -0.00927 2.04002 A14 2.11036 0.00201 0.00000 0.00935 0.00782 2.11818 A15 1.66154 0.00384 0.00000 0.03157 0.03147 1.69301 A16 2.11525 -0.00092 0.00000 0.00633 0.00672 2.12197 A17 1.93212 -0.00231 0.00000 -0.02938 -0.02953 1.90259 A18 1.01348 -0.00031 0.00000 0.04507 0.04570 1.05918 A19 1.94423 0.00017 0.00000 0.00476 0.00426 1.94849 A20 1.80883 0.00081 0.00000 -0.00734 -0.00702 1.80181 A21 1.91141 -0.00039 0.00000 0.00436 0.00404 1.91545 A22 1.95223 -0.00115 0.00000 -0.02380 -0.02368 1.92856 A23 1.96108 0.00081 0.00000 0.01521 0.01526 1.97634 A24 1.87896 -0.00028 0.00000 0.00523 0.00528 1.88423 A25 1.93108 0.00017 0.00000 -0.00543 -0.00569 1.92539 A26 1.94507 0.00015 0.00000 0.01331 0.01373 1.95880 A27 1.96527 -0.00041 0.00000 -0.01053 -0.01077 1.95450 A28 1.87388 -0.00006 0.00000 -0.00417 -0.00419 1.86969 A29 1.93147 -0.00005 0.00000 0.00514 0.00528 1.93675 A30 1.81191 0.00022 0.00000 0.00268 0.00267 1.81457 A31 1.92400 0.00088 0.00000 0.00080 0.00018 1.92418 A32 1.97621 -0.00010 0.00000 0.00841 0.00893 1.98513 A33 1.92572 -0.00028 0.00000 -0.00732 -0.00752 1.91820 A34 1.90320 -0.00037 0.00000 -0.00040 -0.00054 1.90266 A35 1.83606 -0.00025 0.00000 -0.00256 -0.00208 1.83398 A36 1.89311 0.00010 0.00000 0.00029 0.00022 1.89332 A37 1.44031 -0.00171 0.00000 0.00397 0.00528 1.44560 A38 1.85322 0.00016 0.00000 -0.03936 -0.04041 1.81281 A39 1.50140 0.00260 0.00000 0.04065 0.04116 1.54256 A40 2.25220 0.00083 0.00000 0.01601 0.01611 2.26830 A41 2.15585 -0.00178 0.00000 -0.02116 -0.02150 2.13436 A42 1.87259 0.00087 0.00000 0.00448 0.00469 1.87727 A43 1.77985 -0.00059 0.00000 0.03409 0.03301 1.81286 A44 1.46853 -0.00096 0.00000 -0.00045 -0.00048 1.46804 A45 1.51374 0.00320 0.00000 -0.03999 -0.03914 1.47460 A46 2.25856 0.00084 0.00000 0.00506 0.00531 2.26387 A47 1.88804 -0.00027 0.00000 0.00006 -0.00007 1.88797 A48 2.13561 -0.00063 0.00000 -0.00500 -0.00512 2.13049 A49 1.89180 0.00004 0.00000 -0.00169 -0.00173 1.89007 A50 2.35227 0.00108 0.00000 0.00303 0.00305 2.35532 A51 2.03900 -0.00111 0.00000 -0.00140 -0.00138 2.03761 A52 1.90056 -0.00139 0.00000 -0.00796 -0.00813 1.89242 A53 2.34852 0.00044 0.00000 0.00466 0.00469 2.35321 A54 2.03398 0.00097 0.00000 0.00354 0.00357 2.03755 A55 1.87166 0.00076 0.00000 0.00524 0.00534 1.87700 D1 -0.82950 -0.00102 0.00000 0.06030 0.06057 -0.76893 D2 2.34875 -0.00093 0.00000 -0.07661 -0.07857 2.27018 D3 1.12958 -0.00152 0.00000 0.03348 0.03261 1.16220 D4 1.18214 -0.00021 0.00000 0.07243 0.07322 1.25537 D5 -1.92279 -0.00013 0.00000 -0.06448 -0.06591 -1.98870 D6 3.14123 -0.00072 0.00000 0.04561 0.04527 -3.09669 D7 -2.98971 0.00078 0.00000 0.08451 0.08555 -2.90416 D8 0.18854 0.00087 0.00000 -0.05240 -0.05358 0.13496 D9 -1.03063 0.00027 0.00000 0.05769 0.05760 -0.97303 D10 0.21302 -0.00036 0.00000 -0.03722 -0.03714 0.17588 D11 2.31491 -0.00116 0.00000 -0.06747 -0.06720 2.24771 D12 -1.96720 -0.00123 0.00000 -0.06329 -0.06296 -2.03016 D13 -1.88027 0.00009 0.00000 -0.04467 -0.04481 -1.92508 D14 0.22163 -0.00071 0.00000 -0.07493 -0.07488 0.14675 D15 2.22270 -0.00079 0.00000 -0.07075 -0.07064 2.15206 D16 2.36432 0.00195 0.00000 -0.01180 -0.01223 2.35209 D17 -1.81698 0.00115 0.00000 -0.04205 -0.04230 -1.85927 D18 0.18410 0.00107 0.00000 -0.03787 -0.03806 0.14604 D19 2.67403 0.00091 0.00000 -0.07373 -0.07353 2.60050 D20 -1.52554 0.00104 0.00000 -0.07388 -0.07364 -1.59918 D21 0.50241 0.00115 0.00000 -0.06852 -0.06827 0.43413 D22 -0.50535 0.00093 0.00000 0.06853 0.06676 -0.43859 D23 1.57827 0.00106 0.00000 0.06839 0.06665 1.64492 D24 -2.67696 0.00117 0.00000 0.07374 0.07201 -2.60495 D25 0.69057 -0.00111 0.00000 -0.05166 -0.05043 0.64014 D26 2.77418 -0.00098 0.00000 -0.05180 -0.05054 2.72364 D27 -1.48105 -0.00087 0.00000 -0.04645 -0.04517 -1.52622 D28 2.94286 0.00097 0.00000 -0.09374 -0.09326 2.84960 D29 -1.09644 0.00139 0.00000 -0.07848 -0.07738 -1.17382 D30 0.76866 0.00304 0.00000 -0.06295 -0.06289 0.70577 D31 -1.15309 0.00040 0.00000 -0.07576 -0.07606 -1.22915 D32 1.09080 0.00082 0.00000 -0.06050 -0.06019 1.03061 D33 2.95590 0.00246 0.00000 -0.04497 -0.04570 2.91020 D34 0.93251 -0.00118 0.00000 -0.10708 -0.10705 0.82546 D35 -3.10678 -0.00076 0.00000 -0.09182 -0.09118 3.08522 D36 -1.24169 0.00089 0.00000 -0.07630 -0.07668 -1.31837 D37 0.71191 0.00063 0.00000 0.01516 0.01557 0.72748 D38 -1.30339 0.00023 0.00000 0.03618 0.03619 -1.26720 D39 2.86406 0.00084 0.00000 0.03569 0.03576 2.89982 D40 -2.29329 -0.00026 0.00000 -0.03891 -0.03872 -2.33202 D41 1.97460 -0.00066 0.00000 -0.01790 -0.01810 1.95649 D42 -0.14114 -0.00005 0.00000 -0.01838 -0.01854 -0.15968 D43 -1.32239 0.00131 0.00000 0.03347 0.03433 -1.28806 D44 2.94550 0.00091 0.00000 0.05449 0.05495 3.00045 D45 0.82977 0.00152 0.00000 0.05400 0.05451 0.88428 D46 -1.04372 -0.00103 0.00000 -0.02726 -0.02756 -1.07128 D47 3.10217 -0.00113 0.00000 -0.03331 -0.03339 3.06878 D48 0.97669 -0.00099 0.00000 -0.03421 -0.03437 0.94232 D49 1.96108 0.00010 0.00000 0.02722 0.02695 1.98803 D50 -0.17622 0.00000 0.00000 0.02117 0.02112 -0.15510 D51 -2.30170 0.00015 0.00000 0.02027 0.02014 -2.28156 D52 0.83718 0.00172 0.00000 -0.01220 -0.01273 0.82445 D53 -1.30013 0.00162 0.00000 -0.01825 -0.01856 -1.31868 D54 2.85758 0.00176 0.00000 -0.01915 -0.01954 2.83805 D55 1.13469 -0.00089 0.00000 -0.07902 -0.08066 1.05403 D56 -2.89541 -0.00024 0.00000 -0.07256 -0.07349 -2.96890 D57 -0.74845 -0.00127 0.00000 -0.07119 -0.07187 -0.82032 D58 -0.99311 -0.00094 0.00000 -0.07456 -0.07543 -1.06853 D59 1.25999 -0.00029 0.00000 -0.06810 -0.06826 1.19173 D60 -2.87625 -0.00131 0.00000 -0.06673 -0.06663 -2.94288 D61 -2.99395 -0.00100 0.00000 -0.10297 -0.10298 -3.09692 D62 -0.74085 -0.00034 0.00000 -0.09651 -0.09581 -0.83666 D63 1.40610 -0.00137 0.00000 -0.09514 -0.09419 1.31191 D64 0.40845 -0.00040 0.00000 0.05451 0.05388 0.46233 D65 2.58813 -0.00019 0.00000 0.06540 0.06493 2.65306 D66 -1.66752 -0.00038 0.00000 0.06423 0.06386 -1.60366 D67 -1.76295 -0.00029 0.00000 0.06554 0.06528 -1.69767 D68 0.41673 -0.00008 0.00000 0.07643 0.07633 0.49306 D69 2.44427 -0.00026 0.00000 0.07526 0.07525 2.51952 D70 2.51463 -0.00031 0.00000 0.06666 0.06635 2.58098 D71 -1.58888 -0.00010 0.00000 0.07755 0.07740 -1.51148 D72 0.43866 -0.00028 0.00000 0.07637 0.07632 0.51498 D73 -0.00224 0.00027 0.00000 0.06703 0.06652 0.06429 D74 -1.61228 0.00181 0.00000 0.03807 0.03799 -1.57428 D75 1.57686 0.00346 0.00000 0.03533 0.03515 1.61200 D76 1.62950 -0.00159 0.00000 0.04508 0.04465 1.67415 D77 0.01946 -0.00004 0.00000 0.01613 0.01612 0.03558 D78 -3.07459 0.00160 0.00000 0.01339 0.01327 -3.06132 D79 -1.58775 -0.00287 0.00000 0.03390 0.03360 -1.55414 D80 3.08540 -0.00132 0.00000 0.00495 0.00507 3.09047 D81 -0.00865 0.00032 0.00000 0.00221 0.00223 -0.00643 D82 -1.82991 -0.00150 0.00000 0.02262 0.02310 -1.80681 D83 1.29353 0.00000 0.00000 0.04089 0.04123 1.33477 D84 3.08638 -0.00159 0.00000 -0.01470 -0.01440 3.07197 D85 -0.07336 -0.00008 0.00000 0.00357 0.00373 -0.06964 D86 0.01526 -0.00053 0.00000 -0.00619 -0.00629 0.00897 D87 3.13870 0.00097 0.00000 0.01208 0.01184 -3.13264 D88 1.77163 0.00037 0.00000 0.02524 0.02466 1.79629 D89 -1.35265 -0.00061 0.00000 0.02946 0.02897 -1.32368 D90 -0.00056 -0.00004 0.00000 0.00229 0.00241 0.00185 D91 -3.12484 -0.00102 0.00000 0.00652 0.00671 -3.11812 D92 -3.09867 0.00142 0.00000 -0.00053 -0.00050 -3.09918 D93 0.06024 0.00044 0.00000 0.00370 0.00380 0.06404 D94 0.01011 -0.00029 0.00000 -0.00608 -0.00628 0.00383 D95 3.13793 0.00051 0.00000 -0.00939 -0.00964 3.12829 D96 -0.01538 0.00050 0.00000 0.00750 0.00769 -0.00769 D97 3.14067 -0.00070 0.00000 -0.00709 -0.00675 3.13392 Item Value Threshold Converged? Maximum Force 0.003868 0.000450 NO RMS Force 0.001253 0.000300 NO Maximum Displacement 0.199285 0.001800 NO RMS Displacement 0.051681 0.001200 NO Predicted change in Energy=-1.139278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.565782 -0.771628 -0.680360 2 6 0 1.469219 -1.279034 0.098020 3 6 0 1.538782 1.404540 0.039317 4 6 0 2.526978 0.812890 -0.828968 5 1 0 3.550042 -0.969229 -0.174481 6 1 0 2.601381 -1.219381 -1.712171 7 1 0 3.562047 1.126124 -0.518831 8 1 0 2.390285 1.089866 -1.910276 9 6 0 1.050485 -0.650516 1.330442 10 1 0 -0.053443 -0.785755 1.481389 11 1 0 1.564172 -1.091380 2.229015 12 6 0 1.442557 0.871348 1.377837 13 1 0 0.713785 1.414951 2.027240 14 1 0 2.452599 0.898293 1.874740 15 1 0 0.843142 2.166014 -0.325423 16 1 0 0.874138 -2.109360 -0.302914 17 6 0 -0.656579 -0.748411 -1.431813 18 1 0 -1.137376 -1.475813 -0.778339 19 6 0 -0.728797 0.610171 -1.429788 20 1 0 -1.262244 1.278353 -0.753333 21 6 0 0.032269 1.117379 -2.604626 22 6 0 0.150693 -1.155004 -2.620931 23 8 0 0.556024 0.010385 -3.304285 24 8 0 0.296182 2.220772 -3.047825 25 8 0 0.508641 -2.219239 -3.092459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437284 0.000000 3 C 2.511647 2.685117 0.000000 4 C 1.591944 2.520775 1.442394 0.000000 5 H 1.124157 2.121335 3.118598 2.156609 0.000000 6 H 1.125337 2.135917 3.328932 2.217139 1.824013 7 H 2.149442 3.247341 2.117226 1.125019 2.123494 8 H 2.238001 3.239336 2.150578 1.124556 2.932216 9 C 2.520738 1.445419 2.475620 2.997439 2.934989 10 H 3.396130 2.115546 3.067922 3.814707 3.969972 11 H 3.093530 2.141348 3.320398 3.728874 3.120159 12 C 2.863071 2.502555 1.444019 2.459548 3.199829 13 H 3.942349 3.398547 2.152340 3.436288 4.310016 14 H 3.054502 2.977335 2.111900 2.706079 2.981833 15 H 3.423917 3.526986 1.093980 2.218064 4.144857 16 H 2.189441 1.097411 3.592543 3.398258 2.911504 17 C 3.308902 2.672259 3.408670 3.596681 4.396056 18 H 3.770789 2.757003 4.015821 4.320673 4.753226 19 C 3.650378 3.276365 2.816239 3.316948 4.730620 20 H 4.342987 3.837437 2.913755 3.818453 5.342733 21 C 3.699977 3.887404 3.056546 3.077214 4.757548 22 C 3.121770 3.024333 3.943980 3.567978 4.192280 23 O 3.396418 3.751294 3.753552 3.264332 4.440660 24 O 4.439643 4.849845 3.426476 3.447015 5.387005 25 O 3.485058 3.462059 4.899080 4.288459 4.396276 6 7 8 9 10 6 H 0.000000 7 H 2.801488 0.000000 8 H 2.327322 1.819466 0.000000 9 C 3.462135 3.589458 3.914875 0.000000 10 H 4.175518 4.552794 4.581828 1.122378 0.000000 11 H 4.077393 4.057030 4.751213 1.125020 1.808046 12 C 3.906683 2.855609 3.428939 1.572271 2.234889 13 H 4.948324 3.831253 4.291895 2.205685 2.393679 14 H 4.168046 2.648011 3.790372 2.158934 3.044830 15 H 4.058987 2.917400 2.462419 3.273793 3.575105 16 H 2.400299 4.211868 3.888104 2.197083 2.407504 17 C 3.303743 4.705765 3.590483 3.248647 2.975217 18 H 3.862137 5.377917 4.506482 3.148779 2.599512 19 C 3.810129 4.416717 3.192122 3.517676 3.298434 20 H 4.699537 4.832386 3.836015 3.662154 3.273489 21 C 3.585702 4.099994 2.458276 4.432491 4.508302 22 C 2.614548 4.610825 3.249653 4.083808 4.123961 23 O 2.868909 4.247328 2.544219 4.707651 4.889578 24 O 4.351157 4.273165 2.637847 5.289848 5.447498 25 O 2.698976 5.209444 3.986015 4.724039 4.826065 11 12 13 14 15 11 H 0.000000 12 C 2.142801 0.000000 13 H 2.654349 1.117290 0.000000 14 H 2.207626 1.125976 1.820347 0.000000 15 H 4.201864 2.221836 2.473025 3.006357 0.000000 16 H 2.814800 3.468810 4.228013 4.034810 4.275546 17 C 4.295466 3.863176 4.303845 4.828241 3.459355 18 H 4.060829 4.100526 4.433349 5.055999 4.170190 19 C 4.641102 3.558897 3.831417 4.596106 2.472097 20 H 4.743276 3.467491 3.413933 4.566319 2.324587 21 C 5.530771 4.231957 4.691183 5.096146 2.636649 22 C 5.052124 4.665315 5.341089 5.452142 4.096096 23 O 5.731288 4.842465 5.515692 5.586383 3.688197 24 O 6.357924 4.766719 5.155582 5.534503 2.777344 25 O 5.541146 5.514297 6.281778 6.178272 5.196040 16 17 18 19 20 16 H 0.000000 17 C 2.338737 0.000000 18 H 2.161851 1.089636 0.000000 19 C 3.351879 1.360501 2.223207 0.000000 20 H 4.030336 2.221472 2.757108 1.090241 0.000000 21 C 4.051970 2.308933 3.380537 1.488867 2.264721 22 C 2.609094 1.493656 2.270944 2.303946 3.377209 23 O 3.688190 2.356339 3.384789 2.350372 3.379527 24 O 5.159323 3.512164 4.568413 2.502531 2.929427 25 O 2.815532 2.505757 2.935508 3.507319 4.565161 21 22 23 24 25 21 C 0.000000 22 C 2.275524 0.000000 23 O 1.410417 1.410460 0.000000 24 O 1.218012 3.405770 2.240335 0.000000 25 O 3.405573 1.217811 2.240165 4.445316 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087802 0.854925 1.363075 2 6 0 1.366685 1.360162 0.046737 3 6 0 1.459744 -1.320755 0.164556 4 6 0 1.007104 -0.734490 1.402260 5 1 0 1.920694 1.098575 2.077675 6 1 0 0.128125 1.264803 1.784268 7 1 0 1.701523 -1.006987 2.244397 8 1 0 -0.031223 -1.055202 1.691476 9 6 0 2.374016 0.766494 -0.803016 10 1 0 2.087303 0.876421 -1.882573 11 1 0 3.379626 1.254632 -0.675970 12 6 0 2.635493 -0.741029 -0.441020 13 1 0 2.982505 -1.280207 -1.356010 14 1 0 3.480013 -0.721297 0.303439 15 1 0 0.892427 -2.114370 -0.330537 16 1 0 0.732537 2.158082 -0.360067 17 6 0 -0.831385 0.713928 -1.328704 18 1 0 -0.443476 1.451447 -2.030772 19 6 0 -0.795831 -0.645123 -1.380470 20 1 0 -0.343901 -1.302293 -2.123782 21 6 0 -1.568583 -1.174265 -0.223065 22 6 0 -1.640884 1.098356 -0.133742 23 8 0 -2.065390 -0.079891 0.515046 24 8 0 -1.827864 -2.285593 0.202699 25 8 0 -1.988136 2.153881 0.364602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1666261 0.7537245 0.6115255 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 483.2591964475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.004069 -0.003611 -0.014706 Ang= 1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.373183320534E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002130724 0.000488717 0.001116375 2 6 -0.002739533 -0.001755449 -0.003332932 3 6 0.002677155 -0.001097130 -0.001258021 4 6 -0.000170345 0.001257140 0.001042081 5 1 -0.000014252 -0.000010316 0.000268079 6 1 -0.000170637 -0.000458704 0.003071125 7 1 0.000212513 0.000381326 -0.000628133 8 1 0.000014088 -0.000269784 0.003346430 9 6 0.003581908 -0.001119463 0.000263348 10 1 0.000111386 -0.000105120 0.000599654 11 1 0.000878305 0.000253669 -0.000496950 12 6 -0.001193429 0.001726907 -0.001113254 13 1 -0.000709959 0.000036344 -0.000814635 14 1 -0.000456567 0.000029897 0.000825575 15 1 -0.000424936 -0.000804795 -0.000411074 16 1 0.000105552 -0.000344088 0.000024078 17 6 -0.001020615 0.005249664 -0.001854616 18 1 0.000004608 0.000574219 0.000327904 19 6 -0.001759824 -0.002553797 0.003178026 20 1 0.000345532 -0.000527912 -0.000243841 21 6 -0.000067238 -0.001455740 0.000479002 22 6 -0.001243534 0.001247014 -0.000077160 23 8 -0.000474286 -0.000930456 -0.001781430 24 8 -0.000303441 0.001712408 -0.001634278 25 8 0.000686825 -0.001524553 -0.000895349 ------------------------------------------------------------------- Cartesian Forces: Max 0.005249664 RMS 0.001451859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003285891 RMS 0.000900119 Search for a saddle point. Step number 18 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01944 0.00131 0.00467 0.00727 0.00930 Eigenvalues --- 0.01019 0.01369 0.01850 0.02372 0.02578 Eigenvalues --- 0.02697 0.03015 0.03170 0.03607 0.03670 Eigenvalues --- 0.03768 0.03788 0.04030 0.04257 0.04472 Eigenvalues --- 0.04695 0.05169 0.05418 0.05865 0.06094 Eigenvalues --- 0.06427 0.06510 0.06914 0.07350 0.07401 Eigenvalues --- 0.07509 0.09006 0.09404 0.09561 0.10340 Eigenvalues --- 0.11934 0.12513 0.13343 0.14650 0.16985 Eigenvalues --- 0.18160 0.22567 0.26424 0.27396 0.28657 Eigenvalues --- 0.31191 0.31632 0.31815 0.31959 0.33334 Eigenvalues --- 0.33737 0.34667 0.35033 0.35381 0.35434 Eigenvalues --- 0.36084 0.37790 0.38788 0.38912 0.41770 Eigenvalues --- 0.43491 0.46225 0.47410 0.54652 0.59030 Eigenvalues --- 0.67774 1.13542 1.20123 1.51068 Eigenvectors required to have negative eigenvalues: R7 R11 D24 D23 D5 1 -0.45992 -0.43360 -0.21415 -0.20297 0.19455 D2 D22 A12 D8 D41 1 0.17843 -0.17461 0.16820 0.16792 -0.16696 RFO step: Lambda0=2.030625969D-04 Lambda=-9.19827881D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02675119 RMS(Int)= 0.00034739 Iteration 2 RMS(Cart)= 0.00039845 RMS(Int)= 0.00015445 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00015445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71607 -0.00068 0.00000 0.00624 0.00617 2.72224 R2 3.00834 0.00109 0.00000 -0.00453 -0.00452 3.00382 R3 2.12435 0.00011 0.00000 0.00036 0.00036 2.12471 R4 2.12658 -0.00264 0.00000 -0.00934 -0.00934 2.11724 R5 2.73145 -0.00100 0.00000 0.00121 0.00119 2.73264 R6 2.07381 0.00019 0.00000 -0.00119 -0.00119 2.07262 R7 5.04984 0.00288 0.00000 -0.07906 -0.07903 4.97081 R8 2.72573 -0.00218 0.00000 -0.00236 -0.00229 2.72344 R9 2.72880 -0.00147 0.00000 -0.00219 -0.00229 2.72651 R10 2.06732 -0.00015 0.00000 0.00162 0.00162 2.06894 R11 5.32192 0.00195 0.00000 -0.05697 -0.05694 5.26498 R12 2.12598 0.00013 0.00000 -0.00041 -0.00041 2.12557 R13 2.12510 -0.00329 0.00000 -0.00693 -0.00693 2.11818 R14 2.12099 -0.00002 0.00000 -0.00047 -0.00047 2.12052 R15 2.12598 -0.00010 0.00000 -0.00028 -0.00028 2.12570 R16 2.97116 -0.00036 0.00000 0.00307 0.00296 2.97412 R17 2.11137 0.00001 0.00000 0.00013 0.00013 2.11150 R18 2.12779 -0.00004 0.00000 -0.00028 -0.00028 2.12751 R19 2.05911 -0.00019 0.00000 -0.00006 -0.00006 2.05905 R20 2.57097 -0.00256 0.00000 -0.00258 -0.00248 2.56849 R21 2.82260 0.00109 0.00000 0.00073 0.00075 2.82335 R22 2.06026 -0.00064 0.00000 -0.00274 -0.00274 2.05751 R23 2.81355 0.00180 0.00000 0.00464 0.00461 2.81816 R24 2.66530 0.00042 0.00000 0.00392 0.00391 2.66922 R25 2.30171 0.00208 0.00000 0.00176 0.00176 2.30347 R26 2.66538 -0.00077 0.00000 -0.00486 -0.00484 2.66055 R27 2.30133 0.00188 0.00000 0.00253 0.00253 2.30386 A1 1.96421 -0.00023 0.00000 0.00025 -0.00012 1.96409 A2 1.94146 0.00017 0.00000 -0.00468 -0.00456 1.93690 A3 1.96083 -0.00097 0.00000 -0.01737 -0.01730 1.94354 A4 1.81142 0.00053 0.00000 0.00102 0.00115 1.81257 A5 1.88726 0.00071 0.00000 0.01323 0.01332 1.90058 A6 1.89122 -0.00007 0.00000 0.00988 0.00971 1.90094 A7 2.12854 -0.00158 0.00000 -0.02104 -0.02142 2.10711 A8 2.07483 0.00163 0.00000 0.00859 0.00778 2.08262 A9 1.79957 0.00197 0.00000 0.01634 0.01652 1.81610 A10 2.07536 0.00004 0.00000 0.01831 0.01759 2.09294 A11 1.74297 -0.00094 0.00000 0.01386 0.01386 1.75683 A12 1.05838 0.00042 0.00000 0.03546 0.03527 1.09365 A13 2.04002 -0.00069 0.00000 0.01390 0.01384 2.05385 A14 2.11818 0.00100 0.00000 -0.00861 -0.00856 2.10962 A15 1.69301 0.00204 0.00000 0.00998 0.01013 1.70314 A16 2.12197 -0.00030 0.00000 -0.00641 -0.00650 2.11547 A17 1.90259 -0.00089 0.00000 -0.02827 -0.02836 1.87422 A18 1.05918 -0.00072 0.00000 -0.00143 -0.00128 1.05791 A19 1.94849 0.00031 0.00000 -0.00067 -0.00089 1.94760 A20 1.80181 0.00057 0.00000 0.00788 0.00793 1.80975 A21 1.91545 -0.00019 0.00000 0.00331 0.00323 1.91868 A22 1.92856 0.00012 0.00000 0.01173 0.01171 1.94026 A23 1.97634 -0.00059 0.00000 -0.01710 -0.01699 1.95935 A24 1.88423 -0.00012 0.00000 -0.00279 -0.00279 1.88144 A25 1.92539 -0.00034 0.00000 0.00110 0.00110 1.92650 A26 1.95880 -0.00006 0.00000 -0.00698 -0.00677 1.95203 A27 1.95450 0.00082 0.00000 0.00914 0.00881 1.96331 A28 1.86969 0.00024 0.00000 0.00443 0.00437 1.87406 A29 1.93675 -0.00072 0.00000 -0.00733 -0.00725 1.92951 A30 1.81457 0.00005 0.00000 -0.00088 -0.00074 1.81384 A31 1.92418 -0.00001 0.00000 0.00243 0.00184 1.92602 A32 1.98513 -0.00013 0.00000 -0.00431 -0.00401 1.98112 A33 1.91820 0.00020 0.00000 0.00338 0.00340 1.92160 A34 1.90266 0.00011 0.00000 0.00309 0.00318 1.90584 A35 1.83398 -0.00022 0.00000 -0.00440 -0.00411 1.82987 A36 1.89332 0.00004 0.00000 -0.00025 -0.00033 1.89299 A37 1.44560 -0.00096 0.00000 0.01279 0.01286 1.45845 A38 1.81281 0.00015 0.00000 -0.00241 -0.00270 1.81012 A39 1.54256 0.00156 0.00000 0.00380 0.00403 1.54659 A40 2.26830 -0.00015 0.00000 0.00124 0.00124 2.26954 A41 2.13436 -0.00041 0.00000 -0.00860 -0.00869 2.12567 A42 1.87727 0.00051 0.00000 0.00587 0.00579 1.88307 A43 1.81286 0.00019 0.00000 0.00759 0.00728 1.82014 A44 1.46804 -0.00099 0.00000 0.01294 0.01311 1.48116 A45 1.47460 0.00201 0.00000 -0.01880 -0.01876 1.45584 A46 2.26387 0.00055 0.00000 0.00213 0.00198 2.26585 A47 1.88797 -0.00063 0.00000 -0.00701 -0.00695 1.88102 A48 2.13049 0.00004 0.00000 0.00469 0.00477 2.13526 A49 1.89007 0.00062 0.00000 0.00339 0.00335 1.89342 A50 2.35532 0.00009 0.00000 0.00399 0.00401 2.35934 A51 2.03761 -0.00070 0.00000 -0.00731 -0.00730 2.03032 A52 1.89242 0.00058 0.00000 -0.00016 -0.00014 1.89228 A53 2.35321 -0.00001 0.00000 0.00154 0.00153 2.35474 A54 2.03755 -0.00057 0.00000 -0.00138 -0.00140 2.03616 A55 1.87700 -0.00108 0.00000 -0.00203 -0.00202 1.87498 D1 -0.76893 -0.00096 0.00000 -0.04243 -0.04224 -0.81117 D2 2.27018 0.00000 0.00000 0.02592 0.02581 2.29600 D3 1.16220 -0.00144 0.00000 -0.02262 -0.02289 1.13930 D4 1.25537 -0.00033 0.00000 -0.04404 -0.04384 1.21153 D5 -1.98870 0.00064 0.00000 0.02431 0.02421 -1.96449 D6 -3.09669 -0.00081 0.00000 -0.02423 -0.02449 -3.12118 D7 -2.90416 -0.00099 0.00000 -0.04698 -0.04669 -2.95085 D8 0.13496 -0.00003 0.00000 0.02137 0.02136 0.15632 D9 -0.97303 -0.00147 0.00000 -0.02718 -0.02734 -1.00037 D10 0.17588 0.00012 0.00000 0.02949 0.02957 0.20545 D11 2.24771 0.00074 0.00000 0.04759 0.04766 2.29537 D12 -2.03016 0.00081 0.00000 0.04978 0.04990 -1.98027 D13 -1.92508 -0.00029 0.00000 0.03436 0.03441 -1.89067 D14 0.14675 0.00033 0.00000 0.05246 0.05250 0.19925 D15 2.15206 0.00039 0.00000 0.05465 0.05473 2.20680 D16 2.35209 -0.00076 0.00000 0.01708 0.01703 2.36912 D17 -1.85927 -0.00015 0.00000 0.03518 0.03512 -1.82415 D18 0.14604 -0.00008 0.00000 0.03737 0.03736 0.18340 D19 2.60050 0.00100 0.00000 0.04933 0.04920 2.64970 D20 -1.59918 0.00103 0.00000 0.05110 0.05103 -1.54815 D21 0.43413 0.00159 0.00000 0.05143 0.05143 0.48556 D22 -0.43859 -0.00006 0.00000 -0.01849 -0.01868 -0.45726 D23 1.64492 -0.00002 0.00000 -0.01672 -0.01685 1.62807 D24 -2.60495 0.00054 0.00000 -0.01639 -0.01645 -2.62140 D25 0.64014 -0.00007 0.00000 0.02775 0.02796 0.66810 D26 2.72364 -0.00004 0.00000 0.02952 0.02979 2.75343 D27 -1.52622 0.00052 0.00000 0.02985 0.03018 -1.49604 D28 2.84960 0.00126 0.00000 -0.02692 -0.02681 2.82279 D29 -1.17382 0.00091 0.00000 -0.02297 -0.02284 -1.19666 D30 0.70577 0.00183 0.00000 -0.01608 -0.01600 0.68977 D31 -1.22915 -0.00010 0.00000 -0.03790 -0.03790 -1.26706 D32 1.03061 -0.00046 0.00000 -0.03396 -0.03393 0.99668 D33 2.91020 0.00046 0.00000 -0.02707 -0.02709 2.88311 D34 0.82546 0.00041 0.00000 -0.02787 -0.02789 0.79757 D35 3.08522 0.00005 0.00000 -0.02392 -0.02391 3.06131 D36 -1.31837 0.00097 0.00000 -0.01703 -0.01707 -1.33544 D37 0.72748 0.00087 0.00000 -0.02082 -0.02078 0.70670 D38 -1.26720 -0.00007 0.00000 -0.03718 -0.03718 -1.30438 D39 2.89982 0.00041 0.00000 -0.03019 -0.03016 2.86966 D40 -2.33202 0.00071 0.00000 -0.00528 -0.00522 -2.33724 D41 1.95649 -0.00024 0.00000 -0.02163 -0.02163 1.93487 D42 -0.15968 0.00024 0.00000 -0.01464 -0.01461 -0.17428 D43 -1.28806 0.00092 0.00000 0.00118 0.00129 -1.28676 D44 3.00045 -0.00002 0.00000 -0.01518 -0.01511 2.98534 D45 0.88428 0.00046 0.00000 -0.00819 -0.00809 0.87619 D46 -1.07128 -0.00037 0.00000 0.03427 0.03423 -1.03705 D47 3.06878 -0.00041 0.00000 0.03149 0.03157 3.10035 D48 0.94232 -0.00052 0.00000 0.03231 0.03228 0.97461 D49 1.98803 -0.00014 0.00000 0.01859 0.01852 2.00655 D50 -0.15510 -0.00017 0.00000 0.01580 0.01586 -0.13924 D51 -2.28156 -0.00029 0.00000 0.01662 0.01658 -2.26498 D52 0.82445 0.00121 0.00000 0.03570 0.03541 0.85986 D53 -1.31868 0.00117 0.00000 0.03292 0.03275 -1.28593 D54 2.83805 0.00106 0.00000 0.03373 0.03347 2.87151 D55 1.05403 -0.00078 0.00000 -0.03776 -0.03784 1.01618 D56 -2.96890 -0.00044 0.00000 -0.03200 -0.03197 -3.00087 D57 -0.82032 -0.00059 0.00000 -0.02607 -0.02612 -0.84644 D58 -1.06853 -0.00067 0.00000 -0.04800 -0.04786 -1.11640 D59 1.19173 -0.00033 0.00000 -0.04224 -0.04200 1.14973 D60 -2.94288 -0.00048 0.00000 -0.03631 -0.03614 -2.97902 D61 -3.09692 -0.00066 0.00000 -0.05336 -0.05345 3.13281 D62 -0.83666 -0.00031 0.00000 -0.04759 -0.04758 -0.88425 D63 1.31191 -0.00046 0.00000 -0.04167 -0.04173 1.27019 D64 0.46233 -0.00071 0.00000 -0.04946 -0.04973 0.41260 D65 2.65306 -0.00081 0.00000 -0.05110 -0.05133 2.60173 D66 -1.60366 -0.00082 0.00000 -0.05220 -0.05235 -1.65601 D67 -1.69767 -0.00033 0.00000 -0.05214 -0.05220 -1.74987 D68 0.49306 -0.00043 0.00000 -0.05378 -0.05379 0.43926 D69 2.51952 -0.00044 0.00000 -0.05488 -0.05481 2.46471 D70 2.58098 -0.00031 0.00000 -0.05351 -0.05362 2.52736 D71 -1.51148 -0.00041 0.00000 -0.05514 -0.05521 -1.56669 D72 0.51498 -0.00042 0.00000 -0.05624 -0.05623 0.45875 D73 0.06429 0.00002 0.00000 0.03120 0.03141 0.09570 D74 -1.57428 0.00101 0.00000 0.00684 0.00700 -1.56729 D75 1.61200 0.00209 0.00000 0.01169 0.01181 1.62381 D76 1.67415 -0.00118 0.00000 0.04658 0.04664 1.72080 D77 0.03558 -0.00018 0.00000 0.02222 0.02223 0.05781 D78 -3.06132 0.00090 0.00000 0.02706 0.02704 -3.03428 D79 -1.55414 -0.00185 0.00000 0.02634 0.02643 -1.52771 D80 3.09047 -0.00085 0.00000 0.00198 0.00202 3.09249 D81 -0.00643 0.00023 0.00000 0.00683 0.00683 0.00040 D82 -1.80681 -0.00097 0.00000 -0.00590 -0.00575 -1.81255 D83 1.33477 -0.00033 0.00000 -0.01115 -0.01104 1.32373 D84 3.07197 -0.00089 0.00000 -0.02474 -0.02466 3.04731 D85 -0.06964 -0.00025 0.00000 -0.02999 -0.02995 -0.09959 D86 0.00897 -0.00030 0.00000 -0.00692 -0.00698 0.00199 D87 -3.13264 0.00035 0.00000 -0.01217 -0.01227 3.13827 D88 1.79629 0.00077 0.00000 -0.00230 -0.00241 1.79388 D89 -1.32368 -0.00020 0.00000 -0.00642 -0.00653 -1.33020 D90 0.00185 -0.00007 0.00000 -0.00454 -0.00451 -0.00267 D91 -3.11812 -0.00104 0.00000 -0.00866 -0.00863 -3.12675 D92 -3.09918 0.00089 0.00000 -0.00010 -0.00009 -3.09926 D93 0.06404 -0.00008 0.00000 -0.00422 -0.00420 0.05984 D94 0.00383 -0.00012 0.00000 0.00008 0.00004 0.00387 D95 3.12829 0.00065 0.00000 0.00348 0.00341 3.13170 D96 -0.00769 0.00025 0.00000 0.00403 0.00407 -0.00362 D97 3.13392 -0.00025 0.00000 0.00820 0.00826 -3.14101 Item Value Threshold Converged? Maximum Force 0.003286 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.092241 0.001800 NO RMS Displacement 0.026782 0.001200 NO Predicted change in Energy=-4.068378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.563229 -0.786035 -0.675161 2 6 0 1.444858 -1.282888 0.084814 3 6 0 1.547334 1.400185 0.016139 4 6 0 2.529010 0.793793 -0.847349 5 1 0 3.531997 -0.977303 -0.137515 6 1 0 2.610663 -1.260564 -1.688996 7 1 0 3.570010 1.114735 -0.567184 8 1 0 2.367518 1.057342 -1.924781 9 6 0 1.050724 -0.645997 1.321783 10 1 0 -0.047757 -0.787937 1.501689 11 1 0 1.594608 -1.077819 2.206687 12 6 0 1.423417 0.882665 1.357224 13 1 0 0.672736 1.429542 1.978428 14 1 0 2.418734 0.924789 1.881686 15 1 0 0.858539 2.161587 -0.363990 16 1 0 0.869625 -2.133830 -0.299807 17 6 0 -0.641704 -0.747134 -1.424635 18 1 0 -1.131841 -1.492257 -0.798703 19 6 0 -0.721518 0.609369 -1.394291 20 1 0 -1.256973 1.261133 -0.705849 21 6 0 0.034016 1.136212 -2.567151 22 6 0 0.168919 -1.132637 -2.618985 23 8 0 0.564050 0.042283 -3.286532 24 8 0 0.290165 2.245234 -3.003361 25 8 0 0.540405 -2.188130 -3.102984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440549 0.000000 3 C 2.507887 2.685907 0.000000 4 C 1.589552 2.521293 1.441184 0.000000 5 H 1.124348 2.121076 3.100797 2.155603 0.000000 6 H 1.120397 2.122735 3.334327 2.221580 1.826523 7 H 2.153647 3.269553 2.124375 1.124802 2.136044 8 H 2.235596 3.219697 2.134810 1.120891 2.947899 9 C 2.508998 1.446051 2.477537 2.993903 2.897590 10 H 3.399401 2.116698 3.088535 3.828782 3.941762 11 H 3.054245 2.137012 3.307754 3.701779 3.042838 12 C 2.866063 2.511793 1.442807 2.467868 3.184310 13 H 3.940087 3.396943 2.148572 3.440195 4.294821 14 H 3.079816 3.008492 2.113198 2.734402 2.989061 15 H 3.419251 3.522727 1.094838 2.212458 4.129322 16 H 2.196756 1.096781 3.612253 3.409448 2.907253 17 C 3.291628 2.630439 3.388022 3.572273 4.373721 18 H 3.763981 2.731998 4.025936 4.316273 4.738537 19 C 3.640586 3.234436 2.786107 3.301377 4.710563 20 H 4.334257 3.794349 2.899092 3.817341 5.316750 21 C 3.697510 3.856869 3.005528 3.049584 4.754571 22 C 3.103434 2.993514 3.906289 3.524181 4.182358 23 O 3.391472 3.727985 3.703833 3.221094 4.445736 24 O 4.447013 4.828850 3.378159 3.430378 5.395117 25 O 3.457168 3.435048 4.859922 4.234891 4.382891 6 7 8 9 10 6 H 0.000000 7 H 2.796579 0.000000 8 H 2.342520 1.814483 0.000000 9 C 3.446142 3.607656 3.895573 0.000000 10 H 4.179838 4.581336 4.580317 1.122129 0.000000 11 H 4.030150 4.050169 4.714374 1.124871 1.810640 12 C 3.909276 2.892242 3.419560 1.573837 2.230725 13 H 4.943908 3.869553 4.271517 2.209506 2.379833 14 H 4.190749 2.712653 3.809118 2.156921 3.026781 15 H 4.066534 2.913634 2.435660 3.280442 3.605805 16 H 2.392416 4.232818 3.881727 2.208167 2.428663 17 C 3.303239 4.684049 3.544248 3.227593 2.986270 18 H 3.853912 5.381209 4.473703 3.158513 2.638770 19 C 3.832353 4.399627 3.166109 3.477621 3.285288 20 H 4.720608 4.831193 3.829394 3.615785 3.245631 21 C 3.626954 4.062460 2.421589 4.397019 4.501611 22 C 2.615981 4.563769 3.179900 4.067438 4.140739 23 O 2.904850 4.192947 2.477339 4.684778 4.898023 24 O 4.404870 4.239147 2.624846 5.257808 5.441489 25 O 2.673146 5.149535 3.906353 4.713509 4.848658 11 12 13 14 15 11 H 0.000000 12 C 2.143453 0.000000 13 H 2.681196 1.117359 0.000000 14 H 2.189805 1.125828 1.820066 0.000000 15 H 4.200468 2.217501 2.461166 3.001157 0.000000 16 H 2.814831 3.485926 4.233998 4.063718 4.295911 17 C 4.277492 3.828800 4.248118 4.805555 3.440400 18 H 4.078927 4.100929 4.416544 5.062922 4.183439 19 C 4.601965 3.499468 3.740570 4.548923 2.442843 20 H 4.699476 3.403528 3.310209 4.507691 2.324451 21 C 5.488798 4.170784 4.599598 5.052102 2.566155 22 C 5.032167 4.630922 5.287230 5.436056 4.051233 23 O 5.700187 4.796793 5.445742 5.561398 3.622075 24 O 6.315762 4.706969 5.062602 5.489815 2.701171 25 O 5.526006 5.486615 6.239055 6.169710 5.150081 16 17 18 19 20 16 H 0.000000 17 C 2.339290 0.000000 18 H 2.160180 1.089602 0.000000 19 C 3.354813 1.359187 2.222593 0.000000 20 H 4.026545 2.219988 2.757796 1.088789 0.000000 21 C 4.065989 2.304112 3.375719 1.491307 2.268634 22 C 2.621443 1.494053 2.265994 2.308103 3.379851 23 O 3.708014 2.354502 3.379371 2.356872 3.385505 24 O 5.178917 3.509277 4.566340 2.507721 2.939498 25 O 2.822965 2.508128 2.930930 3.512560 4.568833 21 22 23 24 25 21 C 0.000000 22 C 2.273446 0.000000 23 O 1.412489 1.407900 0.000000 24 O 1.218943 3.401832 2.237900 0.000000 25 O 3.405113 1.219148 2.238077 4.441539 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086978 0.890476 1.347358 2 6 0 1.349916 1.360289 0.011199 3 6 0 1.425968 -1.317378 0.207197 4 6 0 0.974180 -0.693163 1.425086 5 1 0 1.942600 1.133487 2.035119 6 1 0 0.148770 1.341798 1.761316 7 1 0 1.638029 -0.965141 2.291406 8 1 0 -0.073881 -0.989040 1.690457 9 6 0 2.370010 0.738267 -0.803393 10 1 0 2.116989 0.840289 -1.891853 11 1 0 3.377744 1.212923 -0.646841 12 6 0 2.600855 -0.772880 -0.429084 13 1 0 2.913280 -1.334243 -1.343279 14 1 0 3.463068 -0.762257 0.294770 15 1 0 0.843134 -2.114830 -0.265079 16 1 0 0.745067 2.177858 -0.399491 17 6 0 -0.813532 0.704699 -1.333755 18 1 0 -0.447116 1.444494 -2.044864 19 6 0 -0.764497 -0.652779 -1.381061 20 1 0 -0.304751 -1.308638 -2.118586 21 6 0 -1.545207 -1.177138 -0.223678 22 6 0 -1.627692 1.093373 -0.142844 23 8 0 -2.052268 -0.080570 0.508137 24 8 0 -1.810577 -2.285229 0.209376 25 8 0 -1.975256 2.150888 0.354333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1662437 0.7654464 0.6195315 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 484.3563831963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006545 0.001912 0.001211 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.410320986634E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218463 0.000567788 0.003098317 2 6 0.000156562 -0.000360193 -0.001544063 3 6 -0.000527073 -0.000483829 -0.000744770 4 6 0.001048806 -0.000975251 0.001518143 5 1 0.000002980 -0.000149091 -0.000116537 6 1 0.001368615 -0.000132538 -0.000271690 7 1 -0.000074128 0.000101962 0.000034156 8 1 0.001164875 0.000002249 0.000204345 9 6 0.000648996 -0.000933308 0.000078214 10 1 0.000141610 -0.000330876 0.000774715 11 1 0.000701844 0.000105746 -0.000341688 12 6 0.000035283 -0.000049677 -0.000791863 13 1 -0.000627845 -0.000190501 -0.000600194 14 1 -0.000309574 0.000517077 0.000617425 15 1 0.000149403 0.000216752 0.000158452 16 1 -0.000194975 0.000417361 0.000309054 17 6 -0.000512931 0.000058101 -0.000755909 18 1 0.000060005 0.000740046 0.000980177 19 6 0.001313404 0.000080304 -0.000585456 20 1 -0.000098571 0.000094573 -0.000092836 21 6 -0.000637350 0.000024670 -0.000320989 22 6 -0.000944613 -0.000733182 -0.000279986 23 8 -0.001353366 0.000910142 -0.000966446 24 8 -0.000993612 0.000647847 -0.000499882 25 8 -0.000299882 -0.000146174 0.000139311 ------------------------------------------------------------------- Cartesian Forces: Max 0.003098317 RMS 0.000715674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002785044 RMS 0.000814314 Search for a saddle point. Step number 19 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01759 0.00123 0.00442 0.00791 0.00932 Eigenvalues --- 0.01016 0.01368 0.01846 0.02373 0.02579 Eigenvalues --- 0.02715 0.03017 0.03170 0.03609 0.03669 Eigenvalues --- 0.03766 0.03789 0.04038 0.04258 0.04473 Eigenvalues --- 0.04702 0.05150 0.05412 0.05862 0.06097 Eigenvalues --- 0.06426 0.06512 0.06908 0.07329 0.07399 Eigenvalues --- 0.07508 0.09001 0.09399 0.09554 0.10335 Eigenvalues --- 0.11932 0.12556 0.13397 0.14668 0.16987 Eigenvalues --- 0.18178 0.22578 0.26413 0.27382 0.28668 Eigenvalues --- 0.31211 0.31634 0.31819 0.31959 0.33337 Eigenvalues --- 0.33735 0.34668 0.35044 0.35383 0.35433 Eigenvalues --- 0.36086 0.37790 0.38783 0.38916 0.41771 Eigenvalues --- 0.43504 0.46285 0.47405 0.54600 0.59032 Eigenvalues --- 0.67735 1.13526 1.20121 1.50825 Eigenvectors required to have negative eigenvalues: R7 R11 D24 D23 D5 1 -0.46041 -0.44410 -0.21181 -0.19944 0.19184 D2 A12 D22 D41 D8 1 0.17654 0.17289 -0.17103 -0.16579 0.16325 RFO step: Lambda0=7.647445279D-06 Lambda=-2.79718522D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02710293 RMS(Int)= 0.00026709 Iteration 2 RMS(Cart)= 0.00034065 RMS(Int)= 0.00008134 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72224 -0.00017 0.00000 -0.00320 -0.00322 2.71902 R2 3.00382 0.00006 0.00000 -0.00566 -0.00565 2.99817 R3 2.12471 -0.00003 0.00000 0.00147 0.00147 2.12618 R4 2.11724 0.00036 0.00000 0.00527 0.00527 2.12252 R5 2.73264 -0.00086 0.00000 -0.00100 -0.00095 2.73169 R6 2.07262 -0.00033 0.00000 -0.00185 -0.00185 2.07076 R7 4.97081 0.00247 0.00000 -0.02244 -0.02233 4.94847 R8 2.72344 0.00053 0.00000 0.00346 0.00351 2.72695 R9 2.72651 -0.00063 0.00000 -0.00227 -0.00232 2.72419 R10 2.06894 0.00000 0.00000 0.00039 0.00039 2.06933 R11 5.26498 0.00181 0.00000 -0.06523 -0.06533 5.19965 R12 2.12557 -0.00003 0.00000 -0.00006 -0.00006 2.12550 R13 2.11818 -0.00036 0.00000 0.00501 0.00501 2.12319 R14 2.12052 0.00003 0.00000 -0.00107 -0.00107 2.11944 R15 2.12570 0.00003 0.00000 0.00045 0.00045 2.12614 R16 2.97412 -0.00082 0.00000 0.00391 0.00391 2.97803 R17 2.11150 -0.00001 0.00000 0.00073 0.00073 2.11223 R18 2.12751 0.00003 0.00000 -0.00009 -0.00009 2.12742 R19 2.05905 0.00003 0.00000 -0.00041 -0.00041 2.05864 R20 2.56849 0.00077 0.00000 0.00033 0.00031 2.56880 R21 2.82335 -0.00012 0.00000 -0.00331 -0.00330 2.82005 R22 2.05751 0.00005 0.00000 0.00021 0.00021 2.05772 R23 2.81816 -0.00017 0.00000 -0.00384 -0.00384 2.81432 R24 2.66922 -0.00044 0.00000 -0.00125 -0.00125 2.66797 R25 2.30347 0.00056 0.00000 -0.00001 -0.00001 2.30346 R26 2.66055 0.00079 0.00000 0.00200 0.00200 2.66255 R27 2.30386 -0.00002 0.00000 -0.00025 -0.00025 2.30361 A1 1.96409 0.00006 0.00000 -0.00113 -0.00132 1.96276 A2 1.93690 -0.00047 0.00000 -0.00829 -0.00823 1.92867 A3 1.94354 0.00094 0.00000 0.01182 0.01186 1.95540 A4 1.81257 0.00059 0.00000 0.00023 0.00026 1.81283 A5 1.90058 -0.00078 0.00000 0.00026 0.00028 1.90085 A6 1.90094 -0.00041 0.00000 -0.00383 -0.00383 1.89710 A7 2.10711 -0.00079 0.00000 -0.00433 -0.00440 2.10271 A8 2.08262 0.00158 0.00000 0.00976 0.00979 2.09241 A9 1.81610 0.00241 0.00000 0.00339 0.00340 1.81949 A10 2.09294 -0.00077 0.00000 -0.00517 -0.00517 2.08778 A11 1.75683 -0.00140 0.00000 0.00374 0.00372 1.76055 A12 1.09365 -0.00002 0.00000 0.00126 0.00130 1.09495 A13 2.05385 -0.00131 0.00000 0.00246 0.00254 2.05639 A14 2.10962 0.00167 0.00000 -0.00467 -0.00496 2.10466 A15 1.70314 0.00261 0.00000 0.01872 0.01880 1.72193 A16 2.11547 -0.00031 0.00000 0.00349 0.00360 2.11907 A17 1.87422 -0.00117 0.00000 -0.01987 -0.02005 1.85417 A18 1.05791 -0.00042 0.00000 0.01133 0.01161 1.06951 A19 1.94760 -0.00003 0.00000 0.00251 0.00246 1.95005 A20 1.80975 0.00046 0.00000 0.00099 0.00107 1.81082 A21 1.91868 -0.00050 0.00000 0.00850 0.00847 1.92715 A22 1.94026 -0.00019 0.00000 0.00079 0.00077 1.94103 A23 1.95935 0.00053 0.00000 -0.00794 -0.00792 1.95143 A24 1.88144 -0.00031 0.00000 -0.00422 -0.00425 1.87719 A25 1.92650 0.00013 0.00000 0.00617 0.00622 1.93272 A26 1.95203 -0.00018 0.00000 -0.00380 -0.00374 1.94829 A27 1.96331 0.00010 0.00000 -0.00166 -0.00187 1.96144 A28 1.87406 0.00000 0.00000 0.00021 0.00019 1.87425 A29 1.92951 -0.00023 0.00000 -0.00115 -0.00109 1.92842 A30 1.81384 0.00017 0.00000 -0.00019 -0.00013 1.81371 A31 1.92602 0.00058 0.00000 0.00746 0.00711 1.93313 A32 1.98112 -0.00029 0.00000 -0.00433 -0.00420 1.97692 A33 1.92160 -0.00005 0.00000 0.00041 0.00045 1.92205 A34 1.90584 -0.00020 0.00000 -0.00310 -0.00298 1.90286 A35 1.82987 -0.00012 0.00000 0.00072 0.00082 1.83069 A36 1.89299 0.00008 0.00000 -0.00090 -0.00096 1.89203 A37 1.45845 -0.00132 0.00000 -0.00498 -0.00499 1.45346 A38 1.81012 0.00027 0.00000 -0.00135 -0.00157 1.80855 A39 1.54659 0.00221 0.00000 0.00204 0.00223 1.54882 A40 2.26954 0.00019 0.00000 -0.00723 -0.00724 2.26231 A41 2.12567 0.00015 0.00000 0.01009 0.01010 2.13577 A42 1.88307 -0.00042 0.00000 -0.00213 -0.00215 1.88092 A43 1.82014 -0.00055 0.00000 0.00318 0.00294 1.82308 A44 1.48116 -0.00095 0.00000 0.01314 0.01335 1.49451 A45 1.45584 0.00279 0.00000 -0.02447 -0.02445 1.43139 A46 2.26585 0.00032 0.00000 -0.00352 -0.00365 2.26220 A47 1.88102 0.00024 0.00000 0.00298 0.00301 1.88403 A48 2.13526 -0.00061 0.00000 0.00077 0.00086 2.13611 A49 1.89342 0.00011 0.00000 -0.00132 -0.00134 1.89208 A50 2.35934 -0.00051 0.00000 -0.00117 -0.00116 2.35818 A51 2.03032 0.00041 0.00000 0.00252 0.00253 2.03284 A52 1.89228 0.00014 0.00000 0.00060 0.00061 1.89289 A53 2.35474 -0.00043 0.00000 -0.00055 -0.00055 2.35419 A54 2.03616 0.00030 0.00000 -0.00006 -0.00006 2.03609 A55 1.87498 -0.00006 0.00000 -0.00011 -0.00012 1.87486 D1 -0.81117 -0.00088 0.00000 -0.01911 -0.01911 -0.83028 D2 2.29600 -0.00004 0.00000 -0.01064 -0.01063 2.28537 D3 1.13930 -0.00127 0.00000 -0.01405 -0.01412 1.12518 D4 1.21153 -0.00041 0.00000 -0.02491 -0.02489 1.18664 D5 -1.96449 0.00043 0.00000 -0.01643 -0.01641 -1.98090 D6 -3.12118 -0.00080 0.00000 -0.01985 -0.01990 -3.14108 D7 -2.95085 -0.00060 0.00000 -0.02740 -0.02738 -2.97823 D8 0.15632 0.00024 0.00000 -0.01893 -0.01890 0.13742 D9 -1.00037 -0.00099 0.00000 -0.02234 -0.02239 -1.02277 D10 0.20545 -0.00031 0.00000 0.00257 0.00259 0.20804 D11 2.29537 -0.00028 0.00000 0.00537 0.00540 2.30077 D12 -1.98027 -0.00061 0.00000 0.00475 0.00479 -1.97548 D13 -1.89067 -0.00014 0.00000 0.01300 0.01301 -1.87766 D14 0.19925 -0.00011 0.00000 0.01580 0.01582 0.21506 D15 2.20680 -0.00044 0.00000 0.01518 0.01520 2.22200 D16 2.36912 0.00037 0.00000 0.01717 0.01715 2.38626 D17 -1.82415 0.00040 0.00000 0.01996 0.01995 -1.80420 D18 0.18340 0.00007 0.00000 0.01934 0.01934 0.20274 D19 2.64970 0.00118 0.00000 0.03822 0.03817 2.68787 D20 -1.54815 0.00115 0.00000 0.04015 0.04013 -1.50802 D21 0.48556 0.00130 0.00000 0.03630 0.03628 0.52184 D22 -0.45726 0.00029 0.00000 0.02941 0.02942 -0.42785 D23 1.62807 0.00026 0.00000 0.03133 0.03137 1.65944 D24 -2.62140 0.00042 0.00000 0.02748 0.02753 -2.59387 D25 0.66810 -0.00045 0.00000 0.03326 0.03326 0.70135 D26 2.75343 -0.00048 0.00000 0.03519 0.03521 2.78864 D27 -1.49604 -0.00033 0.00000 0.03133 0.03137 -1.46467 D28 2.82279 0.00115 0.00000 -0.01503 -0.01499 2.80779 D29 -1.19666 0.00106 0.00000 -0.02367 -0.02363 -1.22029 D30 0.68977 0.00120 0.00000 -0.02543 -0.02538 0.66439 D31 -1.26706 0.00065 0.00000 -0.01679 -0.01682 -1.28387 D32 0.99668 0.00056 0.00000 -0.02543 -0.02545 0.97123 D33 2.88311 0.00069 0.00000 -0.02719 -0.02720 2.85591 D34 0.79757 0.00046 0.00000 -0.02451 -0.02452 0.77306 D35 3.06131 0.00038 0.00000 -0.03316 -0.03315 3.02816 D36 -1.33544 0.00051 0.00000 -0.03492 -0.03490 -1.37034 D37 0.70670 0.00071 0.00000 -0.00673 -0.00670 0.70000 D38 -1.30438 0.00027 0.00000 -0.00999 -0.01002 -1.31440 D39 2.86966 0.00043 0.00000 0.00039 0.00034 2.87000 D40 -2.33724 0.00016 0.00000 -0.02161 -0.02149 -2.35873 D41 1.93487 -0.00028 0.00000 -0.02487 -0.02482 1.91005 D42 -0.17428 -0.00012 0.00000 -0.01448 -0.01446 -0.18874 D43 -1.28676 0.00095 0.00000 0.00412 0.00427 -1.28249 D44 2.98534 0.00051 0.00000 0.00086 0.00095 2.98629 D45 0.87619 0.00067 0.00000 0.01125 0.01131 0.88750 D46 -1.03705 -0.00060 0.00000 0.02498 0.02500 -1.01205 D47 3.10035 -0.00056 0.00000 0.02652 0.02657 3.12692 D48 0.97461 -0.00043 0.00000 0.03042 0.03041 1.00502 D49 2.00655 0.00007 0.00000 0.03943 0.03942 2.04597 D50 -0.13924 0.00010 0.00000 0.04096 0.04099 -0.09825 D51 -2.26498 0.00024 0.00000 0.04486 0.04483 -2.22015 D52 0.85986 0.00119 0.00000 0.03631 0.03626 0.89612 D53 -1.28593 0.00123 0.00000 0.03784 0.03783 -1.24810 D54 2.87151 0.00136 0.00000 0.04174 0.04167 2.91318 D55 1.01618 -0.00073 0.00000 -0.03697 -0.03701 0.97918 D56 -3.00087 -0.00070 0.00000 -0.03694 -0.03696 -3.03783 D57 -0.84644 -0.00164 0.00000 -0.03425 -0.03435 -0.88079 D58 -1.11640 -0.00005 0.00000 -0.04114 -0.04101 -1.15740 D59 1.14973 -0.00002 0.00000 -0.04111 -0.04096 1.10877 D60 -2.97902 -0.00096 0.00000 -0.03842 -0.03835 -3.01737 D61 3.13281 -0.00022 0.00000 -0.05533 -0.05521 3.07760 D62 -0.88425 -0.00019 0.00000 -0.05530 -0.05516 -0.93940 D63 1.27019 -0.00113 0.00000 -0.05261 -0.05255 1.21764 D64 0.41260 -0.00014 0.00000 -0.03581 -0.03586 0.37675 D65 2.60173 -0.00025 0.00000 -0.03834 -0.03839 2.56334 D66 -1.65601 -0.00031 0.00000 -0.04045 -0.04047 -1.69648 D67 -1.74987 -0.00021 0.00000 -0.04180 -0.04179 -1.79166 D68 0.43926 -0.00032 0.00000 -0.04432 -0.04433 0.39493 D69 2.46471 -0.00038 0.00000 -0.04644 -0.04640 2.41830 D70 2.52736 -0.00020 0.00000 -0.04143 -0.04145 2.48591 D71 -1.56669 -0.00031 0.00000 -0.04396 -0.04399 -1.61069 D72 0.45875 -0.00036 0.00000 -0.04607 -0.04607 0.41268 D73 0.09570 -0.00033 0.00000 0.02749 0.02766 0.12336 D74 -1.56729 0.00132 0.00000 0.00827 0.00843 -1.55886 D75 1.62381 0.00256 0.00000 0.00283 0.00295 1.62676 D76 1.72080 -0.00181 0.00000 0.01758 0.01762 1.73842 D77 0.05781 -0.00016 0.00000 -0.00165 -0.00161 0.05620 D78 -3.03428 0.00108 0.00000 -0.00708 -0.00709 -3.04137 D79 -1.52771 -0.00271 0.00000 0.02629 0.02633 -1.50138 D80 3.09249 -0.00106 0.00000 0.00706 0.00710 3.09959 D81 0.00040 0.00018 0.00000 0.00163 0.00162 0.00202 D82 -1.81255 -0.00129 0.00000 -0.00286 -0.00271 -1.81527 D83 1.32373 -0.00040 0.00000 -0.00353 -0.00342 1.32031 D84 3.04731 -0.00111 0.00000 0.00292 0.00298 3.05029 D85 -0.09959 -0.00021 0.00000 0.00225 0.00227 -0.09732 D86 0.00199 -0.00030 0.00000 -0.00373 -0.00375 -0.00176 D87 3.13827 0.00059 0.00000 -0.00440 -0.00446 3.13381 D88 1.79388 0.00026 0.00000 -0.00321 -0.00342 1.79046 D89 -1.33020 -0.00065 0.00000 -0.00516 -0.00534 -1.33554 D90 -0.00267 0.00000 0.00000 0.00097 0.00102 -0.00164 D91 -3.12675 -0.00090 0.00000 -0.00097 -0.00089 -3.12764 D92 -3.09926 0.00110 0.00000 -0.00381 -0.00381 -3.10308 D93 0.05984 0.00019 0.00000 -0.00575 -0.00573 0.05411 D94 0.00387 -0.00019 0.00000 -0.00330 -0.00336 0.00051 D95 3.13170 0.00051 0.00000 -0.00180 -0.00189 3.12981 D96 -0.00362 0.00030 0.00000 0.00427 0.00433 0.00070 D97 -3.14101 -0.00040 0.00000 0.00480 0.00489 -3.13612 Item Value Threshold Converged? Maximum Force 0.002785 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.110956 0.001800 NO RMS Displacement 0.027132 0.001200 NO Predicted change in Energy=-1.472388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.562492 -0.807379 -0.671199 2 6 0 1.438248 -1.291250 0.085253 3 6 0 1.542948 1.389617 -0.016568 4 6 0 2.529967 0.766924 -0.865337 5 1 0 3.521699 -0.990409 -0.112338 6 1 0 2.634180 -1.297087 -1.679463 7 1 0 3.569946 1.092252 -0.586572 8 1 0 2.372691 1.025251 -1.947411 9 6 0 1.053421 -0.646319 1.320396 10 1 0 -0.037738 -0.803069 1.527037 11 1 0 1.624331 -1.057557 2.198355 12 6 0 1.401156 0.890721 1.328476 13 1 0 0.627289 1.436266 1.922500 14 1 0 2.383494 0.962228 1.873710 15 1 0 0.873717 2.160425 -0.412933 16 1 0 0.853352 -2.139408 -0.287983 17 6 0 -0.633762 -0.749154 -1.421425 18 1 0 -1.120525 -1.500509 -0.800706 19 6 0 -0.720917 0.606434 -1.370262 20 1 0 -1.259361 1.241562 -0.668555 21 6 0 0.032868 1.158836 -2.529828 22 6 0 0.183411 -1.108154 -2.617385 23 8 0 0.570239 0.081007 -3.266562 24 8 0 0.280981 2.277843 -2.944646 25 8 0 0.566638 -2.152733 -3.115379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438845 0.000000 3 C 2.508944 2.684842 0.000000 4 C 1.586561 2.516257 1.443039 0.000000 5 H 1.125124 2.114312 3.096636 2.153778 0.000000 6 H 1.123187 2.131785 3.342811 2.221217 1.826916 7 H 2.151911 3.267501 2.126511 1.124769 2.136517 8 H 2.241265 3.220416 2.132930 1.123544 2.958141 9 C 2.503934 1.445547 2.484380 2.992469 2.874635 10 H 3.404916 2.120282 3.112741 3.844664 3.923294 11 H 3.029369 2.134113 3.301692 3.679011 2.990622 12 C 2.868962 2.511568 1.441578 2.470295 3.179828 13 H 3.937795 3.387105 2.144899 3.440965 4.290330 14 H 3.104853 3.028239 2.112423 2.749905 3.008770 15 H 3.424401 3.532838 1.095044 2.211262 4.126733 16 H 2.200526 1.095801 3.605999 3.404576 2.910520 17 C 3.283636 2.618620 3.359469 3.552029 4.363458 18 H 3.749908 2.715885 4.007717 4.297851 4.720625 19 C 3.642572 3.222068 2.751536 3.293775 4.704474 20 H 4.336441 3.776302 2.880963 3.824005 5.305621 21 C 3.703984 3.849242 2.941102 3.026488 4.757673 22 C 3.088386 2.985363 3.853758 3.477343 4.175319 23 O 3.390311 3.724404 3.636081 3.174412 4.450638 24 O 4.460094 4.822652 3.309856 3.415309 5.404229 25 O 3.430368 3.427230 4.806668 4.176332 4.370542 6 7 8 9 10 6 H 0.000000 7 H 2.789088 0.000000 8 H 2.352324 1.813778 0.000000 9 C 3.452746 3.604449 3.900408 0.000000 10 H 4.202956 4.590748 4.607028 1.121561 0.000000 11 H 4.014304 4.020313 4.699522 1.125107 1.810498 12 C 3.918488 2.900289 3.419563 1.575905 2.231315 13 H 4.947017 3.882399 4.265158 2.209362 2.369236 14 H 4.218103 2.734514 3.821656 2.159323 3.016425 15 H 4.081387 2.905305 2.426967 3.303715 3.657394 16 H 2.411860 4.232335 3.882931 2.203685 2.423662 17 C 3.323591 4.664645 3.530429 3.220985 3.008584 18 H 3.861529 5.363654 4.460600 3.155116 2.660307 19 C 3.869842 4.388815 3.174731 3.457934 3.293596 20 H 4.756715 4.832310 3.856691 3.587337 3.239368 21 C 3.677160 4.036285 2.414918 4.373138 4.506907 22 C 2.630905 4.520465 3.129413 4.059104 4.161516 23 O 2.945824 4.147674 2.424992 4.669331 4.912210 24 O 4.462999 4.217040 2.634144 5.228572 5.439627 25 O 2.658705 5.093589 3.837389 4.709813 4.872257 11 12 13 14 15 11 H 0.000000 12 C 2.145294 0.000000 13 H 2.699879 1.117745 0.000000 14 H 2.182031 1.125781 1.819711 0.000000 15 H 4.211610 2.218748 2.457515 2.990625 0.000000 16 H 2.818986 3.477745 4.209844 4.078529 4.301696 17 C 4.277488 3.793684 4.189051 4.784410 3.428586 18 H 4.089597 4.075570 4.369824 5.049329 4.186861 19 C 4.583021 3.444880 3.653569 4.504144 2.423680 20 H 4.671274 3.345082 3.211064 4.451015 2.336595 21 C 5.459017 4.102512 4.500393 4.995523 2.488264 22 C 5.026943 4.587834 5.223185 5.412650 4.002467 23 O 5.680911 4.739244 5.363427 5.521489 3.543907 24 O 6.275344 4.630169 4.951494 5.419221 2.602824 25 O 5.527558 5.450402 6.185857 6.155888 5.099103 16 17 18 19 20 16 H 0.000000 17 C 2.330022 0.000000 18 H 2.137116 1.089387 0.000000 19 C 3.345041 1.359351 2.218849 0.000000 20 H 4.004916 2.218364 2.748762 1.088899 0.000000 21 C 4.071544 2.305077 3.375247 1.489272 2.267385 22 C 2.634088 1.492304 2.270355 2.304981 3.376491 23 O 3.725899 2.354425 3.382354 2.353531 3.382892 24 O 5.186286 3.509938 4.564717 2.505212 2.937196 25 O 2.841927 2.506087 2.937622 3.509450 4.565354 21 22 23 24 25 21 C 0.000000 22 C 2.273669 0.000000 23 O 1.411828 1.408961 0.000000 24 O 1.218938 3.403174 2.239059 0.000000 25 O 3.405036 1.219018 2.238853 4.443056 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095148 0.929539 1.328885 2 6 0 1.362142 1.355829 -0.019175 3 6 0 1.369943 -1.316055 0.244176 4 6 0 0.939943 -0.644978 1.447137 5 1 0 1.969044 1.165317 1.997181 6 1 0 0.176547 1.418625 1.751397 7 1 0 1.596612 -0.913587 2.319914 8 1 0 -0.115557 -0.915299 1.721361 9 6 0 2.376894 0.695953 -0.809397 10 1 0 2.154628 0.795306 -1.904215 11 1 0 3.395150 1.140178 -0.631395 12 6 0 2.551046 -0.820412 -0.417247 13 1 0 2.823337 -1.404076 -1.330782 14 1 0 3.426971 -0.837635 0.289747 15 1 0 0.769317 -2.122776 -0.188918 16 1 0 0.776718 2.170343 -0.460340 17 6 0 -0.799579 0.698893 -1.343020 18 1 0 -0.425045 1.425635 -2.062976 19 6 0 -0.753185 -0.659212 -1.378119 20 1 0 -0.290572 -1.319432 -2.110103 21 6 0 -1.531234 -1.175100 -0.217760 22 6 0 -1.608870 1.096346 -0.153881 23 8 0 -2.037067 -0.072994 0.505257 24 8 0 -1.796086 -2.280882 0.221454 25 8 0 -1.950676 2.157948 0.338231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1639124 0.7770883 0.6272862 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 485.3420036926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.007907 0.001117 0.004030 Ang= 1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.420252752832E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002177395 0.000713939 0.000805422 2 6 -0.002280164 -0.001282982 -0.001031823 3 6 -0.000092258 -0.001244842 -0.001992473 4 6 0.000693601 0.000659509 0.000687002 5 1 0.000217816 -0.000225658 -0.000394714 6 1 0.000300712 0.000561600 0.001567467 7 1 -0.000082562 0.000177432 0.000204179 8 1 0.001731803 -0.001041720 0.001442562 9 6 0.001271175 0.000292239 0.000487197 10 1 0.000123750 -0.000241762 0.000454759 11 1 0.000540332 0.000145147 -0.000327103 12 6 -0.000840809 -0.000312016 0.000430850 13 1 -0.000418694 -0.000097869 -0.000408273 14 1 -0.000294587 0.000258032 0.000462526 15 1 0.000359507 0.000734139 0.001076656 16 1 0.000357763 -0.000496794 -0.000307768 17 6 0.000126559 0.000072430 0.000437637 18 1 -0.000197917 0.000186807 0.000279119 19 6 0.001041843 0.001546902 0.001511490 20 1 -0.000334455 0.000198002 -0.000273033 21 6 -0.001534779 -0.000366054 -0.001217868 22 6 -0.001038137 -0.001030231 -0.000964776 23 8 -0.001128139 0.000104697 -0.001438827 24 8 -0.000677214 0.001171355 -0.001177950 25 8 -0.000022540 -0.000482303 -0.000312258 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280164 RMS 0.000872019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003809292 RMS 0.000989002 Search for a saddle point. Step number 20 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01786 0.00181 0.00628 0.00778 0.00944 Eigenvalues --- 0.01054 0.01372 0.01817 0.02357 0.02566 Eigenvalues --- 0.02735 0.03016 0.03158 0.03614 0.03671 Eigenvalues --- 0.03762 0.03791 0.04051 0.04260 0.04474 Eigenvalues --- 0.04715 0.05154 0.05393 0.05858 0.06097 Eigenvalues --- 0.06428 0.06505 0.06908 0.07301 0.07399 Eigenvalues --- 0.07508 0.08997 0.09388 0.09541 0.10320 Eigenvalues --- 0.11944 0.12581 0.13418 0.14670 0.16995 Eigenvalues --- 0.18199 0.22567 0.26409 0.27370 0.28681 Eigenvalues --- 0.31188 0.31636 0.31823 0.31960 0.33339 Eigenvalues --- 0.33734 0.34667 0.35049 0.35386 0.35427 Eigenvalues --- 0.36083 0.37789 0.38778 0.38917 0.41777 Eigenvalues --- 0.43520 0.46324 0.47402 0.54571 0.59050 Eigenvalues --- 0.67705 1.13191 1.20118 1.48673 Eigenvectors required to have negative eigenvalues: R7 R11 D24 D23 D5 1 -0.47941 -0.44734 -0.20939 -0.19474 0.18940 A12 D2 D22 D8 D41 1 0.17867 0.17786 -0.16693 0.16161 -0.16019 RFO step: Lambda0=3.072295461D-06 Lambda=-2.72865951D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01518403 RMS(Int)= 0.00010524 Iteration 2 RMS(Cart)= 0.00012768 RMS(Int)= 0.00004264 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71902 0.00134 0.00000 0.00202 0.00205 2.72107 R2 2.99817 0.00014 0.00000 -0.00086 -0.00084 2.99733 R3 2.12618 0.00003 0.00000 -0.00093 -0.00093 2.12525 R4 2.12252 -0.00163 0.00000 -0.00607 -0.00607 2.11645 R5 2.73169 -0.00009 0.00000 -0.00137 -0.00139 2.73030 R6 2.07076 0.00030 0.00000 -0.00002 -0.00002 2.07074 R7 4.94847 0.00228 0.00000 0.02722 0.02725 4.97572 R8 2.72695 0.00052 0.00000 -0.00233 -0.00233 2.72462 R9 2.72419 0.00029 0.00000 0.00011 0.00010 2.72429 R10 2.06933 -0.00009 0.00000 -0.00052 -0.00052 2.06881 R11 5.19965 0.00269 0.00000 -0.01401 -0.01403 5.18562 R12 2.12550 0.00003 0.00000 0.00002 0.00002 2.12553 R13 2.12319 -0.00187 0.00000 -0.00386 -0.00386 2.11933 R14 2.11944 0.00000 0.00000 0.00035 0.00035 2.11979 R15 2.12614 -0.00003 0.00000 -0.00046 -0.00046 2.12568 R16 2.97803 -0.00117 0.00000 0.00076 0.00073 2.97875 R17 2.11223 0.00003 0.00000 -0.00031 -0.00031 2.11193 R18 2.12742 -0.00002 0.00000 0.00026 0.00026 2.12767 R19 2.05864 0.00012 0.00000 0.00026 0.00026 2.05890 R20 2.56880 0.00225 0.00000 -0.00044 -0.00043 2.56837 R21 2.82005 0.00097 0.00000 0.00122 0.00121 2.82126 R22 2.05772 0.00010 0.00000 -0.00060 -0.00060 2.05712 R23 2.81432 0.00127 0.00000 0.00575 0.00576 2.82007 R24 2.66797 0.00034 0.00000 0.00073 0.00073 2.66870 R25 2.30346 0.00134 0.00000 0.00020 0.00020 2.30366 R26 2.66255 0.00043 0.00000 -0.00055 -0.00056 2.66199 R27 2.30361 0.00053 0.00000 0.00000 0.00000 2.30361 A1 1.96276 -0.00005 0.00000 -0.00027 -0.00030 1.96246 A2 1.92867 -0.00024 0.00000 0.00657 0.00657 1.93524 A3 1.95540 0.00045 0.00000 -0.00984 -0.00984 1.94556 A4 1.81283 0.00052 0.00000 0.00389 0.00389 1.81672 A5 1.90085 -0.00042 0.00000 -0.00020 -0.00025 1.90061 A6 1.89710 -0.00028 0.00000 0.00093 0.00094 1.89804 A7 2.10271 -0.00129 0.00000 -0.00071 -0.00070 2.10201 A8 2.09241 0.00156 0.00000 -0.00247 -0.00253 2.08988 A9 1.81949 0.00273 0.00000 -0.00364 -0.00367 1.81583 A10 2.08778 -0.00024 0.00000 0.00279 0.00271 2.09049 A11 1.76055 -0.00144 0.00000 0.00105 0.00103 1.76158 A12 1.09495 -0.00003 0.00000 -0.01190 -0.01186 1.08310 A13 2.05639 -0.00116 0.00000 0.00219 0.00223 2.05862 A14 2.10466 0.00189 0.00000 0.00052 0.00031 2.10497 A15 1.72193 0.00288 0.00000 0.01143 0.01139 1.73333 A16 2.11907 -0.00067 0.00000 -0.00124 -0.00124 2.11783 A17 1.85417 -0.00150 0.00000 -0.01074 -0.01078 1.84340 A18 1.06951 -0.00018 0.00000 0.01520 0.01529 1.08481 A19 1.95005 0.00015 0.00000 0.00134 0.00131 1.95136 A20 1.81082 0.00042 0.00000 0.00170 0.00173 1.81255 A21 1.92715 -0.00102 0.00000 -0.00841 -0.00842 1.91873 A22 1.94103 -0.00026 0.00000 -0.00139 -0.00139 1.93965 A23 1.95143 0.00091 0.00000 0.00100 0.00100 1.95243 A24 1.87719 -0.00028 0.00000 0.00588 0.00588 1.88307 A25 1.93272 -0.00020 0.00000 -0.00236 -0.00236 1.93035 A26 1.94829 -0.00014 0.00000 0.00183 0.00183 1.95013 A27 1.96144 0.00054 0.00000 0.00121 0.00121 1.96265 A28 1.87425 0.00012 0.00000 0.00055 0.00055 1.87480 A29 1.92842 -0.00021 0.00000 -0.00194 -0.00197 1.92644 A30 1.81371 -0.00013 0.00000 0.00090 0.00093 1.81463 A31 1.93313 0.00038 0.00000 0.00101 0.00095 1.93409 A32 1.97692 -0.00014 0.00000 0.00149 0.00151 1.97843 A33 1.92205 -0.00004 0.00000 -0.00122 -0.00122 1.92083 A34 1.90286 -0.00002 0.00000 0.00091 0.00089 1.90374 A35 1.83069 -0.00025 0.00000 -0.00287 -0.00282 1.82787 A36 1.89203 0.00005 0.00000 0.00036 0.00035 1.89238 A37 1.45346 -0.00156 0.00000 0.00150 0.00165 1.45511 A38 1.80855 0.00015 0.00000 -0.01040 -0.01054 1.79801 A39 1.54882 0.00286 0.00000 0.01525 0.01534 1.56415 A40 2.26231 0.00050 0.00000 0.00549 0.00551 2.26781 A41 2.13577 -0.00038 0.00000 -0.01039 -0.01044 2.12533 A42 1.88092 -0.00022 0.00000 0.00419 0.00420 1.88512 A43 1.82308 -0.00061 0.00000 0.00739 0.00724 1.83032 A44 1.49451 -0.00118 0.00000 -0.00129 -0.00126 1.49325 A45 1.43139 0.00381 0.00000 -0.00306 -0.00297 1.42843 A46 2.26220 0.00060 0.00000 0.00230 0.00233 2.26453 A47 1.88403 -0.00052 0.00000 -0.00453 -0.00457 1.87946 A48 2.13611 -0.00015 0.00000 0.00210 0.00211 2.13822 A49 1.89208 0.00030 0.00000 0.00139 0.00139 1.89347 A50 2.35818 -0.00005 0.00000 0.00299 0.00299 2.36116 A51 2.03284 -0.00024 0.00000 -0.00438 -0.00438 2.02846 A52 1.89289 0.00023 0.00000 -0.00147 -0.00149 1.89140 A53 2.35419 -0.00015 0.00000 0.00116 0.00117 2.35536 A54 2.03609 -0.00007 0.00000 0.00031 0.00032 2.03641 A55 1.87486 0.00021 0.00000 0.00042 0.00041 1.87528 D1 -0.83028 -0.00076 0.00000 0.00051 0.00049 -0.82979 D2 2.28537 0.00018 0.00000 -0.01688 -0.01687 2.26850 D3 1.12518 -0.00123 0.00000 -0.00120 -0.00126 1.12392 D4 1.18664 -0.00030 0.00000 0.00937 0.00938 1.19601 D5 -1.98090 0.00064 0.00000 -0.00802 -0.00799 -1.98888 D6 -3.14108 -0.00077 0.00000 0.00766 0.00762 -3.13346 D7 -2.97823 -0.00051 0.00000 0.00843 0.00842 -2.96982 D8 0.13742 0.00043 0.00000 -0.00896 -0.00895 0.12847 D9 -1.02277 -0.00099 0.00000 0.00672 0.00666 -1.01610 D10 0.20804 -0.00021 0.00000 -0.00306 -0.00306 0.20498 D11 2.30077 -0.00018 0.00000 -0.00301 -0.00300 2.29777 D12 -1.97548 -0.00074 0.00000 0.00094 0.00095 -1.97453 D13 -1.87766 -0.00021 0.00000 -0.01320 -0.01321 -1.89087 D14 0.21506 -0.00019 0.00000 -0.01315 -0.01315 0.20192 D15 2.22200 -0.00075 0.00000 -0.00919 -0.00919 2.21281 D16 2.38626 0.00003 0.00000 -0.01611 -0.01613 2.37013 D17 -1.80420 0.00006 0.00000 -0.01606 -0.01607 -1.82026 D18 0.20274 -0.00050 0.00000 -0.01211 -0.01211 0.19063 D19 2.68787 0.00114 0.00000 0.00287 0.00285 2.69072 D20 -1.50802 0.00107 0.00000 0.00318 0.00317 -1.50486 D21 0.52184 0.00116 0.00000 0.00630 0.00632 0.52817 D22 -0.42785 0.00018 0.00000 0.02029 0.02030 -0.40755 D23 1.65944 0.00011 0.00000 0.02060 0.02061 1.68005 D24 -2.59387 0.00020 0.00000 0.02372 0.02377 -2.57010 D25 0.70135 -0.00062 0.00000 0.00699 0.00702 0.70837 D26 2.78864 -0.00069 0.00000 0.00731 0.00733 2.79598 D27 -1.46467 -0.00060 0.00000 0.01042 0.01049 -1.45418 D28 2.80779 0.00107 0.00000 -0.02788 -0.02785 2.77994 D29 -1.22029 0.00125 0.00000 -0.02237 -0.02229 -1.24258 D30 0.66439 0.00174 0.00000 -0.01486 -0.01487 0.64952 D31 -1.28387 0.00012 0.00000 -0.02972 -0.02969 -1.31357 D32 0.97123 0.00031 0.00000 -0.02421 -0.02414 0.94709 D33 2.85591 0.00080 0.00000 -0.01670 -0.01672 2.83919 D34 0.77306 0.00054 0.00000 -0.02643 -0.02643 0.74663 D35 3.02816 0.00073 0.00000 -0.02092 -0.02087 3.00729 D36 -1.37034 0.00122 0.00000 -0.01341 -0.01345 -1.38379 D37 0.70000 0.00071 0.00000 -0.00040 -0.00037 0.69963 D38 -1.31440 0.00026 0.00000 -0.00247 -0.00247 -1.31687 D39 2.87000 0.00017 0.00000 -0.00969 -0.00970 2.86030 D40 -2.35873 -0.00009 0.00000 -0.02020 -0.02018 -2.37892 D41 1.91005 -0.00055 0.00000 -0.02227 -0.02228 1.88777 D42 -0.18874 -0.00064 0.00000 -0.02949 -0.02951 -0.21825 D43 -1.28249 0.00112 0.00000 0.00426 0.00432 -1.27817 D44 2.98629 0.00067 0.00000 0.00219 0.00223 2.98851 D45 0.88750 0.00058 0.00000 -0.00503 -0.00500 0.88250 D46 -1.01205 -0.00063 0.00000 0.00752 0.00749 -1.00456 D47 3.12692 -0.00080 0.00000 0.00448 0.00450 3.13142 D48 1.00502 -0.00074 0.00000 0.00387 0.00389 1.00891 D49 2.04597 0.00031 0.00000 0.02758 0.02753 2.07351 D50 -0.09825 0.00014 0.00000 0.02454 0.02454 -0.07370 D51 -2.22015 0.00021 0.00000 0.02394 0.02393 -2.19622 D52 0.89612 0.00136 0.00000 0.01560 0.01549 0.91161 D53 -1.24810 0.00119 0.00000 0.01256 0.01250 -1.23560 D54 2.91318 0.00126 0.00000 0.01195 0.01189 2.92507 D55 0.97918 -0.00082 0.00000 -0.02811 -0.02823 0.95095 D56 -3.03783 -0.00059 0.00000 -0.02522 -0.02530 -3.06312 D57 -0.88079 -0.00119 0.00000 -0.02221 -0.02230 -0.90309 D58 -1.15740 -0.00026 0.00000 -0.03165 -0.03171 -1.18912 D59 1.10877 -0.00004 0.00000 -0.02876 -0.02877 1.08000 D60 -3.01737 -0.00064 0.00000 -0.02575 -0.02578 -3.04315 D61 3.07760 -0.00019 0.00000 -0.03592 -0.03588 3.04173 D62 -0.93940 0.00004 0.00000 -0.03302 -0.03294 -0.97234 D63 1.21764 -0.00056 0.00000 -0.03001 -0.02994 1.18769 D64 0.37675 -0.00031 0.00000 -0.01021 -0.01022 0.36652 D65 2.56334 -0.00023 0.00000 -0.00697 -0.00701 2.55633 D66 -1.69648 -0.00031 0.00000 -0.00761 -0.00764 -1.70411 D67 -1.79166 -0.00029 0.00000 -0.00655 -0.00654 -1.79820 D68 0.39493 -0.00022 0.00000 -0.00332 -0.00332 0.39161 D69 2.41830 -0.00030 0.00000 -0.00396 -0.00395 2.41435 D70 2.48591 -0.00027 0.00000 -0.00679 -0.00678 2.47913 D71 -1.61069 -0.00020 0.00000 -0.00356 -0.00356 -1.61425 D72 0.41268 -0.00028 0.00000 -0.00420 -0.00419 0.40849 D73 0.12336 -0.00025 0.00000 0.02349 0.02347 0.14682 D74 -1.55886 0.00165 0.00000 0.01805 0.01806 -1.54080 D75 1.62676 0.00354 0.00000 0.02139 0.02137 1.64813 D76 1.73842 -0.00205 0.00000 0.01829 0.01827 1.75669 D77 0.05620 -0.00015 0.00000 0.01285 0.01287 0.06907 D78 -3.04137 0.00174 0.00000 0.01619 0.01618 -3.02519 D79 -1.50138 -0.00334 0.00000 0.00937 0.00936 -1.49202 D80 3.09959 -0.00143 0.00000 0.00394 0.00395 3.10354 D81 0.00202 0.00045 0.00000 0.00728 0.00727 0.00929 D82 -1.81527 -0.00155 0.00000 -0.00151 -0.00149 -1.81676 D83 1.32031 -0.00040 0.00000 -0.00173 -0.00173 1.31858 D84 3.05029 -0.00159 0.00000 -0.01437 -0.01431 3.03598 D85 -0.09732 -0.00043 0.00000 -0.01460 -0.01455 -0.11187 D86 -0.00176 -0.00048 0.00000 -0.00725 -0.00727 -0.00903 D87 3.13381 0.00068 0.00000 -0.00748 -0.00751 3.12630 D88 1.79046 0.00025 0.00000 0.00217 0.00209 1.79255 D89 -1.33554 -0.00067 0.00000 0.00218 0.00210 -1.33344 D90 -0.00164 -0.00029 0.00000 -0.00502 -0.00498 -0.00662 D91 -3.12764 -0.00121 0.00000 -0.00501 -0.00497 -3.13261 D92 -3.10308 0.00141 0.00000 -0.00199 -0.00198 -3.10506 D93 0.05411 0.00049 0.00000 -0.00199 -0.00198 0.05214 D94 0.00051 -0.00001 0.00000 0.00038 0.00036 0.00086 D95 3.12981 0.00071 0.00000 0.00044 0.00041 3.13022 D96 0.00070 0.00029 0.00000 0.00398 0.00400 0.00470 D97 -3.13612 -0.00063 0.00000 0.00416 0.00418 -3.13193 Item Value Threshold Converged? Maximum Force 0.003809 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.059597 0.001800 NO RMS Displacement 0.015215 0.001200 NO Predicted change in Energy=-1.385459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570024 -0.816721 -0.659398 2 6 0 1.443123 -1.295172 0.098612 3 6 0 1.547127 1.385107 -0.027647 4 6 0 2.537683 0.755664 -0.865143 5 1 0 3.532085 -1.000817 -0.106814 6 1 0 2.630088 -1.312541 -1.661845 7 1 0 3.575526 1.085476 -0.583655 8 1 0 2.381868 0.996314 -1.949385 9 6 0 1.056047 -0.640241 1.326909 10 1 0 -0.035315 -0.799025 1.531919 11 1 0 1.626272 -1.040577 2.210023 12 6 0 1.395123 0.899135 1.321066 13 1 0 0.615012 1.447201 1.904198 14 1 0 2.373363 0.978886 1.872765 15 1 0 0.893036 2.166053 -0.428657 16 1 0 0.851081 -2.136080 -0.279693 17 6 0 -0.631107 -0.754679 -1.430549 18 1 0 -1.115702 -1.522227 -0.827972 19 6 0 -0.721743 0.599380 -1.356185 20 1 0 -1.254710 1.223067 -0.640667 21 6 0 0.019061 1.167933 -2.520218 22 6 0 0.180638 -1.097466 -2.635726 23 8 0 0.554525 0.100978 -3.274695 24 8 0 0.259750 2.290835 -2.929150 25 8 0 0.567909 -2.134146 -3.146917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439930 0.000000 3 C 2.508679 2.685266 0.000000 4 C 1.586118 2.516508 1.441804 0.000000 5 H 1.124634 2.119577 3.104667 2.156183 0.000000 6 H 1.119976 2.123298 3.334773 2.218275 1.824525 7 H 2.152934 3.268045 2.124459 1.124780 2.140533 8 H 2.233062 3.213478 2.130969 1.121504 2.950694 9 C 2.503734 1.444810 2.485561 2.991469 2.883806 10 H 3.404405 2.118091 3.115573 3.844903 3.930968 11 H 3.028919 2.134577 3.301117 3.676112 3.000239 12 C 2.871722 2.512306 1.441631 2.470938 3.196133 13 H 3.939472 3.386226 2.145861 3.441532 4.306539 14 H 3.110422 3.030562 2.111693 2.751903 3.029949 15 H 3.429645 3.544105 1.094769 2.210108 4.134878 16 H 2.199919 1.095789 3.598161 3.398464 2.916588 17 C 3.293290 2.633039 3.360286 3.555566 4.375503 18 H 3.756425 2.730878 4.022905 4.305507 4.732214 19 C 3.650560 3.223726 2.744112 3.299910 4.713450 20 H 4.334706 3.763823 2.872689 3.827675 5.305098 21 C 3.729465 3.866924 2.931733 3.041824 4.782188 22 C 3.113496 3.018204 3.851303 3.482056 4.199635 23 O 3.426979 3.757397 3.630092 3.188647 4.485006 24 O 4.488434 4.840161 3.300970 3.435964 5.432193 25 O 3.454247 3.464582 4.803525 4.175823 4.394655 6 7 8 9 10 6 H 0.000000 7 H 2.794071 0.000000 8 H 2.339894 1.816036 0.000000 9 C 3.444161 3.602240 3.894896 0.000000 10 H 4.191444 4.589681 4.602770 1.121745 0.000000 11 H 4.009111 4.015511 4.692603 1.124863 1.810814 12 C 3.913363 2.901180 3.417449 1.576289 2.230327 13 H 4.938965 3.883929 4.263236 2.210247 2.367921 14 H 4.220191 2.736888 3.822199 2.157511 3.013117 15 H 4.079058 2.896104 2.428481 3.314192 3.673878 16 H 2.398630 4.230061 3.865626 2.204703 2.419784 17 C 3.316640 4.668957 3.523235 3.234681 3.022110 18 H 3.843209 5.372841 4.453494 3.184007 2.694317 19 C 3.870872 4.393133 3.184626 3.449086 3.281443 20 H 4.750134 4.832532 3.871545 3.561302 3.208724 21 C 3.702299 4.050372 2.436833 4.375525 4.504630 22 C 2.644713 4.527858 3.114545 4.083855 4.183894 23 O 2.984507 4.163817 2.428426 4.687823 4.925591 24 O 4.495429 4.236579 2.671911 5.228703 5.434651 25 O 2.670778 5.097258 3.811077 4.741850 4.902849 11 12 13 14 15 11 H 0.000000 12 C 2.146197 0.000000 13 H 2.702817 1.117584 0.000000 14 H 2.179477 1.125916 1.819920 0.000000 15 H 4.216959 2.217814 2.456880 2.982830 0.000000 16 H 2.828380 3.474326 4.202977 4.080861 4.304915 17 C 4.293165 3.796326 4.185885 4.789987 3.443469 18 H 4.120658 4.097023 4.390630 5.071796 4.218754 19 C 4.573891 3.426171 3.624337 4.488856 2.433575 20 H 4.642260 3.312845 3.165823 4.420394 2.355204 21 C 5.462218 4.089163 4.473098 4.987663 2.476833 22 C 5.057112 4.595388 5.222541 5.426396 4.003651 23 O 5.703851 4.739691 5.351347 5.529488 3.532570 24 O 6.275093 4.614134 4.919267 5.408046 2.582458 25 O 5.568916 5.463327 6.192094 6.176393 5.097681 16 17 18 19 20 16 H 0.000000 17 C 2.330154 0.000000 18 H 2.132055 1.089523 0.000000 19 C 3.333970 1.359125 2.221583 0.000000 20 H 3.981021 2.219071 2.755186 1.088580 0.000000 21 C 4.077831 2.303592 3.374662 1.492319 2.271178 22 C 2.660658 1.492945 2.264707 2.308854 3.380143 23 O 3.749987 2.353454 3.378003 2.357529 3.386816 24 O 5.192963 3.509215 4.565770 2.509695 2.944635 25 O 2.881173 2.507287 2.930272 3.513131 4.568820 21 22 23 24 25 21 C 0.000000 22 C 2.274089 0.000000 23 O 1.412215 1.408666 0.000000 24 O 1.219043 3.401902 2.236463 0.000000 25 O 3.405541 1.219016 2.238813 4.441040 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.116629 0.954788 1.318833 2 6 0 1.382068 1.359247 -0.037395 3 6 0 1.359950 -1.308831 0.265128 4 6 0 0.946482 -0.615850 1.459958 5 1 0 1.988094 1.196933 1.987202 6 1 0 0.201343 1.456697 1.724646 7 1 0 1.606333 -0.880965 2.331417 8 1 0 -0.110929 -0.862208 1.740956 9 6 0 2.385986 0.677323 -0.821361 10 1 0 2.159678 0.766791 -1.916392 11 1 0 3.410689 1.109661 -0.652882 12 6 0 2.540637 -0.837777 -0.414863 13 1 0 2.796604 -1.435528 -1.323801 14 1 0 3.422856 -0.857944 0.284402 15 1 0 0.757579 -2.127870 -0.140882 16 1 0 0.790655 2.162681 -0.490692 17 6 0 -0.806473 0.694996 -1.341984 18 1 0 -0.447936 1.428708 -2.063217 19 6 0 -0.743943 -0.662320 -1.373716 20 1 0 -0.270418 -1.320506 -2.100058 21 6 0 -1.529314 -1.179538 -0.214969 22 6 0 -1.621930 1.091902 -0.156074 23 8 0 -2.047111 -0.078670 0.502197 24 8 0 -1.793537 -2.283814 0.228681 25 8 0 -1.969989 2.152473 0.333867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1633773 0.7730638 0.6249125 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 484.9489196245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004235 -0.000600 -0.000016 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.437277782072E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000912922 0.000523558 0.002144320 2 6 -0.001191395 -0.000245893 -0.001094604 3 6 -0.000819207 -0.000016229 -0.000464860 4 6 0.001114521 -0.000976579 0.001102201 5 1 -0.000002746 -0.000174838 -0.000068307 6 1 0.001117879 -0.000248164 -0.000599231 7 1 -0.000036148 0.000066369 -0.000002636 8 1 0.001593415 0.000036989 0.000183623 9 6 0.000353727 -0.000034287 0.000551487 10 1 0.000140640 -0.000221028 0.000668411 11 1 0.000616915 0.000112034 -0.000330466 12 6 -0.000127059 -0.000594984 -0.000025858 13 1 -0.000447236 -0.000068780 -0.000513285 14 1 -0.000301498 0.000334467 0.000544836 15 1 -0.000119298 0.000539506 0.000832195 16 1 0.000365646 -0.000503004 -0.000062630 17 6 -0.000186136 -0.001051762 0.000289183 18 1 -0.000100967 0.000650378 0.000974843 19 6 0.002525851 0.001252226 -0.001326214 20 1 -0.000270146 0.000314905 -0.000292173 21 6 -0.001270462 -0.000520288 -0.000434262 22 6 -0.001233213 -0.000014607 -0.000694481 23 8 -0.001343532 0.000167575 -0.000826066 24 8 -0.001133330 0.000993189 -0.000521762 25 8 -0.000159142 -0.000320754 -0.000034264 ------------------------------------------------------------------- Cartesian Forces: Max 0.002525851 RMS 0.000757008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003419829 RMS 0.000874813 Search for a saddle point. Step number 21 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01713 0.00128 0.00657 0.00826 0.00964 Eigenvalues --- 0.01092 0.01362 0.01789 0.02345 0.02558 Eigenvalues --- 0.02750 0.03020 0.03156 0.03615 0.03676 Eigenvalues --- 0.03762 0.03790 0.04043 0.04260 0.04477 Eigenvalues --- 0.04710 0.05165 0.05388 0.05870 0.06098 Eigenvalues --- 0.06430 0.06516 0.06912 0.07297 0.07414 Eigenvalues --- 0.07508 0.08999 0.09381 0.09527 0.10315 Eigenvalues --- 0.11930 0.12589 0.13422 0.14665 0.17007 Eigenvalues --- 0.18241 0.22558 0.26395 0.27356 0.28676 Eigenvalues --- 0.31204 0.31636 0.31824 0.31959 0.33342 Eigenvalues --- 0.33735 0.34675 0.35050 0.35388 0.35430 Eigenvalues --- 0.36085 0.37791 0.38780 0.38912 0.41775 Eigenvalues --- 0.43537 0.46325 0.47395 0.54545 0.59032 Eigenvalues --- 0.67694 1.13000 1.20114 1.47615 Eigenvectors required to have negative eigenvalues: R7 R11 D24 D23 D5 1 -0.46523 -0.46234 -0.19486 -0.18202 0.18117 D41 A12 D2 D42 D40 1 -0.17578 0.16843 0.16635 -0.16453 -0.16404 RFO step: Lambda0=3.023726755D-06 Lambda=-3.93022868D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03246548 RMS(Int)= 0.00047473 Iteration 2 RMS(Cart)= 0.00059350 RMS(Int)= 0.00017769 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00017769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72107 0.00096 0.00000 -0.00190 -0.00183 2.71924 R2 2.99733 0.00033 0.00000 -0.00357 -0.00359 2.99374 R3 2.12525 -0.00001 0.00000 -0.00038 -0.00038 2.12487 R4 2.11645 0.00071 0.00000 0.00757 0.00757 2.12401 R5 2.73030 0.00008 0.00000 -0.00236 -0.00234 2.72796 R6 2.07074 0.00021 0.00000 0.00160 0.00160 2.07234 R7 4.97572 0.00211 0.00000 0.07074 0.07093 5.04665 R8 2.72462 0.00163 0.00000 0.00459 0.00453 2.72915 R9 2.72429 -0.00003 0.00000 -0.00215 -0.00222 2.72207 R10 2.06881 0.00015 0.00000 0.00033 0.00033 2.06914 R11 5.18562 0.00219 0.00000 -0.04025 -0.04041 5.14521 R12 2.12553 -0.00001 0.00000 0.00028 0.00028 2.12580 R13 2.11933 -0.00039 0.00000 0.00651 0.00651 2.12584 R14 2.11979 0.00002 0.00000 0.00018 0.00018 2.11997 R15 2.12568 0.00001 0.00000 -0.00009 -0.00009 2.12559 R16 2.97875 -0.00107 0.00000 0.00275 0.00270 2.98145 R17 2.11193 0.00001 0.00000 0.00029 0.00029 2.11221 R18 2.12767 0.00003 0.00000 0.00046 0.00046 2.12813 R19 2.05890 0.00013 0.00000 -0.00013 -0.00013 2.05877 R20 2.56837 0.00174 0.00000 -0.00079 -0.00077 2.56761 R21 2.82126 0.00002 0.00000 -0.00252 -0.00255 2.81871 R22 2.05712 0.00012 0.00000 0.00052 0.00052 2.05764 R23 2.82007 -0.00050 0.00000 -0.00363 -0.00362 2.81645 R24 2.66870 -0.00012 0.00000 -0.00148 -0.00144 2.66726 R25 2.30366 0.00087 0.00000 -0.00006 -0.00006 2.30360 R26 2.66199 0.00032 0.00000 0.00109 0.00111 2.66310 R27 2.30361 0.00024 0.00000 -0.00035 -0.00035 2.30326 A1 1.96246 -0.00016 0.00000 -0.00493 -0.00505 1.95741 A2 1.93524 -0.00046 0.00000 0.00133 0.00138 1.93663 A3 1.94556 0.00093 0.00000 0.00728 0.00728 1.95284 A4 1.81672 0.00053 0.00000 0.00664 0.00676 1.82348 A5 1.90061 -0.00055 0.00000 -0.00454 -0.00456 1.89605 A6 1.89804 -0.00035 0.00000 -0.00615 -0.00617 1.89188 A7 2.10201 -0.00078 0.00000 0.00954 0.00942 2.11143 A8 2.08988 0.00133 0.00000 -0.00874 -0.00911 2.08076 A9 1.81583 0.00245 0.00000 -0.01073 -0.01069 1.80514 A10 2.09049 -0.00051 0.00000 -0.00255 -0.00299 2.08750 A11 1.76158 -0.00145 0.00000 -0.00826 -0.00832 1.75326 A12 1.08310 0.00008 0.00000 -0.02412 -0.02410 1.05899 A13 2.05862 -0.00116 0.00000 0.00126 0.00130 2.05991 A14 2.10497 0.00171 0.00000 -0.00223 -0.00354 2.10143 A15 1.73333 0.00243 0.00000 0.02515 0.02519 1.75852 A16 2.11783 -0.00051 0.00000 0.00380 0.00394 2.12177 A17 1.84340 -0.00121 0.00000 -0.02240 -0.02264 1.82075 A18 1.08481 -0.00019 0.00000 0.03911 0.03954 1.12435 A19 1.95136 0.00005 0.00000 0.00991 0.00977 1.96113 A20 1.81255 0.00035 0.00000 -0.00191 -0.00170 1.81086 A21 1.91873 -0.00053 0.00000 0.00604 0.00596 1.92470 A22 1.93965 -0.00019 0.00000 -0.00478 -0.00479 1.93486 A23 1.95243 0.00068 0.00000 -0.00813 -0.00811 1.94432 A24 1.88307 -0.00042 0.00000 -0.00088 -0.00094 1.88213 A25 1.93035 0.00004 0.00000 0.00019 0.00016 1.93051 A26 1.95013 -0.00020 0.00000 0.00155 0.00158 1.95171 A27 1.96265 0.00033 0.00000 0.00115 0.00114 1.96379 A28 1.87480 0.00005 0.00000 -0.00069 -0.00069 1.87411 A29 1.92644 -0.00021 0.00000 -0.00300 -0.00305 1.92340 A30 1.81463 -0.00003 0.00000 0.00070 0.00076 1.81539 A31 1.93409 0.00050 0.00000 0.00466 0.00442 1.93851 A32 1.97843 -0.00029 0.00000 -0.00149 -0.00139 1.97704 A33 1.92083 0.00000 0.00000 0.00049 0.00052 1.92135 A34 1.90374 -0.00006 0.00000 -0.00069 -0.00069 1.90305 A35 1.82787 -0.00022 0.00000 -0.00298 -0.00283 1.82504 A36 1.89238 0.00006 0.00000 -0.00020 -0.00024 1.89214 A37 1.45511 -0.00146 0.00000 -0.01965 -0.01971 1.43540 A38 1.79801 0.00030 0.00000 -0.01636 -0.01672 1.78129 A39 1.56415 0.00257 0.00000 0.02522 0.02543 1.58958 A40 2.26781 0.00031 0.00000 -0.00463 -0.00498 2.26283 A41 2.12533 0.00022 0.00000 0.00889 0.00902 2.13435 A42 1.88512 -0.00063 0.00000 -0.00245 -0.00240 1.88272 A43 1.83032 -0.00059 0.00000 0.01137 0.01089 1.84120 A44 1.49325 -0.00115 0.00000 -0.00944 -0.00915 1.48410 A45 1.42843 0.00342 0.00000 -0.01106 -0.01089 1.41754 A46 2.26453 0.00029 0.00000 -0.00657 -0.00654 2.25800 A47 1.87946 0.00015 0.00000 0.00322 0.00317 1.88263 A48 2.13822 -0.00050 0.00000 0.00388 0.00382 2.14205 A49 1.89347 0.00014 0.00000 -0.00147 -0.00148 1.89199 A50 2.36116 -0.00071 0.00000 -0.00305 -0.00306 2.35810 A51 2.02846 0.00059 0.00000 0.00462 0.00461 2.03308 A52 1.89140 0.00025 0.00000 0.00071 0.00065 1.89205 A53 2.35536 -0.00037 0.00000 -0.00124 -0.00121 2.35414 A54 2.03641 0.00013 0.00000 0.00051 0.00053 2.03695 A55 1.87528 0.00009 0.00000 -0.00010 -0.00009 1.87519 D1 -0.82979 -0.00063 0.00000 0.01472 0.01463 -0.81516 D2 2.26850 0.00030 0.00000 -0.03221 -0.03223 2.23627 D3 1.12392 -0.00106 0.00000 0.00122 0.00093 1.12485 D4 1.19601 -0.00037 0.00000 0.02079 0.02080 1.21681 D5 -1.98888 0.00056 0.00000 -0.02614 -0.02606 -2.01494 D6 -3.13346 -0.00080 0.00000 0.00729 0.00710 -3.12635 D7 -2.96982 -0.00049 0.00000 0.01886 0.01890 -2.95092 D8 0.12847 0.00044 0.00000 -0.02807 -0.02796 0.10051 D9 -1.01610 -0.00092 0.00000 0.00536 0.00520 -1.01090 D10 0.20498 -0.00033 0.00000 -0.02113 -0.02110 0.18388 D11 2.29777 -0.00032 0.00000 -0.02289 -0.02281 2.27496 D12 -1.97453 -0.00085 0.00000 -0.02221 -0.02213 -1.99666 D13 -1.89087 -0.00002 0.00000 -0.02426 -0.02428 -1.91515 D14 0.20192 -0.00001 0.00000 -0.02601 -0.02600 0.17592 D15 2.21281 -0.00054 0.00000 -0.02534 -0.02532 2.18749 D16 2.37013 0.00036 0.00000 -0.01852 -0.01855 2.35158 D17 -1.82026 0.00037 0.00000 -0.02027 -0.02027 -1.84053 D18 0.19063 -0.00016 0.00000 -0.01960 -0.01959 0.17104 D19 2.69072 0.00113 0.00000 0.00839 0.00832 2.69905 D20 -1.50486 0.00109 0.00000 0.00867 0.00860 -1.49625 D21 0.52817 0.00114 0.00000 0.01133 0.01135 0.53952 D22 -0.40755 0.00015 0.00000 0.05549 0.05551 -0.35204 D23 1.68005 0.00011 0.00000 0.05577 0.05579 1.73584 D24 -2.57010 0.00015 0.00000 0.05843 0.05854 -2.51157 D25 0.70837 -0.00052 0.00000 0.02333 0.02341 0.73179 D26 2.79598 -0.00056 0.00000 0.02361 0.02369 2.81967 D27 -1.45418 -0.00051 0.00000 0.02627 0.02644 -1.42774 D28 2.77994 0.00105 0.00000 -0.02992 -0.03006 2.74989 D29 -1.24258 0.00108 0.00000 -0.03934 -0.03910 -1.28168 D30 0.64952 0.00108 0.00000 -0.03691 -0.03691 0.61261 D31 -1.31357 0.00055 0.00000 -0.02744 -0.02760 -1.34117 D32 0.94709 0.00059 0.00000 -0.03686 -0.03665 0.91045 D33 2.83919 0.00058 0.00000 -0.03444 -0.03445 2.80474 D34 0.74663 0.00069 0.00000 -0.02468 -0.02484 0.72179 D35 3.00729 0.00073 0.00000 -0.03410 -0.03388 2.97341 D36 -1.38379 0.00072 0.00000 -0.03168 -0.03169 -1.41548 D37 0.69963 0.00062 0.00000 0.00157 0.00169 0.70132 D38 -1.31687 0.00027 0.00000 0.00080 0.00078 -1.31609 D39 2.86030 0.00047 0.00000 0.01084 0.01074 2.87105 D40 -2.37892 -0.00002 0.00000 -0.04883 -0.04858 -2.42749 D41 1.88777 -0.00037 0.00000 -0.04959 -0.04949 1.83828 D42 -0.21825 -0.00016 0.00000 -0.03956 -0.03952 -0.25777 D43 -1.27817 0.00097 0.00000 0.01170 0.01204 -1.26613 D44 2.98851 0.00062 0.00000 0.01093 0.01113 2.99964 D45 0.88250 0.00083 0.00000 0.02097 0.02110 0.90359 D46 -1.00456 -0.00052 0.00000 0.02428 0.02421 -0.98035 D47 3.13142 -0.00062 0.00000 0.02273 0.02276 -3.12901 D48 1.00891 -0.00050 0.00000 0.02366 0.02365 1.03256 D49 2.07351 0.00020 0.00000 0.07484 0.07480 2.14831 D50 -0.07370 0.00010 0.00000 0.07329 0.07336 -0.00035 D51 -2.19622 0.00023 0.00000 0.07422 0.07425 -2.12197 D52 0.91161 0.00110 0.00000 0.04102 0.04076 0.95237 D53 -1.23560 0.00101 0.00000 0.03947 0.03932 -1.19629 D54 2.92507 0.00113 0.00000 0.04040 0.04021 2.96528 D55 0.95095 -0.00049 0.00000 -0.05268 -0.05306 0.89789 D56 -3.06312 -0.00059 0.00000 -0.06080 -0.06118 -3.12431 D57 -0.90309 -0.00149 0.00000 -0.05260 -0.05292 -0.95600 D58 -1.18912 0.00018 0.00000 -0.05668 -0.05671 -1.24582 D59 1.08000 0.00009 0.00000 -0.06480 -0.06483 1.01517 D60 -3.04315 -0.00082 0.00000 -0.05660 -0.05657 -3.09972 D61 3.04173 0.00022 0.00000 -0.07260 -0.07219 2.96954 D62 -0.97234 0.00012 0.00000 -0.08072 -0.08032 -1.05266 D63 1.18769 -0.00078 0.00000 -0.07252 -0.07205 1.11564 D64 0.36652 -0.00013 0.00000 -0.02352 -0.02360 0.34292 D65 2.55633 -0.00019 0.00000 -0.02268 -0.02278 2.53355 D66 -1.70411 -0.00026 0.00000 -0.02475 -0.02481 -1.72893 D67 -1.79820 -0.00026 0.00000 -0.02235 -0.02235 -1.82055 D68 0.39161 -0.00031 0.00000 -0.02151 -0.02153 0.37008 D69 2.41435 -0.00038 0.00000 -0.02358 -0.02357 2.39078 D70 2.47913 -0.00021 0.00000 -0.02059 -0.02059 2.45854 D71 -1.61425 -0.00026 0.00000 -0.01974 -0.01977 -1.63402 D72 0.40849 -0.00033 0.00000 -0.02182 -0.02180 0.38669 D73 0.14682 -0.00054 0.00000 0.03725 0.03727 0.18409 D74 -1.54080 0.00142 0.00000 0.04251 0.04261 -1.49818 D75 1.64813 0.00301 0.00000 0.02954 0.02959 1.67772 D76 1.75669 -0.00214 0.00000 -0.00398 -0.00400 1.75269 D77 0.06907 -0.00018 0.00000 0.00129 0.00135 0.07042 D78 -3.02519 0.00141 0.00000 -0.01169 -0.01167 -3.03686 D79 -1.49202 -0.00326 0.00000 0.01618 0.01612 -1.47590 D80 3.10354 -0.00130 0.00000 0.02144 0.02147 3.12501 D81 0.00929 0.00029 0.00000 0.00847 0.00844 0.01773 D82 -1.81676 -0.00146 0.00000 -0.00019 0.00007 -1.81669 D83 1.31858 -0.00047 0.00000 -0.00473 -0.00452 1.31406 D84 3.03598 -0.00133 0.00000 0.00803 0.00809 3.04408 D85 -0.11187 -0.00034 0.00000 0.00349 0.00350 -0.10837 D86 -0.00903 -0.00033 0.00000 -0.00922 -0.00926 -0.01829 D87 3.12630 0.00065 0.00000 -0.01376 -0.01385 3.11245 D88 1.79255 0.00022 0.00000 0.00344 0.00307 1.79561 D89 -1.33344 -0.00071 0.00000 -0.00602 -0.00632 -1.33976 D90 -0.00662 -0.00015 0.00000 -0.00504 -0.00495 -0.01157 D91 -3.13261 -0.00108 0.00000 -0.01450 -0.01434 3.13624 D92 -3.10506 0.00127 0.00000 -0.01653 -0.01658 -3.12163 D93 0.05214 0.00034 0.00000 -0.02598 -0.02596 0.02618 D94 0.00086 -0.00006 0.00000 -0.00083 -0.00095 -0.00009 D95 3.13022 0.00066 0.00000 0.00652 0.00638 3.13660 D96 0.00470 0.00024 0.00000 0.00590 0.00601 0.01071 D97 -3.13193 -0.00054 0.00000 0.00950 0.00966 -3.12227 Item Value Threshold Converged? Maximum Force 0.003420 0.000450 NO RMS Force 0.000875 0.000300 NO Maximum Displacement 0.108545 0.001800 NO RMS Displacement 0.032573 0.001200 NO Predicted change in Energy=-2.193249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585800 -0.845459 -0.643167 2 6 0 1.460804 -1.307686 0.125818 3 6 0 1.548641 1.372125 -0.057315 4 6 0 2.552397 0.722465 -0.867339 5 1 0 3.550461 -1.030705 -0.095936 6 1 0 2.644035 -1.350439 -1.645631 7 1 0 3.584639 1.057101 -0.570768 8 1 0 2.414277 0.957388 -1.958779 9 6 0 1.060700 -0.631817 1.337025 10 1 0 -0.028700 -0.802765 1.543207 11 1 0 1.633971 -1.001826 2.231262 12 6 0 1.371550 0.914453 1.296972 13 1 0 0.567280 1.462372 1.846759 14 1 0 2.333832 1.024892 1.871473 15 1 0 0.937481 2.179377 -0.474124 16 1 0 0.850834 -2.132923 -0.260868 17 6 0 -0.629376 -0.764627 -1.445232 18 1 0 -1.095790 -1.544544 -0.844314 19 6 0 -0.723008 0.586471 -1.336225 20 1 0 -1.238814 1.184911 -0.586945 21 6 0 -0.006228 1.189513 -2.495477 22 6 0 0.172231 -1.070983 -2.665245 23 8 0 0.525770 0.145578 -3.282481 24 8 0 0.209546 2.325502 -2.881434 25 8 0 0.568429 -2.092038 -3.200059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438961 0.000000 3 C 2.517260 2.687497 0.000000 4 C 1.584221 2.509871 1.444203 0.000000 5 H 1.124433 2.119567 3.127677 2.159815 0.000000 6 H 1.123979 2.130703 3.336913 2.216093 1.823566 7 H 2.150037 3.253940 2.123243 1.124926 2.141394 8 H 2.238418 3.222611 2.130000 1.124948 2.951883 9 C 2.508532 1.443573 2.489589 2.986379 2.900241 10 H 3.408469 2.117206 3.127271 3.846963 3.943240 11 H 3.031959 2.134581 3.298562 3.663061 3.014900 12 C 2.887184 2.513458 1.440457 2.472954 3.235968 13 H 3.949714 3.381309 2.143994 3.443034 4.346133 14 H 3.144061 3.041449 2.111236 2.764114 3.094570 15 H 3.448937 3.576787 1.094944 2.210241 4.156359 16 H 2.194042 1.096633 3.579626 3.378811 2.920630 17 C 3.314694 2.670574 3.351982 3.559366 4.400277 18 H 3.752770 2.744709 4.014889 4.295245 4.734105 19 C 3.671370 3.239511 2.722729 3.311590 4.734566 20 H 4.330501 3.742861 2.843495 3.829590 5.299736 21 C 3.780314 3.906325 2.897516 3.068474 4.830860 22 C 3.156735 3.083258 3.829435 3.480534 4.244457 23 O 3.491683 3.821356 3.598941 3.205141 4.548237 24 O 4.550979 4.879473 3.267682 3.480697 5.494072 25 O 3.487326 3.531713 4.778920 4.159224 4.433343 6 7 8 9 10 6 H 0.000000 7 H 2.799342 0.000000 8 H 2.340282 1.818314 0.000000 9 C 3.452477 3.586417 3.901290 0.000000 10 H 4.196683 4.580853 4.618461 1.121841 0.000000 11 H 4.021450 3.986936 4.690826 1.124815 1.810393 12 C 3.925285 2.899407 3.418923 1.577715 2.229388 13 H 4.941822 3.887562 4.260109 2.211091 2.361818 14 H 4.255402 2.744102 3.831692 2.156660 3.004937 15 H 4.091987 2.876854 2.424538 3.346379 3.727775 16 H 2.396960 4.212598 3.857108 2.202413 2.407818 17 C 3.331449 4.673468 3.534529 3.258059 3.048448 18 H 3.829631 5.361883 4.452220 3.200274 2.718303 19 C 3.896708 4.400368 3.219893 3.436874 3.271570 20 H 4.756610 4.825173 3.908807 3.505699 3.154803 21 C 3.767956 4.076317 2.490135 4.375346 4.503405 22 C 2.688406 4.534325 3.104860 4.123154 4.221774 23 O 3.066658 4.188190 2.444930 4.714904 4.949147 24 O 4.578918 4.282437 2.753882 5.221646 5.424045 25 O 2.697102 5.091932 3.774511 4.791628 4.951501 11 12 13 14 15 11 H 0.000000 12 C 2.147997 0.000000 13 H 2.712554 1.117735 0.000000 14 H 2.174129 1.126160 1.820084 0.000000 15 H 4.233706 2.219286 2.457162 2.963859 0.000000 16 H 2.846647 3.461865 4.177157 4.088760 4.318439 17 C 4.323843 3.787175 4.150749 4.794112 3.473507 18 H 4.147928 4.088953 4.364541 5.073441 4.258968 19 C 4.561250 3.380602 3.544493 4.452618 2.457191 20 H 4.580067 3.230525 3.043333 4.339726 2.395402 21 C 5.462078 4.044329 4.388437 4.957140 2.440550 22 C 5.110504 4.591239 5.189617 5.444907 3.993927 23 O 5.739862 4.719947 5.295731 5.532226 3.491806 24 O 6.264165 4.560743 4.819624 5.366032 2.519202 25 O 5.641205 5.468754 6.172860 6.209053 5.080542 16 17 18 19 20 16 H 0.000000 17 C 2.337941 0.000000 18 H 2.115642 1.089456 0.000000 19 C 3.320914 1.358718 2.218595 0.000000 20 H 3.934587 2.215575 2.745290 1.088856 0.000000 21 C 4.094706 2.304342 3.374693 1.490403 2.271956 22 C 2.714635 1.491595 2.268903 2.305406 3.376304 23 O 3.798338 2.353363 3.380921 2.354091 3.385245 24 O 5.211157 3.509325 4.564100 2.506303 2.943360 25 O 2.953010 2.505229 2.935797 3.509429 4.564306 21 22 23 24 25 21 C 0.000000 22 C 2.273876 0.000000 23 O 1.411452 1.409252 0.000000 24 O 1.219012 3.403562 2.238951 0.000000 25 O 3.405179 1.218833 2.239540 4.443532 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.160813 1.014549 1.294428 2 6 0 1.434668 1.359474 -0.075476 3 6 0 1.320313 -1.297512 0.311811 4 6 0 0.953283 -0.544052 1.487953 5 1 0 2.035328 1.265866 1.955043 6 1 0 0.253832 1.549236 1.687904 7 1 0 1.626441 -0.798176 2.352671 8 1 0 -0.105528 -0.760558 1.800285 9 6 0 2.404280 0.620139 -0.848225 10 1 0 2.174545 0.692966 -1.943873 11 1 0 3.447250 1.013194 -0.696797 12 6 0 2.498870 -0.892755 -0.410748 13 1 0 2.701546 -1.521087 -1.312665 14 1 0 3.399956 -0.936890 0.263293 15 1 0 0.706932 -2.142043 -0.018998 16 1 0 0.836796 2.140318 -0.560694 17 6 0 -0.814803 0.684101 -1.346583 18 1 0 -0.445439 1.405541 -2.074601 19 6 0 -0.739605 -0.672506 -1.355330 20 1 0 -0.241497 -1.332144 -2.064113 21 6 0 -1.529540 -1.181723 -0.198610 22 6 0 -1.635330 1.089494 -0.168768 23 8 0 -2.059731 -0.075966 0.500244 24 8 0 -1.794019 -2.284732 0.247946 25 8 0 -1.984732 2.154264 0.310540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1600102 0.7691792 0.6223575 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 484.4099980461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.011431 -0.001388 0.003163 Ang= 1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.449545798739E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001741733 0.001199911 0.000022543 2 6 -0.003101575 -0.000490177 -0.002518810 3 6 0.001522626 -0.000082306 -0.000921664 4 6 0.000096511 0.000838337 0.000021276 5 1 0.000053711 0.000062441 0.000032100 6 1 0.000255551 0.000277064 0.001818580 7 1 0.000023363 0.000112132 -0.000070105 8 1 0.001428758 -0.001101687 0.001952947 9 6 0.000759203 -0.000151630 0.000800590 10 1 0.000177550 -0.000213817 0.000628104 11 1 0.000647277 0.000066007 -0.000405776 12 6 -0.000283512 -0.001122221 0.000006316 13 1 -0.000318577 0.000022112 -0.000460023 14 1 -0.000310129 0.000185575 0.000438944 15 1 -0.000831422 -0.000283992 0.001049782 16 1 0.000555871 -0.000681762 0.000439272 17 6 0.000066394 -0.000375861 0.001106291 18 1 -0.000156424 0.000203503 0.000275789 19 6 0.001756098 0.001232694 0.001318568 20 1 -0.000480514 0.000731731 -0.000657006 21 6 -0.001380229 -0.000171242 -0.001408748 22 6 -0.001035261 -0.000876271 -0.000997713 23 8 -0.000649306 0.000108926 -0.001139168 24 8 -0.000530419 0.000817950 -0.000981618 25 8 -0.000007280 -0.000307417 -0.000350470 ------------------------------------------------------------------- Cartesian Forces: Max 0.003101575 RMS 0.000908444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003263317 RMS 0.000826960 Search for a saddle point. Step number 22 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01715 0.00169 0.00690 0.00836 0.00992 Eigenvalues --- 0.01088 0.01360 0.01786 0.02343 0.02558 Eigenvalues --- 0.02757 0.03021 0.03156 0.03615 0.03677 Eigenvalues --- 0.03761 0.03790 0.04039 0.04258 0.04474 Eigenvalues --- 0.04705 0.05163 0.05389 0.05870 0.06096 Eigenvalues --- 0.06429 0.06513 0.06916 0.07292 0.07415 Eigenvalues --- 0.07508 0.08995 0.09371 0.09527 0.10311 Eigenvalues --- 0.11914 0.12592 0.13439 0.14662 0.17007 Eigenvalues --- 0.18225 0.22570 0.26378 0.27344 0.28680 Eigenvalues --- 0.31209 0.31638 0.31827 0.31959 0.33341 Eigenvalues --- 0.33732 0.34675 0.35054 0.35391 0.35431 Eigenvalues --- 0.36087 0.37791 0.38778 0.38907 0.41782 Eigenvalues --- 0.43551 0.46330 0.47388 0.54536 0.59041 Eigenvalues --- 0.67663 1.12979 1.20112 1.47521 Eigenvectors required to have negative eigenvalues: R11 R7 D24 D23 D5 1 -0.46461 -0.46261 -0.19326 -0.18061 0.17979 D41 A12 D42 D2 D40 1 -0.17696 0.16817 -0.16523 0.16511 -0.16458 RFO step: Lambda0=1.228522863D-07 Lambda=-2.09134062D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00753832 RMS(Int)= 0.00003276 Iteration 2 RMS(Cart)= 0.00003718 RMS(Int)= 0.00001325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71924 0.00096 0.00000 0.00211 0.00211 2.72135 R2 2.99374 -0.00032 0.00000 -0.00092 -0.00091 2.99283 R3 2.12487 0.00005 0.00000 -0.00032 -0.00032 2.12455 R4 2.12401 -0.00173 0.00000 -0.00624 -0.00624 2.11777 R5 2.72796 -0.00015 0.00000 0.00010 0.00010 2.72805 R6 2.07234 0.00005 0.00000 -0.00070 -0.00070 2.07164 R7 5.04665 0.00149 0.00000 0.00276 0.00276 5.04941 R8 2.72915 0.00003 0.00000 -0.00236 -0.00236 2.72679 R9 2.72207 0.00017 0.00000 0.00109 0.00109 2.72316 R10 2.06914 -0.00014 0.00000 -0.00050 -0.00050 2.06864 R11 5.14521 0.00210 0.00000 -0.00540 -0.00540 5.13981 R12 2.12580 0.00004 0.00000 0.00012 0.00012 2.12593 R13 2.12584 -0.00230 0.00000 -0.00495 -0.00495 2.12090 R14 2.11997 -0.00002 0.00000 -0.00035 -0.00035 2.11962 R15 2.12559 -0.00001 0.00000 0.00016 0.00016 2.12575 R16 2.98145 -0.00097 0.00000 -0.00089 -0.00089 2.98056 R17 2.11221 0.00001 0.00000 0.00016 0.00016 2.11237 R18 2.12813 -0.00002 0.00000 -0.00012 -0.00012 2.12801 R19 2.05877 0.00007 0.00000 0.00013 0.00013 2.05890 R20 2.56761 0.00212 0.00000 0.00094 0.00095 2.56856 R21 2.81871 0.00102 0.00000 0.00167 0.00166 2.82037 R22 2.05764 0.00018 0.00000 -0.00017 -0.00017 2.05747 R23 2.81645 0.00143 0.00000 0.00535 0.00536 2.82181 R24 2.66726 0.00031 0.00000 0.00073 0.00073 2.66799 R25 2.30360 0.00098 0.00000 -0.00009 -0.00009 2.30351 R26 2.66310 0.00040 0.00000 -0.00064 -0.00064 2.66246 R27 2.30326 0.00041 0.00000 0.00011 0.00011 2.30337 A1 1.95741 0.00024 0.00000 0.00153 0.00151 1.95892 A2 1.93663 -0.00027 0.00000 0.00325 0.00325 1.93988 A3 1.95284 0.00003 0.00000 -0.00938 -0.00937 1.94347 A4 1.82348 0.00022 0.00000 0.00031 0.00031 1.82379 A5 1.89605 -0.00012 0.00000 0.00231 0.00231 1.89835 A6 1.89188 -0.00010 0.00000 0.00275 0.00275 1.89462 A7 2.11143 -0.00117 0.00000 -0.00455 -0.00455 2.10688 A8 2.08076 0.00152 0.00000 0.00323 0.00323 2.08399 A9 1.80514 0.00199 0.00000 -0.00510 -0.00508 1.80006 A10 2.08750 -0.00026 0.00000 0.00156 0.00156 2.08906 A11 1.75326 -0.00078 0.00000 0.01065 0.01065 1.76391 A12 1.05899 0.00016 0.00000 -0.00142 -0.00141 1.05759 A13 2.05991 -0.00091 0.00000 0.00143 0.00144 2.06135 A14 2.10143 0.00142 0.00000 0.00407 0.00406 2.10549 A15 1.75852 0.00214 0.00000 -0.00288 -0.00288 1.75564 A16 2.12177 -0.00051 0.00000 -0.00551 -0.00551 2.11626 A17 1.82075 -0.00105 0.00000 0.00304 0.00304 1.82380 A18 1.12435 -0.00046 0.00000 -0.00138 -0.00136 1.12299 A19 1.96113 -0.00004 0.00000 -0.00187 -0.00188 1.95925 A20 1.81086 0.00040 0.00000 0.00177 0.00177 1.81263 A21 1.92470 -0.00090 0.00000 -0.00821 -0.00821 1.91649 A22 1.93486 -0.00012 0.00000 0.00007 0.00007 1.93493 A23 1.94432 0.00090 0.00000 0.00468 0.00466 1.94899 A24 1.88213 -0.00029 0.00000 0.00349 0.00348 1.88561 A25 1.93051 -0.00007 0.00000 0.00117 0.00117 1.93169 A26 1.95171 -0.00009 0.00000 -0.00206 -0.00205 1.94966 A27 1.96379 0.00019 0.00000 -0.00041 -0.00044 1.96335 A28 1.87411 0.00006 0.00000 0.00020 0.00020 1.87431 A29 1.92340 -0.00002 0.00000 0.00075 0.00076 1.92415 A30 1.81539 -0.00007 0.00000 0.00032 0.00032 1.81571 A31 1.93851 0.00048 0.00000 0.00170 0.00169 1.94020 A32 1.97704 -0.00013 0.00000 -0.00119 -0.00118 1.97586 A33 1.92135 -0.00015 0.00000 -0.00027 -0.00027 1.92108 A34 1.90305 -0.00016 0.00000 -0.00030 -0.00030 1.90275 A35 1.82504 -0.00010 0.00000 0.00047 0.00048 1.82552 A36 1.89214 0.00006 0.00000 -0.00032 -0.00032 1.89182 A37 1.43540 -0.00124 0.00000 0.00505 0.00509 1.44049 A38 1.78129 0.00006 0.00000 -0.00329 -0.00331 1.77798 A39 1.58958 0.00243 0.00000 0.00706 0.00708 1.59666 A40 2.26283 0.00044 0.00000 0.00627 0.00626 2.26909 A41 2.13435 -0.00024 0.00000 -0.01016 -0.01021 2.12414 A42 1.88272 -0.00028 0.00000 0.00299 0.00299 1.88571 A43 1.84120 -0.00051 0.00000 0.00212 0.00212 1.84333 A44 1.48410 -0.00100 0.00000 -0.00056 -0.00056 1.48354 A45 1.41754 0.00326 0.00000 0.00883 0.00886 1.42640 A46 2.25800 0.00055 0.00000 0.00475 0.00474 2.26273 A47 1.88263 -0.00045 0.00000 -0.00402 -0.00405 1.87858 A48 2.14205 -0.00015 0.00000 -0.00109 -0.00111 2.14093 A49 1.89199 0.00023 0.00000 0.00140 0.00140 1.89340 A50 2.35810 0.00012 0.00000 0.00301 0.00300 2.36110 A51 2.03308 -0.00035 0.00000 -0.00442 -0.00442 2.02866 A52 1.89205 0.00028 0.00000 -0.00080 -0.00080 1.89125 A53 2.35414 -0.00005 0.00000 0.00116 0.00116 2.35531 A54 2.03695 -0.00023 0.00000 -0.00038 -0.00038 2.03657 A55 1.87519 0.00022 0.00000 0.00030 0.00029 1.87548 D1 -0.81516 -0.00079 0.00000 -0.00768 -0.00768 -0.82284 D2 2.23627 0.00030 0.00000 -0.00443 -0.00444 2.23183 D3 1.12485 -0.00088 0.00000 -0.00019 -0.00018 1.12467 D4 1.21681 -0.00053 0.00000 -0.00423 -0.00423 1.21258 D5 -2.01494 0.00055 0.00000 -0.00098 -0.00099 -2.01593 D6 -3.12635 -0.00062 0.00000 0.00326 0.00327 -3.12309 D7 -2.95092 -0.00082 0.00000 -0.00491 -0.00492 -2.95584 D8 0.10051 0.00026 0.00000 -0.00167 -0.00167 0.09884 D9 -1.01090 -0.00092 0.00000 0.00257 0.00258 -1.00832 D10 0.18388 -0.00008 0.00000 0.00319 0.00320 0.18708 D11 2.27496 0.00000 0.00000 0.00339 0.00339 2.27835 D12 -1.99666 -0.00053 0.00000 0.00469 0.00468 -1.99198 D13 -1.91515 -0.00002 0.00000 -0.00174 -0.00173 -1.91689 D14 0.17592 0.00006 0.00000 -0.00154 -0.00154 0.17438 D15 2.18749 -0.00048 0.00000 -0.00024 -0.00025 2.18724 D16 2.35158 0.00004 0.00000 -0.00607 -0.00607 2.34551 D17 -1.84053 0.00011 0.00000 -0.00588 -0.00588 -1.84641 D18 0.17104 -0.00042 0.00000 -0.00458 -0.00459 0.16645 D19 2.69905 0.00103 0.00000 0.01125 0.01124 2.71029 D20 -1.49625 0.00100 0.00000 0.01094 0.01094 -1.48532 D21 0.53952 0.00097 0.00000 0.00970 0.00970 0.54922 D22 -0.35204 -0.00015 0.00000 0.00791 0.00791 -0.34413 D23 1.73584 -0.00018 0.00000 0.00760 0.00760 1.74344 D24 -2.51157 -0.00020 0.00000 0.00636 0.00636 -2.50521 D25 0.73179 -0.00036 0.00000 0.01193 0.01193 0.74372 D26 2.81967 -0.00040 0.00000 0.01162 0.01162 2.83129 D27 -1.42774 -0.00042 0.00000 0.01038 0.01039 -1.41735 D28 2.74989 0.00100 0.00000 -0.01183 -0.01181 2.73808 D29 -1.28168 0.00125 0.00000 -0.00458 -0.00458 -1.28626 D30 0.61261 0.00153 0.00000 -0.00018 -0.00018 0.61243 D31 -1.34117 0.00017 0.00000 -0.01434 -0.01434 -1.35551 D32 0.91045 0.00042 0.00000 -0.00709 -0.00710 0.90334 D33 2.80474 0.00070 0.00000 -0.00269 -0.00271 2.80203 D34 0.72179 0.00028 0.00000 -0.01815 -0.01813 0.70366 D35 2.97341 0.00053 0.00000 -0.01089 -0.01090 2.96251 D36 -1.41548 0.00081 0.00000 -0.00649 -0.00650 -1.42198 D37 0.70132 0.00055 0.00000 -0.00153 -0.00153 0.69979 D38 -1.31609 0.00015 0.00000 -0.00262 -0.00262 -1.31871 D39 2.87105 0.00001 0.00000 -0.01020 -0.01021 2.86084 D40 -2.42749 0.00021 0.00000 -0.00054 -0.00053 -2.42803 D41 1.83828 -0.00018 0.00000 -0.00163 -0.00162 1.83666 D42 -0.25777 -0.00033 0.00000 -0.00921 -0.00921 -0.26698 D43 -1.26613 0.00080 0.00000 -0.00395 -0.00394 -1.27007 D44 2.99964 0.00041 0.00000 -0.00503 -0.00503 2.99462 D45 0.90359 0.00026 0.00000 -0.01261 -0.01262 0.89097 D46 -0.98035 -0.00057 0.00000 0.00370 0.00370 -0.97665 D47 -3.12901 -0.00063 0.00000 0.00368 0.00368 -3.12532 D48 1.03256 -0.00050 0.00000 0.00512 0.00512 1.03768 D49 2.14831 -0.00021 0.00000 0.00278 0.00277 2.15108 D50 -0.00035 -0.00027 0.00000 0.00276 0.00276 0.00241 D51 -2.12197 -0.00015 0.00000 0.00419 0.00419 -2.11778 D52 0.95237 0.00093 0.00000 0.00288 0.00287 0.95524 D53 -1.19629 0.00087 0.00000 0.00286 0.00286 -1.19343 D54 2.96528 0.00099 0.00000 0.00429 0.00429 2.96957 D55 0.89789 -0.00037 0.00000 -0.00223 -0.00223 0.89566 D56 -3.12431 -0.00014 0.00000 0.00281 0.00280 -3.12150 D57 -0.95600 -0.00074 0.00000 -0.00003 -0.00004 -0.95604 D58 -1.24582 0.00013 0.00000 -0.00378 -0.00377 -1.24959 D59 1.01517 0.00036 0.00000 0.00127 0.00126 1.01643 D60 -3.09972 -0.00024 0.00000 -0.00157 -0.00158 -3.10130 D61 2.96954 0.00028 0.00000 0.00361 0.00362 2.97316 D62 -1.05266 0.00051 0.00000 0.00866 0.00866 -1.04400 D63 1.11564 -0.00009 0.00000 0.00582 0.00581 1.12146 D64 0.34292 -0.00036 0.00000 -0.00926 -0.00926 0.33366 D65 2.53355 -0.00030 0.00000 -0.00981 -0.00982 2.52374 D66 -1.72893 -0.00036 0.00000 -0.01008 -0.01008 -1.73901 D67 -1.82055 -0.00039 0.00000 -0.01104 -0.01104 -1.83159 D68 0.37008 -0.00033 0.00000 -0.01159 -0.01159 0.35848 D69 2.39078 -0.00039 0.00000 -0.01186 -0.01186 2.37892 D70 2.45854 -0.00041 0.00000 -0.01177 -0.01178 2.44676 D71 -1.63402 -0.00035 0.00000 -0.01233 -0.01233 -1.64635 D72 0.38669 -0.00041 0.00000 -0.01260 -0.01260 0.37409 D73 0.18409 -0.00029 0.00000 0.00510 0.00509 0.18918 D74 -1.49818 0.00128 0.00000 0.00227 0.00225 -1.49594 D75 1.67772 0.00297 0.00000 0.01427 0.01427 1.69199 D76 1.75269 -0.00178 0.00000 0.01034 0.01037 1.76307 D77 0.07042 -0.00020 0.00000 0.00751 0.00753 0.07795 D78 -3.03686 0.00148 0.00000 0.01951 0.01955 -3.01731 D79 -1.47590 -0.00286 0.00000 -0.00211 -0.00213 -1.47803 D80 3.12501 -0.00129 0.00000 -0.00494 -0.00497 3.12004 D81 0.01773 0.00040 0.00000 0.00706 0.00705 0.02478 D82 -1.81669 -0.00120 0.00000 -0.00484 -0.00486 -1.82155 D83 1.31406 -0.00029 0.00000 -0.00670 -0.00673 1.30732 D84 3.04408 -0.00130 0.00000 -0.01607 -0.01600 3.02807 D85 -0.10837 -0.00039 0.00000 -0.01794 -0.01788 -0.12625 D86 -0.01829 -0.00035 0.00000 -0.00566 -0.00568 -0.02397 D87 3.11245 0.00056 0.00000 -0.00753 -0.00755 3.10490 D88 1.79561 0.00013 0.00000 -0.00109 -0.00109 1.79452 D89 -1.33976 -0.00055 0.00000 0.00145 0.00144 -1.33832 D90 -0.01157 -0.00033 0.00000 -0.00625 -0.00623 -0.01781 D91 3.13624 -0.00101 0.00000 -0.00372 -0.00370 3.13254 D92 -3.12163 0.00120 0.00000 0.00463 0.00462 -3.11702 D93 0.02618 0.00052 0.00000 0.00717 0.00715 0.03333 D94 -0.00009 0.00010 0.00000 0.00263 0.00262 0.00253 D95 3.13660 0.00064 0.00000 0.00066 0.00066 3.13726 D96 0.01071 0.00014 0.00000 0.00160 0.00160 0.01232 D97 -3.12227 -0.00058 0.00000 0.00307 0.00308 -3.11919 Item Value Threshold Converged? Maximum Force 0.003263 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.038608 0.001800 NO RMS Displacement 0.007538 0.001200 NO Predicted change in Energy=-1.052296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.582820 -0.845076 -0.638760 2 6 0 1.457032 -1.307823 0.130846 3 6 0 1.549062 1.371067 -0.054365 4 6 0 2.550111 0.721941 -0.865941 5 1 0 3.549379 -1.030519 -0.095302 6 1 0 2.631550 -1.353110 -1.636480 7 1 0 3.582993 1.058226 -0.573242 8 1 0 2.407992 0.945211 -1.956618 9 6 0 1.066403 -0.632261 1.345373 10 1 0 -0.019936 -0.806448 1.563637 11 1 0 1.650969 -1.000863 2.232962 12 6 0 1.373053 0.914249 1.300965 13 1 0 0.566950 1.461356 1.849046 14 1 0 2.334649 1.029466 1.875551 15 1 0 0.934672 2.178181 -0.465961 16 1 0 0.843647 -2.130822 -0.254150 17 6 0 -0.625719 -0.762685 -1.451791 18 1 0 -1.096804 -1.549830 -0.863960 19 6 0 -0.718408 0.588461 -1.336472 20 1 0 -1.234507 1.188030 -0.588427 21 6 0 -0.008940 1.191829 -2.503676 22 6 0 0.173752 -1.068534 -2.674405 23 8 0 0.522022 0.148517 -3.292894 24 8 0 0.205074 2.326149 -2.895324 25 8 0 0.572947 -2.088376 -3.209437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440078 0.000000 3 C 2.514253 2.686862 0.000000 4 C 1.583738 2.511642 1.442955 0.000000 5 H 1.124266 2.122724 3.125790 2.159523 0.000000 6 H 1.120678 2.122495 3.331068 2.214994 1.822555 7 H 2.151093 3.257858 2.122258 1.124992 2.142992 8 H 2.229897 3.215275 2.130184 1.122330 2.944617 9 C 2.506311 1.443624 2.491094 2.987500 2.898159 10 H 3.409748 2.117947 3.133889 3.852786 3.942372 11 H 3.023145 2.133243 3.296711 3.657828 3.004272 12 C 2.884665 2.512734 1.441035 2.473445 3.235441 13 H 3.946206 3.378285 2.143751 3.442501 4.345666 14 H 3.145991 3.045837 2.111495 2.767087 3.098930 15 H 3.447657 3.575090 1.094678 2.211394 4.155700 16 H 2.196767 1.096262 3.577814 3.380024 2.925215 17 C 3.310971 2.672035 3.351921 3.554326 4.398096 18 H 3.753269 2.751416 4.023393 4.296619 4.737884 19 C 3.666051 3.237507 2.719869 3.304910 4.730286 20 H 4.325279 3.740457 2.840243 3.823295 5.296292 21 C 3.787362 3.916381 2.908371 3.074363 4.837431 22 C 3.161865 3.094108 3.835068 3.481871 4.248304 23 O 3.504075 3.836296 3.610749 3.214352 4.558466 24 O 4.560968 4.891918 3.284743 3.491573 5.503792 25 O 3.491957 3.542367 4.782785 4.159211 4.435769 6 7 8 9 10 6 H 0.000000 7 H 2.801832 0.000000 8 H 2.331253 1.818551 0.000000 9 C 3.443945 3.587765 3.897617 0.000000 10 H 4.191655 4.585233 4.621184 1.121656 0.000000 11 H 4.007268 3.980873 4.681118 1.124900 1.810446 12 C 3.918331 2.901244 3.418173 1.577244 2.229397 13 H 4.932817 3.889281 4.258981 2.210514 2.359837 14 H 4.254313 2.748777 3.833796 2.156588 3.001989 15 H 4.088952 2.877397 2.431655 3.346173 3.733438 16 H 2.390035 4.216143 3.848058 2.203130 2.409169 17 C 3.315496 4.669135 3.517835 3.271760 3.075987 18 H 3.812625 5.365350 4.438776 3.225299 2.757806 19 C 3.883544 4.393774 3.207215 3.444997 3.293064 20 H 4.743649 4.819273 3.898553 3.513863 3.175611 21 C 3.768412 4.080001 2.490312 4.393045 4.531696 22 C 2.683103 4.534415 3.092283 4.140746 4.250554 23 O 3.073873 4.194475 2.444839 4.734922 4.979113 24 O 4.583604 4.290692 2.764238 5.241907 5.454002 25 O 2.693075 5.090286 3.760265 4.807293 4.977659 11 12 13 14 15 11 H 0.000000 12 C 2.147908 0.000000 13 H 2.717538 1.117820 0.000000 14 H 2.171957 1.126095 1.819887 0.000000 15 H 4.231264 2.216243 2.451187 2.960095 0.000000 16 H 2.848561 3.459929 4.171779 4.092204 4.315166 17 C 4.337908 3.792739 4.155039 4.800707 3.472085 18 H 4.176428 4.105945 4.381293 5.092402 4.264196 19 C 4.569547 3.381778 3.544237 4.453395 2.453094 20 H 4.591020 3.231738 3.043227 4.339955 2.387621 21 C 5.477129 4.057370 4.398919 4.969547 2.452667 22 C 5.125330 4.601448 5.197746 5.456481 3.999673 23 O 5.755925 4.734358 5.307081 5.547478 3.504478 24 O 6.281636 4.578918 4.836101 5.383097 2.540869 25 O 5.653717 5.477194 6.179716 6.219456 5.085373 16 17 18 19 20 16 H 0.000000 17 C 2.337773 0.000000 18 H 2.115366 1.089525 0.000000 19 C 3.317520 1.359222 2.222328 0.000000 20 H 3.930044 2.218402 2.755133 1.088767 0.000000 21 C 4.102107 2.303694 3.374732 1.493239 2.273809 22 C 2.726693 1.492475 2.263553 2.309035 3.380322 23 O 3.812190 2.353138 3.377085 2.357923 3.388233 24 O 5.219978 3.509260 4.565583 2.510458 2.947793 25 O 2.967962 2.506706 2.929055 3.512983 4.568525 21 22 23 24 25 21 C 0.000000 22 C 2.274152 0.000000 23 O 1.411838 1.408912 0.000000 24 O 1.218963 3.402008 2.236202 0.000000 25 O 3.405354 1.218891 2.239029 4.440949 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165934 1.013326 1.290002 2 6 0 1.443809 1.356002 -0.080831 3 6 0 1.321238 -1.298781 0.314549 4 6 0 0.951324 -0.543387 1.487009 5 1 0 2.036991 1.263718 1.955238 6 1 0 0.260303 1.553086 1.670013 7 1 0 1.618688 -0.799550 2.355694 8 1 0 -0.109588 -0.745378 1.792441 9 6 0 2.419730 0.613995 -0.843100 10 1 0 2.204773 0.689002 -1.941408 11 1 0 3.461617 1.004234 -0.677016 12 6 0 2.503746 -0.898988 -0.405466 13 1 0 2.704324 -1.528436 -1.307178 14 1 0 3.403154 -0.949388 0.270266 15 1 0 0.709868 -2.142433 -0.021305 16 1 0 0.849295 2.135181 -0.571977 17 6 0 -0.812677 0.683730 -1.344194 18 1 0 -0.453798 1.410338 -2.072419 19 6 0 -0.734893 -0.673240 -1.352399 20 1 0 -0.238331 -1.336323 -2.058912 21 6 0 -1.538717 -1.179410 -0.200261 22 6 0 -1.637770 1.092377 -0.169582 23 8 0 -2.069835 -0.071891 0.495873 24 8 0 -1.813005 -2.279391 0.247711 25 8 0 -1.984364 2.157808 0.310441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1623176 0.7653501 0.6194887 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 484.1258041351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000529 0.000732 0.001332 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.462625146810E-02 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581309 0.000466263 0.001649198 2 6 -0.002060646 0.000370432 -0.001881650 3 6 0.000392505 0.000463365 0.000198973 4 6 0.000594237 -0.000441184 0.000838028 5 1 -0.000106991 -0.000041762 0.000174446 6 1 0.001090754 -0.000350101 -0.000360897 7 1 0.000020393 0.000041733 -0.000164421 8 1 0.001268473 0.000111670 0.000499924 9 6 0.000592757 -0.000546540 0.000616948 10 1 0.000146822 -0.000134668 0.000609812 11 1 0.000588031 0.000086939 -0.000347269 12 6 -0.000123963 -0.000734351 -0.000174360 13 1 -0.000288258 0.000041174 -0.000448636 14 1 -0.000285719 0.000157005 0.000446515 15 1 -0.000809412 -0.000225810 0.000423562 16 1 0.000597154 -0.000677221 0.000332452 17 6 -0.000088340 -0.000631791 0.000708674 18 1 -0.000035052 0.000700032 0.001034946 19 6 0.002571553 0.000676335 -0.001641948 20 1 -0.000291367 0.000475474 -0.000561130 21 6 -0.000977943 -0.000644022 -0.000272117 22 6 -0.001088790 0.000062663 -0.000584950 23 8 -0.001067661 0.000100987 -0.000614882 24 8 -0.000961641 0.000945351 -0.000352021 25 8 -0.000258207 -0.000271973 -0.000129198 ------------------------------------------------------------------- Cartesian Forces: Max 0.002571553 RMS 0.000735908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002835115 RMS 0.000716272 Search for a saddle point. Step number 23 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01713 -0.00092 0.00668 0.00796 0.00922 Eigenvalues --- 0.01214 0.01350 0.01791 0.02341 0.02540 Eigenvalues --- 0.02781 0.03011 0.03156 0.03623 0.03690 Eigenvalues --- 0.03753 0.03793 0.04046 0.04324 0.04478 Eigenvalues --- 0.04762 0.05179 0.05415 0.05875 0.06085 Eigenvalues --- 0.06429 0.06526 0.06915 0.07288 0.07457 Eigenvalues --- 0.07506 0.08968 0.09354 0.09598 0.10265 Eigenvalues --- 0.11889 0.12601 0.13447 0.14677 0.17048 Eigenvalues --- 0.18323 0.22569 0.26374 0.27339 0.28680 Eigenvalues --- 0.31390 0.31638 0.31827 0.31962 0.33362 Eigenvalues --- 0.33738 0.34729 0.35068 0.35396 0.35464 Eigenvalues --- 0.36100 0.37808 0.38783 0.38900 0.41771 Eigenvalues --- 0.43565 0.46347 0.47384 0.54531 0.59047 Eigenvalues --- 0.67688 1.12761 1.20110 1.46248 Eigenvectors required to have negative eigenvalues: R11 R7 D24 D41 D5 1 -0.47076 -0.46041 -0.18640 -0.17986 0.17689 D23 D42 D40 A12 D2 1 -0.17311 -0.16972 -0.16715 0.16530 0.16119 RFO step: Lambda0=4.306089897D-07 Lambda=-1.49688746D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08291557 RMS(Int)= 0.00373880 Iteration 2 RMS(Cart)= 0.00465726 RMS(Int)= 0.00097974 Iteration 3 RMS(Cart)= 0.00001309 RMS(Int)= 0.00097968 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72135 0.00066 0.00000 -0.00198 -0.00250 2.71885 R2 2.99283 0.00034 0.00000 0.00111 0.00063 2.99346 R3 2.12455 0.00000 0.00000 -0.00049 -0.00049 2.12407 R4 2.11777 0.00053 0.00000 0.01131 0.01131 2.12908 R5 2.72805 -0.00020 0.00000 -0.00415 -0.00452 2.72353 R6 2.07164 0.00006 0.00000 -0.00163 -0.00163 2.07000 R7 5.04941 0.00150 0.00000 0.04823 0.04770 5.09711 R8 2.72679 0.00089 0.00000 0.00804 0.00818 2.73497 R9 2.72316 -0.00008 0.00000 -0.00327 -0.00215 2.72101 R10 2.06864 0.00013 0.00000 0.00238 0.00238 2.07102 R11 5.13981 0.00170 0.00000 -0.12385 -0.12363 5.01618 R12 2.12593 -0.00001 0.00000 -0.00064 -0.00064 2.12528 R13 2.12090 -0.00062 0.00000 0.00819 0.00819 2.12908 R14 2.11962 0.00000 0.00000 -0.00390 -0.00390 2.11573 R15 2.12575 0.00000 0.00000 0.00156 0.00156 2.12732 R16 2.98056 -0.00085 0.00000 0.01251 0.01350 2.99406 R17 2.11237 0.00001 0.00000 0.00113 0.00113 2.11350 R18 2.12801 0.00000 0.00000 0.00000 0.00000 2.12801 R19 2.05890 0.00007 0.00000 -0.00090 -0.00090 2.05800 R20 2.56856 0.00103 0.00000 -0.00413 -0.00514 2.56342 R21 2.82037 0.00004 0.00000 0.00158 0.00129 2.82166 R22 2.05747 0.00001 0.00000 0.00128 0.00128 2.05875 R23 2.82181 -0.00052 0.00000 -0.01081 -0.01091 2.81090 R24 2.66799 -0.00014 0.00000 -0.00496 -0.00438 2.66360 R25 2.30351 0.00082 0.00000 0.00047 0.00047 2.30398 R26 2.66246 0.00022 0.00000 0.00298 0.00344 2.66589 R27 2.30337 0.00020 0.00000 -0.00053 -0.00053 2.30284 A1 1.95892 -0.00007 0.00000 -0.01362 -0.01514 1.94379 A2 1.93988 -0.00044 0.00000 -0.00569 -0.00548 1.93440 A3 1.94347 0.00071 0.00000 0.02374 0.02429 1.96776 A4 1.82379 0.00039 0.00000 0.00763 0.00790 1.83169 A5 1.89835 -0.00036 0.00000 -0.00894 -0.00820 1.89016 A6 1.89462 -0.00026 0.00000 -0.00431 -0.00454 1.89008 A7 2.10688 -0.00073 0.00000 -0.02077 -0.02166 2.08522 A8 2.08399 0.00125 0.00000 0.01448 0.01440 2.09839 A9 1.80006 0.00191 0.00000 -0.05049 -0.04846 1.75160 A10 2.08906 -0.00045 0.00000 0.00760 0.00841 2.09746 A11 1.76391 -0.00099 0.00000 0.08089 0.07925 1.84316 A12 1.05759 0.00023 0.00000 -0.00947 -0.00831 1.04928 A13 2.06135 -0.00091 0.00000 0.01529 0.01443 2.07579 A14 2.10549 0.00121 0.00000 0.00372 0.00364 2.10913 A15 1.75564 0.00189 0.00000 0.00642 0.00749 1.76312 A16 2.11626 -0.00030 0.00000 -0.01872 -0.01804 2.09823 A17 1.82380 -0.00088 0.00000 -0.00580 -0.00709 1.81671 A18 1.12299 -0.00040 0.00000 0.01438 0.01445 1.13744 A19 1.95925 -0.00004 0.00000 0.01498 0.01403 1.97328 A20 1.81263 0.00037 0.00000 -0.00131 -0.00127 1.81136 A21 1.91649 -0.00038 0.00000 0.00462 0.00525 1.92174 A22 1.93493 -0.00013 0.00000 -0.00289 -0.00257 1.93236 A23 1.94899 0.00053 0.00000 -0.01323 -0.01315 1.93584 A24 1.88561 -0.00039 0.00000 -0.00171 -0.00190 1.88370 A25 1.93169 0.00001 0.00000 0.01747 0.01937 1.95106 A26 1.94966 -0.00013 0.00000 -0.01805 -0.01655 1.93311 A27 1.96335 0.00024 0.00000 0.00711 0.00085 1.96420 A28 1.87431 0.00006 0.00000 0.00485 0.00398 1.87829 A29 1.92415 -0.00019 0.00000 -0.00658 -0.00466 1.91950 A30 1.81571 -0.00001 0.00000 -0.00662 -0.00476 1.81095 A31 1.94020 0.00042 0.00000 0.01887 0.01436 1.95456 A32 1.97586 -0.00020 0.00000 -0.01185 -0.01062 1.96524 A33 1.92108 -0.00005 0.00000 0.00346 0.00454 1.92562 A34 1.90275 -0.00008 0.00000 0.00577 0.00747 1.91022 A35 1.82552 -0.00015 0.00000 -0.01128 -0.01010 1.81542 A36 1.89182 0.00005 0.00000 -0.00539 -0.00606 1.88575 A37 1.44049 -0.00122 0.00000 -0.01807 -0.01675 1.42374 A38 1.77798 0.00030 0.00000 -0.00659 -0.00826 1.76972 A39 1.59666 0.00215 0.00000 0.06704 0.06743 1.66409 A40 2.26909 0.00020 0.00000 0.00859 0.00717 2.27626 A41 2.12414 0.00027 0.00000 0.00072 0.00096 2.12509 A42 1.88571 -0.00056 0.00000 -0.01266 -0.01210 1.87361 A43 1.84333 -0.00046 0.00000 0.00186 0.00047 1.84379 A44 1.48354 -0.00100 0.00000 -0.01315 -0.01299 1.47055 A45 1.42640 0.00282 0.00000 0.02558 0.02686 1.45326 A46 2.26273 0.00021 0.00000 -0.00154 -0.00228 2.26045 A47 1.87858 0.00024 0.00000 0.01333 0.01345 1.89204 A48 2.14093 -0.00051 0.00000 -0.01238 -0.01185 2.12908 A49 1.89340 0.00010 0.00000 -0.00377 -0.00425 1.88914 A50 2.36110 -0.00068 0.00000 -0.00796 -0.00779 2.35331 A51 2.02866 0.00059 0.00000 0.01186 0.01203 2.04068 A52 1.89125 0.00023 0.00000 0.00394 0.00317 1.89442 A53 2.35531 -0.00031 0.00000 -0.00294 -0.00265 2.35265 A54 2.03657 0.00009 0.00000 -0.00123 -0.00097 2.03560 A55 1.87548 -0.00002 0.00000 -0.00157 -0.00144 1.87403 D1 -0.82284 -0.00064 0.00000 -0.05472 -0.05394 -0.87679 D2 2.23183 0.00037 0.00000 -0.03686 -0.03666 2.19517 D3 1.12467 -0.00085 0.00000 0.00023 -0.00005 1.12463 D4 1.21258 -0.00048 0.00000 -0.05755 -0.05710 1.15548 D5 -2.01593 0.00053 0.00000 -0.03968 -0.03981 -2.05574 D6 -3.12309 -0.00069 0.00000 -0.00259 -0.00320 -3.12629 D7 -2.95584 -0.00063 0.00000 -0.05063 -0.04989 -3.00573 D8 0.09884 0.00037 0.00000 -0.03277 -0.03261 0.06623 D9 -1.00832 -0.00084 0.00000 0.00432 0.00401 -1.00432 D10 0.18708 -0.00025 0.00000 -0.01992 -0.02023 0.16685 D11 2.27835 -0.00019 0.00000 -0.01642 -0.01677 2.26158 D12 -1.99198 -0.00062 0.00000 -0.01702 -0.01729 -2.00927 D13 -1.91689 0.00008 0.00000 -0.01044 -0.01037 -1.92726 D14 0.17438 0.00014 0.00000 -0.00694 -0.00691 0.16748 D15 2.18724 -0.00029 0.00000 -0.00754 -0.00743 2.17981 D16 2.34551 0.00035 0.00000 -0.00529 -0.00539 2.34012 D17 -1.84641 0.00041 0.00000 -0.00179 -0.00193 -1.84834 D18 0.16645 -0.00003 0.00000 -0.00239 -0.00245 0.16400 D19 2.71029 0.00100 0.00000 0.16873 0.16798 2.87827 D20 -1.48532 0.00099 0.00000 0.17468 0.17491 -1.31041 D21 0.54922 0.00106 0.00000 0.15900 0.15868 0.70790 D22 -0.34413 -0.00010 0.00000 0.15048 0.15041 -0.19373 D23 1.74344 -0.00011 0.00000 0.15643 0.15734 1.90078 D24 -2.50521 -0.00004 0.00000 0.14075 0.14111 -2.36410 D25 0.74372 -0.00033 0.00000 0.18275 0.18226 0.92598 D26 2.83129 -0.00034 0.00000 0.18870 0.18919 3.02048 D27 -1.41735 -0.00027 0.00000 0.17302 0.17296 -1.24439 D28 2.73808 0.00104 0.00000 -0.07886 -0.07845 2.65962 D29 -1.28626 0.00105 0.00000 -0.07307 -0.07359 -1.35985 D30 0.61243 0.00100 0.00000 -0.07125 -0.07111 0.54133 D31 -1.35551 0.00058 0.00000 -0.08787 -0.09029 -1.44579 D32 0.90334 0.00059 0.00000 -0.08208 -0.08542 0.81792 D33 2.80203 0.00055 0.00000 -0.08026 -0.08294 2.71910 D34 0.70366 0.00058 0.00000 -0.12161 -0.12147 0.58219 D35 2.96251 0.00059 0.00000 -0.11582 -0.11660 2.84591 D36 -1.42198 0.00054 0.00000 -0.11399 -0.11412 -1.53610 D37 0.69979 0.00056 0.00000 -0.00798 -0.00875 0.69104 D38 -1.31871 0.00020 0.00000 -0.01378 -0.01425 -1.33295 D39 2.86084 0.00043 0.00000 -0.00066 -0.00136 2.85947 D40 -2.42803 0.00024 0.00000 -0.03187 -0.03233 -2.46036 D41 1.83666 -0.00011 0.00000 -0.03767 -0.03783 1.79883 D42 -0.26698 0.00011 0.00000 -0.02455 -0.02494 -0.29193 D43 -1.27007 0.00077 0.00000 -0.01172 -0.01144 -1.28151 D44 2.99462 0.00041 0.00000 -0.01752 -0.01694 2.97767 D45 0.89097 0.00064 0.00000 -0.00441 -0.00406 0.88692 D46 -0.97665 -0.00046 0.00000 0.11509 0.11542 -0.86122 D47 -3.12532 -0.00053 0.00000 0.10186 0.10252 -3.02280 D48 1.03768 -0.00042 0.00000 0.11448 0.11433 1.15201 D49 2.15108 -0.00013 0.00000 0.13933 0.13903 2.29011 D50 0.00241 -0.00020 0.00000 0.12610 0.12613 0.12854 D51 -2.11778 -0.00009 0.00000 0.13872 0.13794 -1.97984 D52 0.95524 0.00084 0.00000 0.12643 0.12681 1.08206 D53 -1.19343 0.00077 0.00000 0.11320 0.11391 -1.07952 D54 2.96957 0.00088 0.00000 0.12582 0.12572 3.09529 D55 0.89566 -0.00014 0.00000 -0.06507 -0.06401 0.83164 D56 -3.12150 -0.00026 0.00000 -0.07028 -0.07005 3.09163 D57 -0.95604 -0.00113 0.00000 -0.08518 -0.08477 -1.04081 D58 -1.24959 0.00040 0.00000 -0.08245 -0.08039 -1.32998 D59 1.01643 0.00027 0.00000 -0.08766 -0.08642 0.93001 D60 -3.10130 -0.00059 0.00000 -0.10256 -0.10114 3.08075 D61 2.97316 0.00038 0.00000 -0.06456 -0.06385 2.90931 D62 -1.04400 0.00026 0.00000 -0.06978 -0.06989 -1.11389 D63 1.12146 -0.00060 0.00000 -0.08468 -0.08461 1.03685 D64 0.33366 -0.00025 0.00000 -0.17281 -0.17298 0.16068 D65 2.52374 -0.00026 0.00000 -0.17063 -0.17096 2.35277 D66 -1.73901 -0.00032 0.00000 -0.17995 -0.17972 -1.91873 D67 -1.83159 -0.00030 0.00000 -0.19580 -0.19540 -2.02699 D68 0.35848 -0.00031 0.00000 -0.19362 -0.19338 0.16511 D69 2.37892 -0.00036 0.00000 -0.20293 -0.20213 2.17679 D70 2.44676 -0.00027 0.00000 -0.19501 -0.19546 2.25130 D71 -1.64635 -0.00029 0.00000 -0.19282 -0.19344 -1.83979 D72 0.37409 -0.00034 0.00000 -0.20214 -0.20220 0.17189 D73 0.18918 -0.00054 0.00000 0.05937 0.05828 0.24746 D74 -1.49594 0.00112 0.00000 0.07612 0.07624 -1.41970 D75 1.69199 0.00243 0.00000 0.09102 0.09109 1.78308 D76 1.76307 -0.00185 0.00000 0.03176 0.03054 1.79360 D77 0.07795 -0.00019 0.00000 0.04851 0.04850 0.12644 D78 -3.01731 0.00112 0.00000 0.06341 0.06335 -2.95396 D79 -1.47803 -0.00284 0.00000 -0.00762 -0.00857 -1.48660 D80 3.12004 -0.00117 0.00000 0.00913 0.00939 3.12942 D81 0.02478 0.00014 0.00000 0.02403 0.02424 0.04902 D82 -1.82155 -0.00117 0.00000 -0.04298 -0.04136 -1.86290 D83 1.30732 -0.00034 0.00000 -0.06701 -0.06567 1.24165 D84 3.02807 -0.00106 0.00000 -0.06323 -0.06317 2.96490 D85 -0.12625 -0.00023 0.00000 -0.08727 -0.08748 -0.21373 D86 -0.02397 -0.00017 0.00000 -0.02842 -0.02869 -0.05266 D87 3.10490 0.00066 0.00000 -0.05245 -0.05300 3.05190 D88 1.79452 0.00026 0.00000 -0.00362 -0.00422 1.79031 D89 -1.33832 -0.00055 0.00000 -0.02312 -0.02355 -1.36186 D90 -0.01781 -0.00006 0.00000 -0.01208 -0.01210 -0.02990 D91 3.13254 -0.00088 0.00000 -0.03158 -0.03143 3.10111 D92 -3.11702 0.00111 0.00000 0.00127 0.00117 -3.11585 D93 0.03333 0.00030 0.00000 -0.01824 -0.01816 0.01517 D94 0.00253 -0.00005 0.00000 -0.00611 -0.00643 -0.00390 D95 3.13726 0.00058 0.00000 0.00909 0.00885 -3.13708 D96 0.01232 0.00014 0.00000 0.02051 0.02099 0.03331 D97 -3.11919 -0.00051 0.00000 0.03957 0.04031 -3.07888 Item Value Threshold Converged? Maximum Force 0.002835 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.412064 0.001800 NO RMS Displacement 0.082231 0.001200 NO Predicted change in Energy=-1.371170D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.561471 -0.916898 -0.605138 2 6 0 1.435137 -1.332649 0.187667 3 6 0 1.533249 1.335893 -0.087814 4 6 0 2.536562 0.644825 -0.869105 5 1 0 3.525707 -1.103187 -0.058387 6 1 0 2.611755 -1.443062 -1.600122 7 1 0 3.569254 0.982228 -0.578337 8 1 0 2.401549 0.849676 -1.968731 9 6 0 1.133369 -0.634592 1.411923 10 1 0 0.103254 -0.870440 1.781692 11 1 0 1.860077 -0.919354 2.223137 12 6 0 1.314368 0.933659 1.277324 13 1 0 0.438688 1.450868 1.742654 14 1 0 2.224178 1.157794 1.901899 15 1 0 0.952938 2.158935 -0.520160 16 1 0 0.773984 -2.129916 -0.168902 17 6 0 -0.587210 -0.747711 -1.498528 18 1 0 -1.065366 -1.558726 -0.951132 19 6 0 -0.685600 0.596263 -1.343103 20 1 0 -1.187012 1.169075 -0.563769 21 6 0 -0.036057 1.252703 -2.509179 22 6 0 0.195460 -0.995606 -2.745726 23 8 0 0.488219 0.246982 -3.346079 24 8 0 0.117246 2.407000 -2.870528 25 8 0 0.635545 -1.987422 -3.300381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438755 0.000000 3 C 2.529808 2.684517 0.000000 4 C 1.584070 2.498061 1.447283 0.000000 5 H 1.124007 2.117470 3.149581 2.165922 0.000000 6 H 1.126663 2.143085 3.342579 2.213439 1.824218 7 H 2.150122 3.240351 2.123914 1.124651 2.149697 8 H 2.237352 3.216605 2.127957 1.126663 2.954119 9 C 2.487510 1.441232 2.508371 2.967987 2.846870 10 H 3.426653 2.128019 3.226119 3.904324 3.892717 11 H 2.913949 2.120029 3.245527 3.530757 2.830807 12 C 2.919502 2.517556 1.439897 2.486834 3.289815 13 H 3.952803 3.340489 2.135860 3.445587 4.392793 14 H 3.271597 3.124657 2.113778 2.835345 3.263239 15 H 3.472081 3.595093 1.095939 2.218593 4.180168 16 H 2.203820 1.095399 3.548928 3.360975 2.939110 17 C 3.277340 2.697275 3.290572 3.477540 4.372237 18 H 3.699406 2.756898 3.984587 4.223299 4.699198 19 C 3.657556 3.249843 2.654447 3.257201 4.719505 20 H 4.290002 3.701208 2.766619 3.772674 5.256263 21 C 3.883257 4.015150 2.886633 3.110904 4.923694 22 C 3.191601 3.202373 3.780220 3.419573 4.280644 23 O 3.628463 3.984877 3.590836 3.238732 4.675276 24 O 4.706860 5.007432 3.300884 3.600562 5.643329 25 O 3.481314 3.637933 4.708597 4.056315 4.432317 6 7 8 9 10 6 H 0.000000 7 H 2.800514 0.000000 8 H 2.331674 1.820522 0.000000 9 C 3.451328 3.536775 3.903864 0.000000 10 H 4.249370 4.584242 4.722990 1.119595 0.000000 11 H 3.931488 3.792830 4.581966 1.125727 1.812096 12 C 3.951166 2.920676 3.424309 1.584389 2.230686 13 H 4.926582 3.925184 4.241302 2.222861 2.345744 14 H 4.379362 2.826946 3.886923 2.154666 2.937091 15 H 4.110033 2.869344 2.431253 3.401366 3.898410 16 H 2.428490 4.203167 3.842697 2.205484 2.416811 17 C 3.275242 4.595175 3.421318 3.382885 3.354348 18 H 3.735745 5.298597 4.342282 3.357453 3.050858 19 C 3.885544 4.340232 3.160082 3.523325 3.540883 20 H 4.725242 4.759957 3.867002 3.541291 3.365352 21 C 3.886443 4.098729 2.529118 4.506049 4.789438 22 C 2.711292 4.471229 2.979197 4.277388 4.530086 23 O 3.227076 4.206395 2.433343 4.881800 5.262211 24 O 4.760198 4.381835 2.908013 5.350063 5.690779 25 O 2.663197 4.983473 3.597386 4.927858 5.230531 11 12 13 14 15 11 H 0.000000 12 C 2.150818 0.000000 13 H 2.805203 1.118416 0.000000 14 H 2.133145 1.126093 1.816378 0.000000 15 H 4.221900 2.205194 2.426137 2.912851 0.000000 16 H 2.892561 3.430609 4.072897 4.147326 4.306930 17 C 4.457518 3.761430 4.048639 4.806012 3.431887 18 H 4.363828 4.103795 4.310026 5.132287 4.252093 19 C 4.636338 3.313660 3.393563 4.394560 2.409146 20 H 4.627432 3.114794 2.835823 4.209021 2.358200 21 C 5.541477 4.032746 4.282842 4.957346 2.399075 22 C 5.240836 4.599886 5.117612 5.509378 3.934215 23 O 5.853076 4.746567 5.229436 5.602178 3.443449 24 O 6.328311 4.561635 4.722178 5.364302 2.506821 25 O 5.757560 5.472559 6.106783 6.283300 5.002264 16 17 18 19 20 16 H 0.000000 17 C 2.351860 0.000000 18 H 2.078786 1.089046 0.000000 19 C 3.307746 1.356504 2.223026 0.000000 20 H 3.858078 2.215311 2.757852 1.089444 0.000000 21 C 4.192276 2.307995 3.375074 1.487465 2.261926 22 C 2.874260 1.493160 2.264366 2.297317 3.370164 23 O 3.978160 2.357840 3.377867 2.347714 3.376078 24 O 5.321062 3.511531 4.561759 2.501271 2.924839 25 O 3.137775 2.505731 2.931869 3.500256 4.557876 21 22 23 24 25 21 C 0.000000 22 C 2.272542 0.000000 23 O 1.409518 1.410730 0.000000 24 O 1.219212 3.405793 2.242643 0.000000 25 O 3.402273 1.218612 2.239723 4.445712 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244173 1.111212 1.195228 2 6 0 1.576561 1.299513 -0.191883 3 6 0 1.219275 -1.292717 0.407551 4 6 0 0.909087 -0.405126 1.507821 5 1 0 2.121894 1.355812 1.853385 6 1 0 0.369788 1.741553 1.523083 7 1 0 1.548318 -0.641902 2.402339 8 1 0 -0.169841 -0.507878 1.815594 9 6 0 2.559708 0.444474 -0.807903 10 1 0 2.527381 0.511683 -1.925011 11 1 0 3.598098 0.729180 -0.479344 12 6 0 2.421310 -1.066659 -0.352260 13 1 0 2.496115 -1.733683 -1.246875 14 1 0 3.329197 -1.241961 0.290463 15 1 0 0.558364 -2.130580 0.158021 16 1 0 1.039941 2.042661 -0.791607 17 6 0 -0.773658 0.651735 -1.346070 18 1 0 -0.404357 1.335585 -2.108952 19 6 0 -0.736890 -0.702986 -1.287067 20 1 0 -0.233885 -1.412027 -1.943677 21 6 0 -1.606272 -1.147995 -0.165152 22 6 0 -1.620944 1.124039 -0.210921 23 8 0 -2.131377 -0.002877 0.467074 24 8 0 -1.943301 -2.230122 0.284171 25 8 0 -1.917211 2.215326 0.243320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1735977 0.7529240 0.6059168 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 483.0723044265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999395 0.026861 0.005117 0.021479 Ang= 3.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.458107988794E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001096456 0.002337568 -0.003870151 2 6 -0.002739634 -0.001302797 -0.001467654 3 6 0.001754762 -0.001985897 -0.000680377 4 6 -0.000745126 0.002900970 0.000564512 5 1 0.000239552 0.000293116 -0.000113334 6 1 -0.000609764 0.000751176 0.003805870 7 1 0.000073725 0.000036433 -0.000065278 8 1 0.001615146 -0.001173379 0.002826790 9 6 0.000182338 0.000476753 0.001109121 10 1 -0.000035641 0.000389107 -0.000113081 11 1 -0.000086974 -0.000154525 -0.000084991 12 6 0.000746017 -0.001777686 0.000089717 13 1 -0.000250565 -0.000311845 -0.000260760 14 1 -0.000198238 0.000086910 0.000083620 15 1 0.000464801 -0.000401095 0.000090243 16 1 0.000840016 -0.000481893 0.000254969 17 6 -0.000043444 -0.003186837 -0.003019299 18 1 0.000983813 0.000601738 0.001777310 19 6 -0.002111558 0.004707195 0.006266093 20 1 -0.000958310 0.000134885 -0.000054608 21 6 -0.000523565 0.000433094 -0.002955730 22 6 0.000547973 -0.001503952 -0.000067585 23 8 0.000291833 -0.000523365 -0.001750881 24 8 0.000244021 0.000094654 -0.001169553 25 8 -0.000777635 -0.000440327 -0.001194962 ------------------------------------------------------------------- Cartesian Forces: Max 0.006266093 RMS 0.001607753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004748376 RMS 0.001002276 Search for a saddle point. Step number 24 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01720 0.00123 0.00679 0.00792 0.00925 Eigenvalues --- 0.01219 0.01347 0.01790 0.02341 0.02538 Eigenvalues --- 0.02781 0.03020 0.03156 0.03622 0.03691 Eigenvalues --- 0.03752 0.03795 0.04046 0.04321 0.04476 Eigenvalues --- 0.04767 0.05179 0.05428 0.05882 0.06087 Eigenvalues --- 0.06431 0.06525 0.06922 0.07297 0.07460 Eigenvalues --- 0.07509 0.08971 0.09380 0.09604 0.10282 Eigenvalues --- 0.11916 0.12663 0.13566 0.14764 0.17044 Eigenvalues --- 0.18348 0.22625 0.26375 0.27325 0.28719 Eigenvalues --- 0.31411 0.31644 0.31843 0.31964 0.33381 Eigenvalues --- 0.33746 0.34745 0.35088 0.35404 0.35471 Eigenvalues --- 0.36112 0.37819 0.38787 0.38896 0.41799 Eigenvalues --- 0.43644 0.46567 0.47377 0.54545 0.59124 Eigenvalues --- 0.67666 1.12827 1.20106 1.46574 Eigenvectors required to have negative eigenvalues: R11 R7 D24 D41 D5 1 -0.47155 -0.45922 -0.18719 -0.17944 0.17700 D23 D42 D40 D2 A12 1 -0.17475 -0.16927 -0.16652 0.16174 0.16084 RFO step: Lambda0=1.434183698D-06 Lambda=-7.44319987D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01822617 RMS(Int)= 0.00018355 Iteration 2 RMS(Cart)= 0.00022094 RMS(Int)= 0.00005757 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71885 0.00134 0.00000 0.00462 0.00459 2.72344 R2 2.99346 -0.00087 0.00000 -0.00467 -0.00470 2.98876 R3 2.12407 0.00010 0.00000 0.00057 0.00057 2.12464 R4 2.12908 -0.00374 0.00000 -0.01128 -0.01128 2.11780 R5 2.72353 0.00010 0.00000 0.00146 0.00141 2.72495 R6 2.07000 -0.00024 0.00000 -0.00014 -0.00014 2.06987 R7 5.09711 0.00048 0.00000 0.00593 0.00594 5.10305 R8 2.73497 -0.00216 0.00000 -0.00776 -0.00774 2.72723 R9 2.72101 0.00009 0.00000 0.00019 0.00027 2.72128 R10 2.07102 -0.00058 0.00000 -0.00126 -0.00126 2.06977 R11 5.01618 0.00256 0.00000 0.01367 0.01365 5.02983 R12 2.12528 0.00006 0.00000 0.00073 0.00073 2.12602 R13 2.12908 -0.00317 0.00000 -0.00758 -0.00758 2.12150 R14 2.11573 -0.00009 0.00000 0.00093 0.00093 2.11666 R15 2.12732 -0.00008 0.00000 -0.00051 -0.00051 2.12681 R16 2.99406 -0.00166 0.00000 -0.00845 -0.00841 2.98566 R17 2.11350 -0.00006 0.00000 0.00047 0.00047 2.11397 R18 2.12801 -0.00010 0.00000 -0.00018 -0.00018 2.12783 R19 2.05800 0.00001 0.00000 0.00046 0.00046 2.05846 R20 2.56342 0.00475 0.00000 0.00706 0.00707 2.57049 R21 2.82166 0.00149 0.00000 -0.00216 -0.00215 2.81952 R22 2.05875 0.00047 0.00000 -0.00108 -0.00108 2.05767 R23 2.81090 0.00428 0.00000 0.01239 0.01240 2.82330 R24 2.66360 0.00145 0.00000 0.00138 0.00135 2.66495 R25 2.30398 0.00047 0.00000 -0.00026 -0.00026 2.30372 R26 2.66589 0.00030 0.00000 -0.00093 -0.00096 2.66494 R27 2.30284 0.00062 0.00000 0.00014 0.00014 2.30299 A1 1.94379 0.00059 0.00000 0.00854 0.00848 1.95226 A2 1.93440 -0.00007 0.00000 0.00379 0.00380 1.93820 A3 1.96776 -0.00073 0.00000 -0.02263 -0.02266 1.94511 A4 1.83169 -0.00045 0.00000 -0.00442 -0.00446 1.82723 A5 1.89016 0.00058 0.00000 0.01364 0.01378 1.90394 A6 1.89008 0.00010 0.00000 0.00255 0.00250 1.89259 A7 2.08522 -0.00133 0.00000 0.00662 0.00650 2.09172 A8 2.09839 0.00140 0.00000 -0.00485 -0.00481 2.09358 A9 1.75160 0.00141 0.00000 0.00075 0.00087 1.75247 A10 2.09746 -0.00004 0.00000 -0.00239 -0.00235 2.09511 A11 1.84316 -0.00019 0.00000 -0.01474 -0.01479 1.82836 A12 1.04928 -0.00025 0.00000 0.00287 0.00288 1.05215 A13 2.07579 -0.00041 0.00000 0.00232 0.00231 2.07810 A14 2.10913 0.00035 0.00000 -0.01218 -0.01224 2.09689 A15 1.76312 0.00216 0.00000 -0.00011 -0.00007 1.76306 A16 2.09823 0.00006 0.00000 0.00976 0.00978 2.10800 A17 1.81671 -0.00126 0.00000 -0.00046 -0.00051 1.81620 A18 1.13744 -0.00035 0.00000 0.00890 0.00895 1.14638 A19 1.97328 -0.00016 0.00000 -0.00669 -0.00674 1.96654 A20 1.81136 0.00028 0.00000 0.00286 0.00288 1.81424 A21 1.92174 -0.00076 0.00000 -0.00773 -0.00770 1.91404 A22 1.93236 0.00012 0.00000 0.00193 0.00192 1.93428 A23 1.93584 0.00079 0.00000 0.00736 0.00734 1.94318 A24 1.88370 -0.00033 0.00000 0.00224 0.00222 1.88592 A25 1.95106 -0.00009 0.00000 -0.00378 -0.00371 1.94735 A26 1.93311 0.00023 0.00000 0.00302 0.00307 1.93618 A27 1.96420 -0.00014 0.00000 -0.00157 -0.00181 1.96238 A28 1.87829 0.00003 0.00000 -0.00097 -0.00100 1.87729 A29 1.91950 0.00021 0.00000 -0.00075 -0.00070 1.91879 A30 1.81095 -0.00023 0.00000 0.00470 0.00479 1.81574 A31 1.95456 0.00073 0.00000 0.00150 0.00138 1.95594 A32 1.96524 -0.00002 0.00000 -0.00156 -0.00153 1.96371 A33 1.92562 -0.00032 0.00000 -0.00097 -0.00094 1.92468 A34 1.91022 -0.00048 0.00000 -0.00463 -0.00460 1.90562 A35 1.81542 -0.00011 0.00000 0.00443 0.00448 1.81989 A36 1.88575 0.00017 0.00000 0.00168 0.00167 1.88742 A37 1.42374 -0.00123 0.00000 -0.01456 -0.01461 1.40913 A38 1.76972 -0.00044 0.00000 -0.00515 -0.00522 1.76450 A39 1.66409 0.00218 0.00000 -0.00996 -0.00988 1.65420 A40 2.27626 -0.00020 0.00000 -0.01009 -0.01035 2.26591 A41 2.12509 -0.00042 0.00000 0.00349 0.00326 2.12835 A42 1.87361 0.00059 0.00000 0.01073 0.01070 1.88431 A43 1.84379 -0.00081 0.00000 0.00461 0.00459 1.84838 A44 1.47055 -0.00052 0.00000 -0.00560 -0.00560 1.46496 A45 1.45326 0.00294 0.00000 0.00715 0.00724 1.46051 A46 2.26045 0.00080 0.00000 0.00301 0.00296 2.26341 A47 1.89204 -0.00215 0.00000 -0.01400 -0.01396 1.87808 A48 2.12908 0.00128 0.00000 0.01082 0.01082 2.13990 A49 1.88914 0.00050 0.00000 0.00474 0.00474 1.89388 A50 2.35331 0.00095 0.00000 0.00547 0.00546 2.35878 A51 2.04068 -0.00145 0.00000 -0.01016 -0.01016 2.03052 A52 1.89442 0.00043 0.00000 -0.00285 -0.00285 1.89157 A53 2.35265 0.00015 0.00000 0.00431 0.00429 2.35694 A54 2.03560 -0.00055 0.00000 -0.00121 -0.00123 2.03437 A55 1.87403 0.00062 0.00000 0.00116 0.00112 1.87515 D1 -0.87679 -0.00007 0.00000 0.01961 0.01967 -0.85711 D2 2.19517 0.00042 0.00000 0.00924 0.00928 2.20445 D3 1.12463 0.00007 0.00000 0.00494 0.00494 1.12957 D4 1.15548 -0.00031 0.00000 0.02179 0.02183 1.17731 D5 -2.05574 0.00018 0.00000 0.01142 0.01143 -2.04431 D6 -3.12629 -0.00016 0.00000 0.00712 0.00710 -3.11919 D7 -3.00573 -0.00074 0.00000 0.01189 0.01199 -2.99374 D8 0.06623 -0.00025 0.00000 0.00152 0.00159 0.06782 D9 -1.00432 -0.00059 0.00000 -0.00277 -0.00274 -1.00706 D10 0.16685 -0.00022 0.00000 -0.00292 -0.00291 0.16394 D11 2.26158 0.00001 0.00000 -0.00232 -0.00234 2.25924 D12 -2.00927 -0.00056 0.00000 -0.00168 -0.00172 -2.01098 D13 -1.92726 -0.00018 0.00000 -0.00934 -0.00929 -1.93654 D14 0.16748 0.00005 0.00000 -0.00874 -0.00872 0.15876 D15 2.17981 -0.00052 0.00000 -0.00810 -0.00810 2.17172 D16 2.34012 -0.00034 0.00000 -0.01627 -0.01621 2.32390 D17 -1.84834 -0.00011 0.00000 -0.01566 -0.01564 -1.86398 D18 0.16400 -0.00068 0.00000 -0.01503 -0.01502 0.14898 D19 2.87827 0.00009 0.00000 -0.04250 -0.04252 2.83575 D20 -1.31041 0.00022 0.00000 -0.04420 -0.04418 -1.35459 D21 0.70790 -0.00001 0.00000 -0.03737 -0.03735 0.67055 D22 -0.19373 -0.00046 0.00000 -0.03203 -0.03202 -0.22574 D23 1.90078 -0.00033 0.00000 -0.03373 -0.03368 1.86710 D24 -2.36410 -0.00056 0.00000 -0.02690 -0.02684 -2.39094 D25 0.92598 -0.00085 0.00000 -0.03631 -0.03632 0.88965 D26 3.02048 -0.00072 0.00000 -0.03801 -0.03799 2.98250 D27 -1.24439 -0.00095 0.00000 -0.03118 -0.03115 -1.27555 D28 2.65962 0.00137 0.00000 0.02764 0.02767 2.68729 D29 -1.35985 0.00100 0.00000 0.01545 0.01542 -1.34443 D30 0.54133 0.00207 0.00000 0.02323 0.02323 0.56455 D31 -1.44579 0.00046 0.00000 0.02925 0.02922 -1.41658 D32 0.81792 0.00010 0.00000 0.01706 0.01697 0.83489 D33 2.71910 0.00116 0.00000 0.02485 0.02478 2.74387 D34 0.58219 0.00051 0.00000 0.03400 0.03403 0.61622 D35 2.84591 0.00014 0.00000 0.02180 0.02177 2.86769 D36 -1.53610 0.00121 0.00000 0.02959 0.02958 -1.50652 D37 0.69104 0.00054 0.00000 0.00236 0.00231 0.69335 D38 -1.33295 0.00021 0.00000 0.00170 0.00167 -1.33128 D39 2.85947 0.00003 0.00000 -0.00719 -0.00726 2.85221 D40 -2.46036 -0.00001 0.00000 -0.00880 -0.00876 -2.46911 D41 1.79883 -0.00034 0.00000 -0.00945 -0.00939 1.78944 D42 -0.29193 -0.00052 0.00000 -0.01835 -0.01832 -0.31025 D43 -1.28151 0.00079 0.00000 0.00196 0.00195 -1.27956 D44 2.97767 0.00046 0.00000 0.00130 0.00132 2.97899 D45 0.88692 0.00028 0.00000 -0.00759 -0.00761 0.87930 D46 -0.86122 -0.00075 0.00000 -0.02033 -0.02036 -0.88158 D47 -3.02280 -0.00067 0.00000 -0.01415 -0.01416 -3.03696 D48 1.15201 -0.00065 0.00000 -0.01455 -0.01458 1.13742 D49 2.29011 -0.00021 0.00000 -0.00912 -0.00909 2.28102 D50 0.12854 -0.00012 0.00000 -0.00294 -0.00289 0.12564 D51 -1.97984 -0.00010 0.00000 -0.00334 -0.00332 -1.98316 D52 1.08206 0.00086 0.00000 -0.01965 -0.01968 1.06238 D53 -1.07952 0.00094 0.00000 -0.01347 -0.01348 -1.09300 D54 3.09529 0.00097 0.00000 -0.01387 -0.01390 3.08139 D55 0.83164 -0.00038 0.00000 0.01451 0.01458 0.84622 D56 3.09163 0.00023 0.00000 0.01654 0.01655 3.10818 D57 -1.04081 0.00107 0.00000 0.02739 0.02736 -1.01345 D58 -1.32998 -0.00035 0.00000 0.01217 0.01225 -1.31773 D59 0.93001 0.00025 0.00000 0.01420 0.01423 0.94423 D60 3.08075 0.00110 0.00000 0.02505 0.02504 3.10578 D61 2.90931 -0.00090 0.00000 0.00082 0.00089 2.91020 D62 -1.11389 -0.00029 0.00000 0.00285 0.00287 -1.11102 D63 1.03685 0.00056 0.00000 0.01370 0.01367 1.05053 D64 0.16068 -0.00034 0.00000 0.03030 0.03030 0.19098 D65 2.35277 -0.00019 0.00000 0.02589 0.02587 2.37865 D66 -1.91873 -0.00027 0.00000 0.02802 0.02801 -1.89072 D67 -2.02699 -0.00028 0.00000 0.03699 0.03703 -1.98996 D68 0.16511 -0.00013 0.00000 0.03258 0.03260 0.19770 D69 2.17679 -0.00021 0.00000 0.03471 0.03474 2.21152 D70 2.25130 -0.00029 0.00000 0.03601 0.03601 2.28732 D71 -1.83979 -0.00014 0.00000 0.03160 0.03159 -1.80820 D72 0.17189 -0.00022 0.00000 0.03373 0.03373 0.20562 D73 0.24746 0.00026 0.00000 -0.00921 -0.00924 0.23822 D74 -1.41970 0.00136 0.00000 -0.00670 -0.00671 -1.42641 D75 1.78308 0.00262 0.00000 -0.00370 -0.00372 1.77936 D76 1.79360 -0.00178 0.00000 -0.03470 -0.03460 1.75900 D77 0.12644 -0.00069 0.00000 -0.03219 -0.03207 0.09437 D78 -2.95396 0.00058 0.00000 -0.02919 -0.02908 -2.98304 D79 -1.48660 -0.00209 0.00000 0.00059 0.00058 -1.48602 D80 3.12942 -0.00099 0.00000 0.00310 0.00311 3.13253 D81 0.04902 0.00027 0.00000 0.00610 0.00610 0.05512 D82 -1.86290 -0.00071 0.00000 0.00495 0.00503 -1.85787 D83 1.24165 0.00037 0.00000 0.01363 0.01367 1.25532 D84 2.96490 -0.00058 0.00000 0.02809 0.02828 2.99319 D85 -0.21373 0.00049 0.00000 0.03677 0.03692 -0.17681 D86 -0.05266 -0.00032 0.00000 -0.00210 -0.00217 -0.05482 D87 3.05190 0.00075 0.00000 0.00658 0.00647 3.05837 D88 1.79031 -0.00005 0.00000 -0.00065 -0.00070 1.78960 D89 -1.36186 -0.00040 0.00000 0.00616 0.00611 -1.35576 D90 -0.02990 -0.00020 0.00000 -0.00827 -0.00822 -0.03813 D91 3.10111 -0.00055 0.00000 -0.00146 -0.00141 3.09970 D92 -3.11585 0.00096 0.00000 -0.00531 -0.00525 -3.12110 D93 0.01517 0.00060 0.00000 0.00151 0.00156 0.01673 D94 -0.00390 0.00005 0.00000 0.00714 0.00713 0.00323 D95 -3.13708 0.00032 0.00000 0.00163 0.00168 -3.13540 D96 0.03331 0.00016 0.00000 -0.00351 -0.00346 0.02985 D97 -3.07888 -0.00070 0.00000 -0.01054 -0.01043 -3.08931 Item Value Threshold Converged? Maximum Force 0.004748 0.000450 NO RMS Force 0.001002 0.000300 NO Maximum Displacement 0.077341 0.001800 NO RMS Displacement 0.018252 0.001200 NO Predicted change in Energy=-3.876687D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.564563 -0.895228 -0.614617 2 6 0 1.442940 -1.328825 0.179717 3 6 0 1.537543 1.340653 -0.076059 4 6 0 2.539875 0.666141 -0.865458 5 1 0 3.535200 -1.082697 -0.079083 6 1 0 2.596497 -1.424561 -1.601907 7 1 0 3.572659 1.003986 -0.574028 8 1 0 2.403005 0.870716 -1.960793 9 6 0 1.120759 -0.638148 1.403838 10 1 0 0.077019 -0.864023 1.741754 11 1 0 1.819150 -0.941612 2.232581 12 6 0 1.322540 0.924390 1.285635 13 1 0 0.453120 1.444262 1.760239 14 1 0 2.238005 1.133849 1.906866 15 1 0 0.965319 2.169886 -0.505657 16 1 0 0.793133 -2.132049 -0.184044 17 6 0 -0.594436 -0.747696 -1.494693 18 1 0 -1.060087 -1.550069 -0.923802 19 6 0 -0.686302 0.600293 -1.337358 20 1 0 -1.182450 1.177195 -0.558472 21 6 0 -0.031895 1.238809 -2.518953 22 6 0 0.186595 -1.013700 -2.737820 23 8 0 0.489204 0.222211 -3.345835 24 8 0 0.134906 2.384687 -2.900114 25 8 0 0.613900 -2.012132 -3.290761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441183 0.000000 3 C 2.518726 2.683371 0.000000 4 C 1.581583 2.505103 1.443186 0.000000 5 H 1.124311 2.122524 3.140583 2.160437 0.000000 6 H 1.120694 2.124627 3.331066 2.217340 1.821271 7 H 2.150563 3.247436 2.122031 1.125040 2.144905 8 H 2.226399 3.215818 2.126520 1.122649 2.939135 9 C 2.494959 1.441980 2.505884 2.977376 2.868136 10 H 3.426562 2.126438 3.209076 3.899309 3.914368 11 H 2.943523 2.122667 3.258504 3.564009 2.882451 12 C 2.909397 2.512872 1.440038 2.485115 3.284314 13 H 3.946055 3.341826 2.135111 3.443008 4.389515 14 H 3.252948 3.111258 2.113150 2.827659 3.246503 15 H 3.458956 3.597059 1.095273 2.206792 4.167198 16 H 2.202971 1.095327 3.553232 3.368278 2.937872 17 C 3.282617 2.700419 3.304399 3.495536 4.378364 18 H 3.696282 2.744422 3.977766 4.227850 4.695599 19 C 3.650625 3.249105 2.661671 3.261172 4.715590 20 H 4.282312 3.703746 2.767273 3.769764 5.252918 21 C 3.862927 4.006333 2.905381 3.110626 4.905764 22 C 3.190103 3.192136 3.801711 3.444638 4.276306 23 O 3.607678 3.967977 3.611282 3.248783 4.653229 24 O 4.678095 4.998648 3.321549 3.588468 5.616312 25 O 3.494897 3.632965 4.735883 4.094461 4.439900 6 7 8 9 10 6 H 0.000000 7 H 2.811987 0.000000 8 H 2.331210 1.819057 0.000000 9 C 3.439586 3.552517 3.904045 0.000000 10 H 4.223983 4.590403 4.704081 1.120089 0.000000 11 H 3.942182 3.838906 4.605410 1.125457 1.811615 12 C 3.934265 2.920225 3.421926 1.579941 2.226610 13 H 4.912050 3.920991 4.239939 2.215670 2.338797 14 H 4.357231 2.820106 3.880109 2.154355 2.947645 15 H 4.096651 2.856959 2.423262 3.399322 3.878729 16 H 2.400624 4.208630 3.842541 2.204643 2.414416 17 C 3.263693 4.613100 3.438192 3.369774 3.307411 18 H 3.721046 5.301686 4.350696 3.317469 2.978063 19 C 3.866107 4.345617 3.163166 3.509040 3.493968 20 H 4.705139 4.758288 3.862114 3.528584 3.323232 21 C 3.852656 4.102522 2.525030 4.498874 4.752619 22 C 2.695688 4.496497 3.011191 4.262281 4.483413 23 O 3.192777 4.219216 2.449803 4.868108 5.218559 24 O 4.717536 4.374375 2.884217 5.351023 5.666075 25 O 2.669860 5.023132 3.644245 4.917723 5.189663 11 12 13 14 15 11 H 0.000000 12 C 2.150649 0.000000 13 H 2.789541 1.118663 0.000000 14 H 2.142211 1.126000 1.817600 0.000000 15 H 4.231831 2.210790 2.433755 2.917767 0.000000 16 H 2.882694 3.432499 4.084831 4.138314 4.317374 17 C 4.444723 3.768407 4.061604 4.809733 3.453014 18 H 4.315435 4.084296 4.296497 5.108180 4.256193 19 C 4.625929 3.319726 3.406710 4.400141 2.425531 20 H 4.613992 3.120836 2.850058 4.216548 2.366672 21 C 5.545960 4.050709 4.311488 4.975071 2.432015 22 C 5.232143 4.608119 5.132752 5.513017 3.965373 23 O 5.851663 4.757943 5.250400 5.610726 3.476597 24 O 6.343934 4.589492 4.764929 5.393948 2.543452 25 O 5.753776 5.483496 6.122508 6.288897 5.036821 16 17 18 19 20 16 H 0.000000 17 C 2.357876 0.000000 18 H 2.078549 1.089289 0.000000 19 C 3.314294 1.360245 2.221441 0.000000 20 H 3.872237 2.219792 2.754344 1.088873 0.000000 21 C 4.182720 2.304726 3.373355 1.494027 2.273996 22 C 2.853132 1.492024 2.265517 2.308293 3.379921 23 O 3.953711 2.354086 3.377502 2.357698 3.387597 24 O 5.311421 3.509839 4.562469 2.510110 2.945633 25 O 3.114192 2.506938 2.935682 3.511562 4.567722 21 22 23 24 25 21 C 0.000000 22 C 2.273640 0.000000 23 O 1.410230 1.410223 0.000000 24 O 1.219075 3.402653 2.236179 0.000000 25 O 3.403139 1.218687 2.238497 4.440051 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225160 1.080295 1.222098 2 6 0 1.557798 1.313472 -0.160650 3 6 0 1.247543 -1.295340 0.385537 4 6 0 0.919923 -0.445541 1.505043 5 1 0 2.092814 1.326767 1.893295 6 1 0 0.344393 1.695503 1.541038 7 1 0 1.563398 -0.690360 2.394828 8 1 0 -0.154146 -0.565991 1.808704 9 6 0 2.542455 0.485082 -0.811441 10 1 0 2.473142 0.561931 -1.926738 11 1 0 3.584270 0.789871 -0.514157 12 6 0 2.444946 -1.028380 -0.368564 13 1 0 2.537190 -1.682292 -1.271502 14 1 0 3.355084 -1.188549 0.274764 15 1 0 0.601254 -2.141872 0.129964 16 1 0 1.009955 2.068142 -0.735178 17 6 0 -0.780719 0.659318 -1.342039 18 1 0 -0.393944 1.350681 -2.089683 19 6 0 -0.724438 -0.699105 -1.299778 20 1 0 -0.212723 -1.394772 -1.962981 21 6 0 -1.599311 -1.152922 -0.176940 22 6 0 -1.628198 1.120374 -0.203909 23 8 0 -2.128186 -0.015011 0.466644 24 8 0 -1.936473 -2.234538 0.273138 25 8 0 -1.939295 2.205477 0.255406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1731737 0.7511186 0.6060250 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 482.9720258695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.006860 -0.000078 -0.004021 Ang= -0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495455876256E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173393 0.000264331 0.001042566 2 6 -0.001515506 0.000398333 -0.001629804 3 6 -0.000003877 0.000991998 -0.000239407 4 6 0.001300792 -0.000811856 0.000850611 5 1 -0.000086266 -0.000137403 0.000123928 6 1 0.000910758 0.000149548 -0.000438591 7 1 0.000071427 -0.000019494 -0.000135240 8 1 0.001286991 0.000229101 0.000389536 9 6 0.000362562 -0.000320378 0.000439230 10 1 0.000009821 -0.000020182 0.000087134 11 1 0.000108092 -0.000085760 -0.000094594 12 6 -0.000048321 -0.000544075 0.000337817 13 1 -0.000084748 0.000036253 -0.000130588 14 1 -0.000090023 0.000104946 0.000153512 15 1 -0.001100985 -0.000256599 0.000378693 16 1 0.000793683 -0.000727968 0.000254520 17 6 0.000258532 0.000077274 0.001317213 18 1 0.000376842 0.000423685 0.000892846 19 6 0.001924477 0.000225428 -0.001971191 20 1 -0.000609089 0.000336067 -0.000562247 21 6 -0.000999079 -0.000128483 -0.000041059 22 6 -0.000850199 0.000296275 -0.000186672 23 8 -0.000600705 -0.000598223 -0.000364463 24 8 -0.000506822 0.000694022 0.000033176 25 8 -0.000734965 -0.000576839 -0.000506928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001971191 RMS 0.000662564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002405440 RMS 0.000610151 Search for a saddle point. Step number 25 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01746 -0.00146 0.00662 0.00793 0.01019 Eigenvalues --- 0.01214 0.01369 0.01792 0.02341 0.02568 Eigenvalues --- 0.02777 0.03019 0.03157 0.03624 0.03703 Eigenvalues --- 0.03756 0.03795 0.04053 0.04372 0.04478 Eigenvalues --- 0.04777 0.05197 0.05436 0.05889 0.06079 Eigenvalues --- 0.06429 0.06528 0.06936 0.07293 0.07474 Eigenvalues --- 0.07508 0.08968 0.09378 0.09638 0.10285 Eigenvalues --- 0.11906 0.12660 0.13555 0.14757 0.17050 Eigenvalues --- 0.18376 0.22636 0.26380 0.27334 0.28715 Eigenvalues --- 0.31460 0.31644 0.31843 0.31964 0.33385 Eigenvalues --- 0.33745 0.34774 0.35088 0.35404 0.35477 Eigenvalues --- 0.36115 0.37824 0.38791 0.38907 0.41794 Eigenvalues --- 0.43640 0.46537 0.47378 0.54579 0.59142 Eigenvalues --- 0.67699 1.12800 1.20107 1.46438 Eigenvectors required to have negative eigenvalues: R11 R7 D24 D23 D5 1 -0.46166 -0.45724 -0.19659 -0.18722 0.18179 D41 D42 D2 D40 A12 1 -0.17623 -0.16688 0.16557 -0.16243 0.16228 RFO step: Lambda0=8.740140366D-06 Lambda=-1.69352085D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05835481 RMS(Int)= 0.00171599 Iteration 2 RMS(Cart)= 0.00212590 RMS(Int)= 0.00045242 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00045241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72344 0.00054 0.00000 -0.00977 -0.00972 2.71372 R2 2.98876 0.00018 0.00000 0.00863 0.00880 2.99756 R3 2.12464 0.00001 0.00000 -0.00030 -0.00030 2.12434 R4 2.11780 0.00034 0.00000 0.00416 0.00416 2.12197 R5 2.72495 -0.00010 0.00000 0.00168 0.00149 2.72644 R6 2.06987 -0.00002 0.00000 0.00153 0.00153 2.07140 R7 5.10305 0.00079 0.00000 -0.01979 -0.01971 5.08334 R8 2.72723 0.00142 0.00000 0.00619 0.00631 2.73354 R9 2.72128 0.00026 0.00000 0.00328 0.00350 2.72478 R10 2.06977 0.00023 0.00000 -0.00091 -0.00091 2.06885 R11 5.02983 0.00146 0.00000 0.12201 0.12181 5.15164 R12 2.12602 0.00002 0.00000 -0.00107 -0.00107 2.12495 R13 2.12150 -0.00050 0.00000 0.00100 0.00100 2.12250 R14 2.11666 0.00002 0.00000 0.00371 0.00371 2.12037 R15 2.12681 0.00002 0.00000 -0.00183 -0.00183 2.12497 R16 2.98566 -0.00057 0.00000 0.00065 0.00067 2.98633 R17 2.11397 0.00003 0.00000 -0.00152 -0.00152 2.11245 R18 2.12783 0.00003 0.00000 -0.00032 -0.00032 2.12751 R19 2.05846 -0.00001 0.00000 -0.00045 -0.00045 2.05801 R20 2.57049 0.00050 0.00000 -0.00898 -0.00959 2.56090 R21 2.81952 -0.00022 0.00000 0.00233 0.00209 2.82160 R22 2.05767 0.00005 0.00000 0.00201 0.00201 2.05968 R23 2.82330 -0.00054 0.00000 -0.00823 -0.00823 2.81508 R24 2.66495 0.00033 0.00000 0.00325 0.00364 2.66859 R25 2.30372 0.00057 0.00000 -0.00106 -0.00106 2.30265 R26 2.66494 -0.00016 0.00000 -0.00128 -0.00105 2.66389 R27 2.30299 0.00044 0.00000 0.00011 0.00011 2.30310 A1 1.95226 0.00012 0.00000 0.00445 0.00363 1.95590 A2 1.93820 -0.00050 0.00000 0.00316 0.00333 1.94153 A3 1.94511 0.00081 0.00000 0.01118 0.01143 1.95654 A4 1.82723 0.00030 0.00000 -0.00130 -0.00099 1.82624 A5 1.90394 -0.00062 0.00000 -0.01774 -0.01756 1.88638 A6 1.89259 -0.00017 0.00000 -0.00106 -0.00128 1.89131 A7 2.09172 -0.00063 0.00000 0.02102 0.02046 2.11218 A8 2.09358 0.00113 0.00000 -0.01408 -0.01386 2.07971 A9 1.75247 0.00176 0.00000 0.02353 0.02425 1.77672 A10 2.09511 -0.00044 0.00000 -0.00810 -0.00788 2.08723 A11 1.82836 -0.00103 0.00000 -0.04894 -0.04928 1.77909 A12 1.05215 0.00016 0.00000 0.00250 0.00287 1.05502 A13 2.07810 -0.00083 0.00000 -0.01931 -0.01971 2.05839 A14 2.09689 0.00114 0.00000 0.02842 0.02682 2.12371 A15 1.76306 0.00173 0.00000 -0.01246 -0.01187 1.75119 A16 2.10800 -0.00032 0.00000 -0.00798 -0.00767 2.10034 A17 1.81620 -0.00091 0.00000 0.02195 0.02122 1.83742 A18 1.14638 -0.00030 0.00000 -0.05503 -0.05416 1.09223 A19 1.96654 -0.00017 0.00000 0.00093 0.00031 1.96685 A20 1.81424 0.00046 0.00000 -0.00151 -0.00109 1.81315 A21 1.91404 -0.00038 0.00000 -0.00333 -0.00334 1.91070 A22 1.93428 -0.00004 0.00000 -0.00089 -0.00074 1.93354 A23 1.94318 0.00052 0.00000 0.00275 0.00294 1.94611 A24 1.88592 -0.00042 0.00000 0.00177 0.00167 1.88759 A25 1.94735 -0.00016 0.00000 -0.02222 -0.02142 1.92593 A26 1.93618 -0.00007 0.00000 0.01553 0.01602 1.95221 A27 1.96238 0.00033 0.00000 0.00925 0.00678 1.96916 A28 1.87729 0.00006 0.00000 -0.00115 -0.00142 1.87587 A29 1.91879 -0.00015 0.00000 -0.00106 -0.00024 1.91855 A30 1.81574 0.00001 0.00000 0.00110 0.00161 1.81736 A31 1.95594 0.00020 0.00000 -0.01346 -0.01517 1.94077 A32 1.96371 -0.00006 0.00000 0.01123 0.01165 1.97536 A33 1.92468 -0.00008 0.00000 -0.00321 -0.00278 1.92190 A34 1.90562 -0.00006 0.00000 -0.00434 -0.00349 1.90214 A35 1.81989 -0.00001 0.00000 0.00568 0.00593 1.82582 A36 1.88742 0.00001 0.00000 0.00412 0.00386 1.89128 A37 1.40913 -0.00101 0.00000 0.00777 0.00790 1.41703 A38 1.76450 0.00040 0.00000 0.02790 0.02655 1.79105 A39 1.65420 0.00171 0.00000 -0.04078 -0.04014 1.61406 A40 2.26591 0.00029 0.00000 0.01440 0.01399 2.27991 A41 2.12835 -0.00010 0.00000 -0.00719 -0.00695 2.12140 A42 1.88431 -0.00028 0.00000 -0.00710 -0.00693 1.87738 A43 1.84838 -0.00036 0.00000 -0.01389 -0.01489 1.83350 A44 1.46496 -0.00074 0.00000 0.02453 0.02487 1.48983 A45 1.46051 0.00205 0.00000 -0.02170 -0.02102 1.43949 A46 2.26341 0.00011 0.00000 -0.00479 -0.00476 2.25865 A47 1.87808 0.00020 0.00000 0.01344 0.01294 1.89101 A48 2.13990 -0.00036 0.00000 -0.00837 -0.00790 2.13201 A49 1.89388 -0.00007 0.00000 -0.00625 -0.00654 1.88734 A50 2.35878 -0.00055 0.00000 0.00020 0.00030 2.35908 A51 2.03052 0.00062 0.00000 0.00609 0.00619 2.03671 A52 1.89157 0.00021 0.00000 0.00298 0.00228 1.89386 A53 2.35694 -0.00039 0.00000 -0.00501 -0.00476 2.35219 A54 2.03437 0.00020 0.00000 0.00250 0.00276 2.03712 A55 1.87515 -0.00005 0.00000 0.00006 -0.00001 1.87514 D1 -0.85711 -0.00038 0.00000 0.05319 0.05318 -0.80394 D2 2.20445 0.00035 0.00000 0.03619 0.03600 2.24045 D3 1.12957 -0.00069 0.00000 0.01877 0.01857 1.14814 D4 1.17731 -0.00025 0.00000 0.05640 0.05640 1.23371 D5 -2.04431 0.00048 0.00000 0.03940 0.03923 -2.00508 D6 -3.11919 -0.00056 0.00000 0.02197 0.02179 -3.09740 D7 -2.99374 -0.00025 0.00000 0.06488 0.06505 -2.92869 D8 0.06782 0.00048 0.00000 0.04788 0.04787 0.11570 D9 -1.00706 -0.00056 0.00000 0.03046 0.03044 -0.97662 D10 0.16394 -0.00036 0.00000 -0.01471 -0.01479 0.14915 D11 2.25924 -0.00022 0.00000 -0.01624 -0.01620 2.24304 D12 -2.01098 -0.00063 0.00000 -0.01646 -0.01632 -2.02730 D13 -1.93654 -0.00001 0.00000 -0.02011 -0.02017 -1.95671 D14 0.15876 0.00013 0.00000 -0.02164 -0.02158 0.13718 D15 2.17172 -0.00029 0.00000 -0.02185 -0.02170 2.15002 D16 2.32390 0.00032 0.00000 -0.01007 -0.01028 2.31362 D17 -1.86398 0.00047 0.00000 -0.01160 -0.01169 -1.87567 D18 0.14898 0.00005 0.00000 -0.01181 -0.01181 0.13717 D19 2.83575 0.00070 0.00000 -0.11036 -0.11074 2.72501 D20 -1.35459 0.00061 0.00000 -0.11617 -0.11623 -1.47082 D21 0.67055 0.00078 0.00000 -0.09896 -0.09922 0.57133 D22 -0.22574 -0.00011 0.00000 -0.09307 -0.09322 -0.31896 D23 1.86710 -0.00019 0.00000 -0.09888 -0.09871 1.76839 D24 -2.39094 -0.00003 0.00000 -0.08166 -0.08170 -2.47264 D25 0.88965 -0.00046 0.00000 -0.11546 -0.11547 0.77419 D26 2.98250 -0.00054 0.00000 -0.12127 -0.12096 2.86154 D27 -1.27555 -0.00038 0.00000 -0.10406 -0.10395 -1.37949 D28 2.68729 0.00080 0.00000 0.04356 0.04373 2.73102 D29 -1.34443 0.00095 0.00000 0.05776 0.05827 -1.28616 D30 0.56455 0.00114 0.00000 0.04515 0.04502 0.60957 D31 -1.41658 0.00047 0.00000 0.05755 0.05666 -1.35991 D32 0.83489 0.00062 0.00000 0.07175 0.07120 0.90609 D33 2.74387 0.00081 0.00000 0.05914 0.05796 2.80183 D34 0.61622 0.00048 0.00000 0.07303 0.07303 0.68925 D35 2.86769 0.00063 0.00000 0.08723 0.08757 2.95525 D36 -1.50652 0.00082 0.00000 0.07463 0.07432 -1.43219 D37 0.69335 0.00067 0.00000 0.02714 0.02702 0.72037 D38 -1.33128 0.00023 0.00000 0.02903 0.02868 -1.30261 D39 2.85221 0.00045 0.00000 0.02556 0.02510 2.87731 D40 -2.46911 0.00041 0.00000 0.08851 0.08936 -2.37975 D41 1.78944 -0.00003 0.00000 0.09039 0.09101 1.88045 D42 -0.31025 0.00019 0.00000 0.08692 0.08743 -0.22282 D43 -1.27956 0.00098 0.00000 0.01738 0.01777 -1.26179 D44 2.97899 0.00054 0.00000 0.01927 0.01942 2.99841 D45 0.87930 0.00075 0.00000 0.01580 0.01584 0.89514 D46 -0.88158 -0.00046 0.00000 -0.07369 -0.07341 -0.95499 D47 -3.03696 -0.00049 0.00000 -0.06620 -0.06596 -3.10292 D48 1.13742 -0.00040 0.00000 -0.07681 -0.07689 1.06053 D49 2.28102 -0.00021 0.00000 -0.13590 -0.13531 2.14571 D50 0.12564 -0.00024 0.00000 -0.12841 -0.12786 -0.00221 D51 -1.98316 -0.00016 0.00000 -0.13902 -0.13879 -2.12195 D52 1.06238 0.00065 0.00000 -0.08333 -0.08328 0.97910 D53 -1.09300 0.00062 0.00000 -0.07584 -0.07583 -1.16882 D54 3.08139 0.00071 0.00000 -0.08645 -0.08676 2.99463 D55 0.84622 -0.00017 0.00000 0.06200 0.06182 0.90804 D56 3.10818 -0.00030 0.00000 0.06255 0.06227 -3.11274 D57 -1.01345 -0.00093 0.00000 0.05333 0.05305 -0.96040 D58 -1.31773 0.00037 0.00000 0.07991 0.08039 -1.23733 D59 0.94423 0.00024 0.00000 0.08047 0.08084 1.02507 D60 3.10578 -0.00039 0.00000 0.07125 0.07163 -3.10578 D61 2.91020 0.00039 0.00000 0.09949 0.10009 3.01029 D62 -1.11102 0.00026 0.00000 0.10004 0.10053 -1.01049 D63 1.05053 -0.00038 0.00000 0.09082 0.09132 1.14184 D64 0.19098 -0.00018 0.00000 0.10836 0.10833 0.29931 D65 2.37865 -0.00016 0.00000 0.11006 0.11005 2.48870 D66 -1.89072 -0.00019 0.00000 0.11573 0.11592 -1.77480 D67 -1.98996 -0.00009 0.00000 0.13140 0.13151 -1.85846 D68 0.19770 -0.00007 0.00000 0.13311 0.13323 0.33093 D69 2.21152 -0.00010 0.00000 0.13878 0.13910 2.35062 D70 2.28732 -0.00010 0.00000 0.13263 0.13242 2.41974 D71 -1.80820 -0.00008 0.00000 0.13434 0.13414 -1.67406 D72 0.20562 -0.00010 0.00000 0.14000 0.14001 0.34563 D73 0.23822 -0.00049 0.00000 -0.06140 -0.06162 0.17660 D74 -1.42641 0.00078 0.00000 -0.08081 -0.08060 -1.50701 D75 1.77936 0.00168 0.00000 -0.08553 -0.08566 1.69370 D76 1.75900 -0.00144 0.00000 -0.02597 -0.02632 1.73268 D77 0.09437 -0.00018 0.00000 -0.04538 -0.04530 0.04908 D78 -2.98304 0.00073 0.00000 -0.05009 -0.05036 -3.03339 D79 -1.48602 -0.00241 0.00000 -0.02559 -0.02581 -1.51183 D80 3.13253 -0.00114 0.00000 -0.04500 -0.04479 3.08774 D81 0.05512 -0.00024 0.00000 -0.04971 -0.04985 0.00527 D82 -1.85787 -0.00077 0.00000 0.03188 0.03246 -1.82541 D83 1.25532 -0.00004 0.00000 0.05387 0.05443 1.30975 D84 2.99319 -0.00063 0.00000 0.04790 0.04771 3.04090 D85 -0.17681 0.00010 0.00000 0.06990 0.06968 -0.10713 D86 -0.05482 0.00022 0.00000 0.04601 0.04576 -0.00907 D87 3.05837 0.00094 0.00000 0.06801 0.06772 3.12609 D88 1.78960 0.00042 0.00000 0.01650 0.01568 1.80528 D89 -1.35576 -0.00021 0.00000 0.03200 0.03128 -1.32448 D90 -0.03813 0.00019 0.00000 0.03798 0.03830 0.00017 D91 3.09970 -0.00044 0.00000 0.05348 0.05390 -3.12958 D92 -3.12110 0.00099 0.00000 0.03359 0.03363 -3.08747 D93 0.01673 0.00037 0.00000 0.04910 0.04923 0.06596 D94 0.00323 -0.00005 0.00000 -0.00899 -0.00909 -0.00586 D95 -3.13540 0.00045 0.00000 -0.02119 -0.02140 3.12639 D96 0.02985 -0.00008 0.00000 -0.02095 -0.02081 0.00904 D97 -3.08931 -0.00065 0.00000 -0.03818 -0.03813 -3.12744 Item Value Threshold Converged? Maximum Force 0.002405 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.260476 0.001800 NO RMS Displacement 0.058300 0.001200 NO Predicted change in Energy=-9.106550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.575038 -0.856259 -0.641960 2 6 0 1.465564 -1.312082 0.147664 3 6 0 1.543918 1.370897 -0.045683 4 6 0 2.552160 0.716098 -0.850124 5 1 0 3.552948 -1.060336 -0.126436 6 1 0 2.600763 -1.341493 -1.654275 7 1 0 3.582882 1.044033 -0.542698 8 1 0 2.422346 0.947486 -1.941516 9 6 0 1.092744 -0.635793 1.366362 10 1 0 0.012896 -0.826824 1.603916 11 1 0 1.699524 -0.990268 2.244220 12 6 0 1.365207 0.919895 1.312149 13 1 0 0.541033 1.452311 1.847763 14 1 0 2.317368 1.061980 1.895842 15 1 0 0.903456 2.158498 -0.455632 16 1 0 0.840610 -2.129196 -0.230846 17 6 0 -0.618841 -0.753656 -1.458406 18 1 0 -1.075622 -1.540437 -0.859776 19 6 0 -0.713001 0.594886 -1.363218 20 1 0 -1.243509 1.201422 -0.629303 21 6 0 -0.005187 1.197680 -2.527163 22 6 0 0.164232 -1.064811 -2.691051 23 8 0 0.513181 0.148691 -3.317797 24 8 0 0.215895 2.332930 -2.910704 25 8 0 0.545156 -2.089318 -3.230149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436040 0.000000 3 C 2.525663 2.691077 0.000000 4 C 1.586241 2.507944 1.446526 0.000000 5 H 1.124154 2.120301 3.154935 2.163566 0.000000 6 H 1.122896 2.129912 3.325890 2.209683 1.822086 7 H 2.153303 3.242054 2.123967 1.124473 2.145354 8 H 2.228375 3.222693 2.131922 1.123178 2.933280 9 C 2.505825 1.442771 2.494841 2.978307 2.908829 10 H 3.407256 2.113384 3.145661 3.853671 3.947228 11 H 3.019026 2.133975 3.292866 3.635057 3.010000 12 C 2.904644 2.519487 1.441891 2.475039 3.282842 13 H 3.957953 3.374457 2.144189 3.444596 4.391183 14 H 3.191626 3.068855 2.112623 2.777606 3.181272 15 H 3.452197 3.567192 1.094790 2.225841 4.181994 16 H 2.190349 1.096136 3.574853 3.377663 2.917215 17 C 3.298177 2.689990 3.344703 3.547595 4.389991 18 H 3.720600 2.743120 4.000075 4.272335 4.710833 19 C 3.665683 3.265798 2.726128 3.307451 4.740012 20 H 4.337685 3.776302 2.852908 3.832937 5.326766 21 C 3.798713 3.951799 2.930439 3.095870 4.849996 22 C 3.170844 3.132556 3.851516 3.501835 4.249785 23 O 3.524384 3.879473 3.641831 3.250969 4.570199 24 O 4.569867 4.919492 3.301136 3.509740 5.513831 25 O 3.512773 3.586205 4.807435 4.190816 4.442821 6 7 8 9 10 6 H 0.000000 7 H 2.809074 0.000000 8 H 2.313820 1.820125 0.000000 9 C 3.449113 3.559089 3.900855 0.000000 10 H 4.192583 4.566493 4.639365 1.122050 0.000000 11 H 4.016697 3.930946 4.668806 1.124487 1.811468 12 C 3.929395 2.893778 3.421205 1.580297 2.228205 13 H 4.930730 3.890224 4.260613 2.212760 2.352200 14 H 4.296548 2.747422 3.840501 2.159279 2.993892 15 H 4.070323 2.903263 2.445695 3.341190 3.734566 16 H 2.396824 4.205555 3.859308 2.201113 2.397423 17 C 3.278684 4.660975 3.517968 3.304955 3.127661 18 H 3.766513 5.336824 4.426703 3.236647 2.786377 19 C 3.849066 4.396544 3.207671 3.496554 3.369283 20 H 4.721802 4.829733 3.901907 3.579960 3.267966 21 C 3.741699 4.103163 2.509681 4.441465 4.600517 22 C 2.662357 4.555197 3.116123 4.184351 4.304217 23 O 3.057115 4.233896 2.485384 4.784626 5.042338 24 O 4.557148 4.313387 2.779786 5.279723 5.514259 25 O 2.695949 5.125238 3.795602 4.851855 5.024478 11 12 13 14 15 11 H 0.000000 12 C 2.151568 0.000000 13 H 2.732302 1.117860 0.000000 14 H 2.171364 1.125832 1.819350 0.000000 15 H 4.223465 2.207352 2.436325 2.954815 0.000000 16 H 2.856719 3.457310 4.151814 4.109407 4.294043 17 C 4.374957 3.796471 4.140333 4.813402 3.435635 18 H 4.199871 4.090004 4.347515 5.087081 4.214523 19 C 4.620238 3.403258 3.552208 4.474683 2.425186 20 H 4.660696 3.264031 3.063233 4.367568 2.357036 21 C 5.518991 4.086009 4.416240 4.997565 2.457651 22 C 5.169099 4.626771 5.203722 5.495346 3.991651 23 O 5.800058 4.770441 5.327590 5.592068 3.519038 24 O 6.310154 4.598922 4.850177 5.397629 2.555494 25 O 5.701684 5.510020 6.190989 6.272735 5.086282 16 17 18 19 20 16 H 0.000000 17 C 2.351385 0.000000 18 H 2.100984 1.089051 0.000000 19 C 3.334156 1.355173 2.223635 0.000000 20 H 3.949093 2.213584 2.756646 1.089934 0.000000 21 C 4.129958 2.307927 3.379837 1.489674 2.266126 22 C 2.764599 1.493129 2.262084 2.299407 3.371699 23 O 3.850356 2.356488 3.379247 2.350104 3.379675 24 O 5.242373 3.511832 4.569168 2.505665 2.935125 25 O 3.014084 2.505585 2.923502 3.503333 4.559901 21 22 23 24 25 21 C 0.000000 22 C 2.274737 0.000000 23 O 1.412156 1.409668 0.000000 24 O 1.218513 3.405226 2.241652 0.000000 25 O 3.406086 1.218747 2.239952 4.445979 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.164954 1.019263 1.285655 2 6 0 1.470680 1.357554 -0.076072 3 6 0 1.328032 -1.302568 0.305104 4 6 0 0.967433 -0.542368 1.481753 5 1 0 2.014012 1.286607 1.972204 6 1 0 0.237853 1.536474 1.651541 7 1 0 1.645495 -0.794125 2.342735 8 1 0 -0.090434 -0.749290 1.797394 9 6 0 2.456622 0.615082 -0.823228 10 1 0 2.263923 0.709345 -1.924581 11 1 0 3.498728 0.990438 -0.629335 12 6 0 2.514020 -0.910544 -0.415174 13 1 0 2.696035 -1.525306 -1.330898 14 1 0 3.417073 -0.992276 0.252143 15 1 0 0.706620 -2.126811 -0.059638 16 1 0 0.880537 2.132114 -0.579364 17 6 0 -0.807685 0.680658 -1.335798 18 1 0 -0.430342 1.408159 -2.053005 19 6 0 -0.752489 -0.673382 -1.340292 20 1 0 -0.274988 -1.344105 -2.054490 21 6 0 -1.557095 -1.179288 -0.193210 22 6 0 -1.649205 1.093498 -0.173541 23 8 0 -2.092680 -0.067039 0.492527 24 8 0 -1.824699 -2.279990 0.255808 25 8 0 -2.004634 2.162198 0.292179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1645917 0.7562344 0.6115412 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 483.2598557143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999661 -0.019468 -0.004409 -0.016693 Ang= -2.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.476993635556E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002806265 0.002785873 -0.000392301 2 6 -0.003387741 -0.000373716 -0.001092739 3 6 0.002440669 -0.003521617 0.000750843 4 6 -0.002308577 0.003291664 0.001634790 5 1 0.000064482 0.000491920 0.000167127 6 1 0.000371957 -0.000979278 0.001344714 7 1 -0.000058805 0.000003199 -0.000000182 8 1 0.001142032 0.000052709 0.001090233 9 6 -0.000397290 -0.000440132 0.000460631 10 1 0.000324447 -0.000073475 0.001059574 11 1 0.000753893 0.000363303 -0.000451017 12 6 0.000935911 -0.001345192 -0.001320375 13 1 -0.000199078 -0.000021951 -0.000468443 14 1 -0.000320745 -0.000109706 0.000425752 15 1 0.000775254 -0.000278355 -0.000929947 16 1 -0.000018497 -0.000648417 0.000265288 17 6 0.000234329 -0.003293038 -0.002451075 18 1 -0.000532789 0.000877877 0.001288411 19 6 -0.002107488 0.005110253 0.004037700 20 1 0.000326641 0.000249945 -0.000033396 21 6 -0.000018786 -0.002091318 -0.001921347 22 6 0.000148409 -0.001109735 -0.001088152 23 8 -0.000439875 0.000473299 -0.000909734 24 8 -0.000574870 0.000652159 -0.001135546 25 8 0.000040252 -0.000066267 -0.000330811 ------------------------------------------------------------------- Cartesian Forces: Max 0.005110253 RMS 0.001471138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004154167 RMS 0.000887722 Search for a saddle point. Step number 26 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01432 0.00134 0.00297 0.00751 0.00892 Eigenvalues --- 0.01260 0.01267 0.01857 0.02340 0.02526 Eigenvalues --- 0.02761 0.03014 0.03157 0.03622 0.03704 Eigenvalues --- 0.03757 0.03794 0.04059 0.04292 0.04452 Eigenvalues --- 0.04774 0.05214 0.05443 0.05910 0.06051 Eigenvalues --- 0.06428 0.06535 0.06959 0.07302 0.07482 Eigenvalues --- 0.07508 0.08964 0.09377 0.09640 0.10297 Eigenvalues --- 0.11939 0.12657 0.13479 0.14710 0.17056 Eigenvalues --- 0.18411 0.22554 0.26406 0.27364 0.28694 Eigenvalues --- 0.31387 0.31642 0.31839 0.31962 0.33389 Eigenvalues --- 0.33746 0.34762 0.35069 0.35400 0.35477 Eigenvalues --- 0.36106 0.37826 0.38796 0.38895 0.41766 Eigenvalues --- 0.43605 0.46413 0.47403 0.54626 0.59037 Eigenvalues --- 0.67733 1.12259 1.20111 1.43726 Eigenvectors required to have negative eigenvalues: R11 R7 D5 D41 D42 1 -0.50847 -0.42830 0.18366 -0.17082 -0.16761 D51 D40 D24 D8 D23 1 0.16473 -0.16164 -0.15981 0.15549 -0.15490 RFO step: Lambda0=7.511020273D-05 Lambda=-9.09487535D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03628340 RMS(Int)= 0.00091228 Iteration 2 RMS(Cart)= 0.00108563 RMS(Int)= 0.00020893 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00020893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71372 0.00230 0.00000 0.00878 0.00880 2.72252 R2 2.99756 -0.00011 0.00000 -0.00433 -0.00435 2.99321 R3 2.12434 0.00004 0.00000 -0.00056 -0.00056 2.12379 R4 2.12197 -0.00078 0.00000 -0.00364 -0.00364 2.11833 R5 2.72644 -0.00053 0.00000 -0.00073 -0.00084 2.72560 R6 2.07140 0.00040 0.00000 0.00071 0.00071 2.07211 R7 5.08334 0.00141 0.00000 -0.00133 -0.00143 5.08192 R8 2.73354 -0.00365 0.00000 -0.00611 -0.00613 2.72741 R9 2.72478 -0.00098 0.00000 -0.00111 -0.00085 2.72393 R10 2.06885 -0.00031 0.00000 0.00070 0.00070 2.06955 R11 5.15164 0.00239 0.00000 -0.09597 -0.09596 5.05567 R12 2.12495 -0.00005 0.00000 0.00111 0.00111 2.12606 R13 2.12250 -0.00118 0.00000 0.00162 0.00162 2.12412 R14 2.12037 -0.00008 0.00000 -0.00266 -0.00266 2.11770 R15 2.12497 -0.00006 0.00000 0.00190 0.00190 2.12687 R16 2.98633 -0.00150 0.00000 -0.00488 -0.00473 2.98160 R17 2.11245 -0.00009 0.00000 0.00128 0.00128 2.11373 R18 2.12751 -0.00006 0.00000 0.00040 0.00040 2.12791 R19 2.05801 0.00030 0.00000 0.00036 0.00036 2.05837 R20 2.56090 0.00415 0.00000 0.01149 0.01127 2.57217 R21 2.82160 0.00159 0.00000 0.00006 0.00000 2.82161 R22 2.05968 -0.00004 0.00000 -0.00155 -0.00155 2.05812 R23 2.81508 0.00206 0.00000 0.00549 0.00550 2.82057 R24 2.66859 0.00004 0.00000 -0.00709 -0.00700 2.66159 R25 2.30265 0.00086 0.00000 0.00096 0.00096 2.30361 R26 2.66389 0.00019 0.00000 0.00281 0.00286 2.66675 R27 2.30310 0.00021 0.00000 -0.00022 -0.00022 2.30288 A1 1.95590 -0.00006 0.00000 0.00111 0.00084 1.95674 A2 1.94153 0.00004 0.00000 0.00715 0.00719 1.94873 A3 1.95654 -0.00041 0.00000 -0.01637 -0.01629 1.94025 A4 1.82624 -0.00012 0.00000 0.00119 0.00122 1.82747 A5 1.88638 0.00073 0.00000 0.01489 0.01502 1.90139 A6 1.89131 -0.00013 0.00000 -0.00674 -0.00681 1.88449 A7 2.11218 -0.00139 0.00000 -0.00487 -0.00508 2.10710 A8 2.07971 0.00158 0.00000 0.00602 0.00637 2.08609 A9 1.77672 0.00153 0.00000 -0.03325 -0.03288 1.74384 A10 2.08723 -0.00011 0.00000 0.00052 0.00020 2.08743 A11 1.77909 -0.00016 0.00000 0.03660 0.03650 1.81559 A12 1.05502 -0.00008 0.00000 0.01583 0.01603 1.07105 A13 2.05839 -0.00028 0.00000 0.00845 0.00808 2.06646 A14 2.12371 -0.00008 0.00000 -0.01391 -0.01412 2.10959 A15 1.75119 0.00223 0.00000 0.00659 0.00670 1.75789 A16 2.10034 0.00038 0.00000 0.00677 0.00678 2.10712 A17 1.83742 -0.00108 0.00000 0.00909 0.00893 1.84635 A18 1.09223 -0.00050 0.00000 0.01030 0.01029 1.10252 A19 1.96685 0.00008 0.00000 -0.00364 -0.00398 1.96287 A20 1.81315 0.00002 0.00000 -0.00127 -0.00118 1.81197 A21 1.91070 -0.00005 0.00000 -0.00209 -0.00202 1.90868 A22 1.93354 -0.00016 0.00000 -0.00901 -0.00895 1.92459 A23 1.94611 0.00033 0.00000 0.00918 0.00929 1.95540 A24 1.88759 -0.00027 0.00000 0.00642 0.00639 1.89397 A25 1.92593 0.00035 0.00000 0.01575 0.01619 1.94212 A26 1.95221 0.00019 0.00000 -0.01172 -0.01153 1.94067 A27 1.96916 -0.00047 0.00000 -0.00584 -0.00709 1.96208 A28 1.87587 -0.00009 0.00000 -0.00121 -0.00133 1.87454 A29 1.91855 0.00029 0.00000 0.00369 0.00415 1.92270 A30 1.81736 -0.00028 0.00000 -0.00154 -0.00137 1.81599 A31 1.94077 0.00111 0.00000 0.01289 0.01231 1.95308 A32 1.97536 -0.00018 0.00000 -0.00887 -0.00881 1.96655 A33 1.92190 -0.00032 0.00000 -0.00004 0.00013 1.92203 A34 1.90214 -0.00053 0.00000 0.00182 0.00229 1.90443 A35 1.82582 -0.00029 0.00000 -0.00190 -0.00200 1.82383 A36 1.89128 0.00018 0.00000 -0.00370 -0.00380 1.88748 A37 1.41703 -0.00081 0.00000 -0.02289 -0.02277 1.39426 A38 1.79105 -0.00058 0.00000 0.00058 0.00026 1.79131 A39 1.61406 0.00203 0.00000 0.02586 0.02587 1.63993 A40 2.27991 -0.00031 0.00000 -0.00486 -0.00521 2.27470 A41 2.12140 0.00024 0.00000 0.00152 0.00174 2.12315 A42 1.87738 0.00004 0.00000 0.00350 0.00362 1.88100 A43 1.83350 -0.00062 0.00000 -0.00169 -0.00167 1.83182 A44 1.48983 -0.00073 0.00000 -0.00758 -0.00759 1.48224 A45 1.43949 0.00278 0.00000 0.03555 0.03572 1.47521 A46 2.25865 0.00084 0.00000 0.00668 0.00644 2.26509 A47 1.89101 -0.00167 0.00000 -0.00957 -0.00958 1.88143 A48 2.13201 0.00076 0.00000 0.00154 0.00150 2.13350 A49 1.88734 0.00100 0.00000 0.00686 0.00682 1.89416 A50 2.35908 -0.00006 0.00000 -0.00206 -0.00203 2.35705 A51 2.03671 -0.00093 0.00000 -0.00479 -0.00477 2.03194 A52 1.89386 0.00016 0.00000 -0.00124 -0.00138 1.89248 A53 2.35219 0.00018 0.00000 0.00460 0.00466 2.35685 A54 2.03712 -0.00033 0.00000 -0.00340 -0.00334 2.03378 A55 1.87514 0.00047 0.00000 0.00036 0.00036 1.87550 D1 -0.80394 -0.00057 0.00000 -0.00672 -0.00670 -0.81064 D2 2.24045 0.00032 0.00000 0.01320 0.01317 2.25363 D3 1.14814 -0.00030 0.00000 0.01267 0.01277 1.16091 D4 1.23371 -0.00073 0.00000 0.00012 0.00010 1.23381 D5 -2.00508 0.00015 0.00000 0.02005 0.01997 -1.98511 D6 -3.09740 -0.00047 0.00000 0.01952 0.01957 -3.07783 D7 -2.92869 -0.00116 0.00000 -0.01500 -0.01497 -2.94367 D8 0.11570 -0.00028 0.00000 0.00492 0.00490 0.12060 D9 -0.97662 -0.00090 0.00000 0.00439 0.00450 -0.97212 D10 0.14915 0.00012 0.00000 -0.03294 -0.03298 0.11617 D11 2.24304 -0.00001 0.00000 -0.04651 -0.04653 2.19651 D12 -2.02730 -0.00033 0.00000 -0.04070 -0.04068 -2.06799 D13 -1.95671 0.00018 0.00000 -0.04292 -0.04292 -1.99964 D14 0.13718 0.00005 0.00000 -0.05649 -0.05647 0.08070 D15 2.15002 -0.00028 0.00000 -0.05068 -0.05063 2.09939 D16 2.31362 0.00007 0.00000 -0.04240 -0.04245 2.27118 D17 -1.87567 -0.00006 0.00000 -0.05597 -0.05600 -1.93167 D18 0.13717 -0.00038 0.00000 -0.05017 -0.05015 0.08702 D19 2.72501 0.00073 0.00000 0.07314 0.07305 2.79807 D20 -1.47082 0.00097 0.00000 0.07453 0.07459 -1.39623 D21 0.57133 0.00043 0.00000 0.06075 0.06060 0.63194 D22 -0.31896 -0.00025 0.00000 0.05283 0.05282 -0.26614 D23 1.76839 -0.00001 0.00000 0.05422 0.05436 1.82274 D24 -2.47264 -0.00055 0.00000 0.04044 0.04037 -2.43227 D25 0.77419 -0.00042 0.00000 0.09043 0.09023 0.86442 D26 2.86154 -0.00017 0.00000 0.09182 0.09177 2.95330 D27 -1.37949 -0.00072 0.00000 0.07804 0.07778 -1.30171 D28 2.73102 0.00155 0.00000 0.00028 0.00025 2.73127 D29 -1.28616 0.00111 0.00000 -0.00842 -0.00858 -1.29474 D30 0.60957 0.00159 0.00000 0.00174 0.00183 0.61140 D31 -1.35991 0.00058 0.00000 -0.00376 -0.00455 -1.36446 D32 0.90609 0.00013 0.00000 -0.01246 -0.01338 0.89271 D33 2.80183 0.00061 0.00000 -0.00229 -0.00297 2.79885 D34 0.68925 0.00054 0.00000 -0.02341 -0.02321 0.66604 D35 2.95525 0.00009 0.00000 -0.03211 -0.03204 2.92322 D36 -1.43219 0.00057 0.00000 -0.02195 -0.02163 -1.45383 D37 0.72037 0.00032 0.00000 0.01613 0.01609 0.73646 D38 -1.30261 0.00034 0.00000 0.02583 0.02574 -1.27687 D39 2.87731 0.00057 0.00000 0.01766 0.01753 2.89484 D40 -2.37975 -0.00047 0.00000 -0.02030 -0.02002 -2.39977 D41 1.88045 -0.00044 0.00000 -0.01059 -0.01037 1.87009 D42 -0.22282 -0.00022 0.00000 -0.01877 -0.01858 -0.24139 D43 -1.26179 0.00029 0.00000 -0.00285 -0.00285 -1.26465 D44 2.99841 0.00031 0.00000 0.00685 0.00680 3.00521 D45 0.89514 0.00054 0.00000 -0.00132 -0.00141 0.89373 D46 -0.95499 -0.00105 0.00000 0.03617 0.03644 -0.91856 D47 -3.10292 -0.00106 0.00000 0.03051 0.03060 -3.07232 D48 1.06053 -0.00094 0.00000 0.04143 0.04140 1.10193 D49 2.14571 -0.00028 0.00000 0.07157 0.07197 2.21768 D50 -0.00221 -0.00030 0.00000 0.06591 0.06613 0.06392 D51 -2.12195 -0.00017 0.00000 0.07683 0.07693 -2.04502 D52 0.97910 0.00084 0.00000 0.05459 0.05496 1.03407 D53 -1.16882 0.00082 0.00000 0.04892 0.04913 -1.11969 D54 2.99463 0.00095 0.00000 0.05985 0.05993 3.05455 D55 0.90804 0.00002 0.00000 0.00642 0.00665 0.91469 D56 -3.11274 0.00062 0.00000 0.01105 0.01105 -3.10169 D57 -0.96040 0.00105 0.00000 0.00769 0.00775 -0.95265 D58 -1.23733 -0.00024 0.00000 -0.00946 -0.00903 -1.24636 D59 1.02507 0.00037 0.00000 -0.00483 -0.00462 1.02045 D60 -3.10578 0.00079 0.00000 -0.00819 -0.00792 -3.11370 D61 3.01029 -0.00112 0.00000 -0.01352 -0.01333 2.99696 D62 -1.01049 -0.00052 0.00000 -0.00890 -0.00892 -1.01942 D63 1.14184 -0.00009 0.00000 -0.01225 -0.01223 1.12962 D64 0.29931 -0.00032 0.00000 -0.07540 -0.07532 0.22399 D65 2.48870 -0.00016 0.00000 -0.07643 -0.07629 2.41240 D66 -1.77480 -0.00034 0.00000 -0.08082 -0.08064 -1.85544 D67 -1.85846 -0.00065 0.00000 -0.09444 -0.09440 -1.95286 D68 0.33093 -0.00049 0.00000 -0.09547 -0.09538 0.23555 D69 2.35062 -0.00067 0.00000 -0.09987 -0.09973 2.25089 D70 2.41974 -0.00053 0.00000 -0.09389 -0.09401 2.32573 D71 -1.67406 -0.00037 0.00000 -0.09493 -0.09498 -1.76904 D72 0.34563 -0.00055 0.00000 -0.09932 -0.09933 0.24630 D73 0.17660 0.00022 0.00000 0.00566 0.00551 0.18211 D74 -1.50701 0.00143 0.00000 0.01488 0.01486 -1.49215 D75 1.69370 0.00261 0.00000 0.04123 0.04120 1.73490 D76 1.73268 -0.00142 0.00000 -0.02541 -0.02557 1.70711 D77 0.04908 -0.00022 0.00000 -0.01619 -0.01622 0.03285 D78 -3.03339 0.00097 0.00000 0.01016 0.01011 -3.02328 D79 -1.51183 -0.00178 0.00000 -0.02342 -0.02357 -1.53541 D80 3.08774 -0.00058 0.00000 -0.01421 -0.01422 3.07352 D81 0.00527 0.00060 0.00000 0.01214 0.01211 0.01739 D82 -1.82541 -0.00067 0.00000 -0.02084 -0.02078 -1.84619 D83 1.30975 0.00007 0.00000 -0.02877 -0.02870 1.28105 D84 3.04090 -0.00095 0.00000 -0.00978 -0.00984 3.03106 D85 -0.10713 -0.00021 0.00000 -0.01771 -0.01776 -0.12489 D86 -0.00907 -0.00059 0.00000 -0.01108 -0.01112 -0.02019 D87 3.12609 0.00015 0.00000 -0.01901 -0.01904 3.10705 D88 1.80528 -0.00013 0.00000 0.00041 0.00031 1.80559 D89 -1.32448 -0.00063 0.00000 -0.00142 -0.00149 -1.32596 D90 0.00017 -0.00043 0.00000 -0.00935 -0.00930 -0.00913 D91 -3.12958 -0.00092 0.00000 -0.01117 -0.01109 -3.14068 D92 -3.08747 0.00064 0.00000 0.01445 0.01438 -3.07309 D93 0.06596 0.00014 0.00000 0.01263 0.01259 0.07855 D94 -0.00586 0.00005 0.00000 0.00219 0.00218 -0.00369 D95 3.12639 0.00044 0.00000 0.00363 0.00359 3.12998 D96 0.00904 0.00032 0.00000 0.00506 0.00509 0.01413 D97 -3.12744 -0.00028 0.00000 0.01133 0.01131 -3.11612 Item Value Threshold Converged? Maximum Force 0.004154 0.000450 NO RMS Force 0.000888 0.000300 NO Maximum Displacement 0.210651 0.001800 NO RMS Displacement 0.036100 0.001200 NO Predicted change in Energy=-5.043870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555351 -0.864223 -0.645381 2 6 0 1.455228 -1.319678 0.165728 3 6 0 1.523296 1.353175 -0.047884 4 6 0 2.539511 0.707190 -0.843548 5 1 0 3.545729 -1.080638 -0.160225 6 1 0 2.547907 -1.357980 -1.651724 7 1 0 3.562882 1.030879 -0.506350 8 1 0 2.432586 0.943775 -1.937189 9 6 0 1.121553 -0.649457 1.398515 10 1 0 0.071648 -0.879947 1.715388 11 1 0 1.803628 -0.971093 2.234013 12 6 0 1.332911 0.911666 1.311004 13 1 0 0.477378 1.425992 1.815644 14 1 0 2.263519 1.104430 1.914975 15 1 0 0.907544 2.156084 -0.466884 16 1 0 0.821249 -2.138703 -0.194281 17 6 0 -0.598369 -0.736493 -1.469699 18 1 0 -1.052819 -1.519154 -0.863594 19 6 0 -0.684436 0.618118 -1.368148 20 1 0 -1.209336 1.230094 -0.635939 21 6 0 0.001171 1.209073 -2.554958 22 6 0 0.166470 -1.052702 -2.712466 23 8 0 0.502859 0.160406 -3.350157 24 8 0 0.213936 2.341388 -2.953206 25 8 0 0.549367 -2.075864 -3.252459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440697 0.000000 3 C 2.517736 2.682239 0.000000 4 C 1.583939 2.510478 1.443284 0.000000 5 H 1.123860 2.129221 3.166433 2.162344 0.000000 6 H 1.120972 2.120978 3.312475 2.217690 1.815802 7 H 2.150782 3.227850 2.115178 1.125063 2.139766 8 H 2.225466 3.240480 2.136326 1.124036 2.914608 9 C 2.505875 1.442323 2.502799 2.979588 2.914141 10 H 3.426697 2.123464 3.194252 3.893264 3.953156 11 H 2.977821 2.126193 3.269230 3.581835 2.962988 12 C 2.911285 2.511078 1.441441 2.477859 3.321197 13 H 3.952176 3.349196 2.138220 3.440984 4.427418 14 H 3.242867 3.096691 2.112492 2.800611 3.274911 15 H 3.445197 3.575063 1.095160 2.214607 4.186935 16 H 2.198840 1.096512 3.564760 3.387194 2.922919 17 C 3.262172 2.689235 3.299959 3.510353 4.359668 18 H 3.673614 2.718381 3.943606 4.226328 4.672652 19 C 3.635374 3.268943 2.675348 3.267563 4.715840 20 H 4.308030 3.774110 2.797898 3.790829 5.308148 21 C 3.803797 3.988859 2.936502 3.102254 4.851949 22 C 3.164667 3.164834 3.837866 3.495912 4.234868 23 O 3.546605 3.931807 3.656364 3.275670 4.579838 24 O 4.591756 4.967088 3.336448 3.539712 5.532798 25 O 3.505553 3.616131 4.793344 4.184366 4.419341 6 7 8 9 10 6 H 0.000000 7 H 2.837024 0.000000 8 H 2.322255 1.825502 0.000000 9 C 3.440995 3.523086 3.922259 0.000000 10 H 4.206877 4.558080 4.716069 1.120640 0.000000 11 H 3.975247 3.822625 4.632628 1.125493 1.810258 12 C 3.924954 2.879194 3.429442 1.577795 2.228046 13 H 4.905123 3.881766 4.259005 2.212792 2.343507 14 H 4.343465 2.748922 3.859218 2.155676 2.963425 15 H 4.055032 2.884175 2.440746 3.375881 3.831255 16 H 2.390610 4.202403 3.890477 2.201143 2.406907 17 C 3.212231 4.622516 3.496932 3.345498 3.257956 18 H 3.689492 5.285357 4.400759 3.255979 2.885162 19 C 3.799134 4.353479 3.185229 3.538752 3.510563 20 H 4.674058 4.778132 3.877992 3.620049 3.409095 21 C 3.727124 4.112704 2.522657 4.509915 4.754453 22 C 2.624806 4.554544 3.118053 4.239688 4.432237 23 O 3.061437 4.267167 2.516743 4.856804 5.189222 24 O 4.563617 4.349711 2.812120 5.357836 5.673889 25 O 2.659299 5.125841 3.794031 4.898325 5.132050 11 12 13 14 15 11 H 0.000000 12 C 2.149024 0.000000 13 H 2.771279 1.118539 0.000000 14 H 2.149670 1.126042 1.817572 0.000000 15 H 4.228126 2.211424 2.434751 2.935626 0.000000 16 H 2.867925 3.439830 4.106713 4.128803 4.304295 17 C 4.420646 3.765445 4.077628 4.799523 3.411805 18 H 4.249098 4.040974 4.265408 5.059816 4.184229 19 C 4.657426 3.366558 3.484107 4.439126 2.389982 20 H 4.707420 3.217919 2.982220 4.310879 2.316725 21 C 5.562034 4.099712 4.401816 5.010935 2.465440 22 C 5.211008 4.626839 5.171496 5.519425 3.985993 23 O 5.844250 4.793725 5.318634 5.631406 3.529840 24 O 6.356642 4.634620 4.863053 5.424947 2.587901 25 O 5.735422 5.510397 6.160670 6.305154 5.079085 16 17 18 19 20 16 H 0.000000 17 C 2.368164 0.000000 18 H 2.084215 1.089242 0.000000 19 C 3.353373 1.361136 2.226705 0.000000 20 H 3.958173 2.221689 2.763094 1.089112 0.000000 21 C 4.177670 2.307046 3.378584 1.492582 2.269009 22 C 2.819467 1.493130 2.263310 2.307135 3.378753 23 O 3.917504 2.356534 3.379949 2.355319 3.382725 24 O 5.296387 3.511977 4.568910 2.507816 2.937756 25 O 3.070883 2.507877 2.929779 3.511472 4.568214 21 22 23 24 25 21 C 0.000000 22 C 2.273271 0.000000 23 O 1.408451 1.411183 0.000000 24 O 1.219019 3.402948 2.235560 0.000000 25 O 3.402623 1.218632 2.238887 4.440066 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165002 1.014433 1.273986 2 6 0 1.517043 1.337814 -0.085095 3 6 0 1.298354 -1.306529 0.307371 4 6 0 0.948305 -0.541056 1.479798 5 1 0 1.986973 1.285312 1.990957 6 1 0 0.236506 1.556326 1.591516 7 1 0 1.635956 -0.797655 2.332476 8 1 0 -0.110666 -0.729791 1.806012 9 6 0 2.526005 0.581223 -0.784997 10 1 0 2.434066 0.709764 -1.894438 11 1 0 3.560461 0.914179 -0.492124 12 6 0 2.496605 -0.951269 -0.410778 13 1 0 2.638444 -1.557954 -1.339726 14 1 0 3.399674 -1.098553 0.245533 15 1 0 0.666939 -2.134307 -0.032441 16 1 0 0.961337 2.120114 -0.615694 17 6 0 -0.773944 0.674198 -1.327263 18 1 0 -0.366753 1.385858 -2.044329 19 6 0 -0.734801 -0.686337 -1.317168 20 1 0 -0.260557 -1.375039 -2.014985 21 6 0 -1.591900 -1.159062 -0.190352 22 6 0 -1.638049 1.113740 -0.191674 23 8 0 -2.125776 -0.034344 0.468223 24 8 0 -1.901900 -2.248843 0.259409 25 8 0 -1.979587 2.190539 0.265402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1741031 0.7495318 0.6049850 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 482.8563670578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.003448 0.004710 0.008545 Ang= 1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.525735172982E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000296265 0.000423266 0.001073384 2 6 -0.001823850 -0.000550315 -0.001969435 3 6 -0.000161831 0.000043962 -0.000387550 4 6 0.000569102 -0.000312439 0.000857637 5 1 -0.000336826 0.000265514 0.000870591 6 1 0.000890393 -0.000282334 -0.000670111 7 1 0.000283934 0.000183663 -0.000885376 8 1 0.000956053 0.000324250 0.002039945 9 6 0.001353215 -0.000670418 0.000081753 10 1 0.000059159 0.000052284 0.000142806 11 1 0.000275180 0.000022886 -0.000229180 12 6 -0.000408213 0.000469849 -0.000019796 13 1 -0.000158300 -0.000051483 -0.000250505 14 1 -0.000144135 0.000059018 0.000197831 15 1 0.000170191 0.000025778 0.000104852 16 1 0.000685407 -0.000204525 0.000033538 17 6 0.000475434 0.001423869 -0.000486201 18 1 -0.000522953 0.001080263 0.000793196 19 6 0.000346375 -0.001705339 -0.000538409 20 1 0.000313135 -0.000111498 0.000304172 21 6 -0.000860701 0.000279242 0.000098666 22 6 -0.000262680 0.000588283 0.000187965 23 8 -0.000273360 -0.002019720 -0.000778071 24 8 -0.000729707 0.001095745 -0.000337440 25 8 -0.000398759 -0.000429803 -0.000234260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002039945 RMS 0.000716536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002007482 RMS 0.000586739 Search for a saddle point. Step number 27 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01412 0.00100 0.00292 0.00751 0.00895 Eigenvalues --- 0.01259 0.01277 0.01857 0.02341 0.02525 Eigenvalues --- 0.02764 0.03024 0.03159 0.03624 0.03707 Eigenvalues --- 0.03757 0.03796 0.04068 0.04293 0.04452 Eigenvalues --- 0.04779 0.05219 0.05459 0.05909 0.06059 Eigenvalues --- 0.06429 0.06538 0.06960 0.07309 0.07487 Eigenvalues --- 0.07510 0.08965 0.09394 0.09645 0.10300 Eigenvalues --- 0.11958 0.12697 0.13545 0.14776 0.17057 Eigenvalues --- 0.18418 0.22586 0.26437 0.27385 0.28724 Eigenvalues --- 0.31389 0.31644 0.31848 0.31964 0.33392 Eigenvalues --- 0.33751 0.34775 0.35079 0.35404 0.35481 Eigenvalues --- 0.36114 0.37828 0.38806 0.38910 0.41785 Eigenvalues --- 0.43641 0.46533 0.47415 0.54700 0.59096 Eigenvalues --- 0.67750 1.12295 1.20111 1.43857 Eigenvectors required to have negative eigenvalues: R11 R7 D5 D41 D42 1 -0.49984 -0.42894 0.17814 -0.17721 -0.17095 D40 D24 D23 D51 D8 1 -0.16469 -0.16378 -0.16107 0.16101 0.15221 RFO step: Lambda0=1.059919801D-05 Lambda=-3.76695479D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03463469 RMS(Int)= 0.00079550 Iteration 2 RMS(Cart)= 0.00099832 RMS(Int)= 0.00023189 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00023189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72252 -0.00004 0.00000 -0.00001 -0.00010 2.72242 R2 2.99321 0.00041 0.00000 -0.00290 -0.00310 2.99011 R3 2.12379 0.00003 0.00000 0.00059 0.00059 2.12438 R4 2.11833 0.00072 0.00000 0.00254 0.00254 2.12087 R5 2.72560 -0.00050 0.00000 -0.00187 -0.00194 2.72365 R6 2.07211 -0.00025 0.00000 -0.00143 -0.00143 2.07068 R7 5.08192 0.00073 0.00000 0.00763 0.00755 5.08947 R8 2.72741 0.00014 0.00000 0.00174 0.00167 2.72908 R9 2.72393 -0.00047 0.00000 -0.00073 -0.00053 2.72340 R10 2.06955 -0.00012 0.00000 0.00020 0.00020 2.06975 R11 5.05567 0.00162 0.00000 -0.07543 -0.07535 4.98033 R12 2.12606 0.00005 0.00000 0.00015 0.00015 2.12621 R13 2.12412 -0.00201 0.00000 -0.00490 -0.00490 2.11922 R14 2.11770 -0.00003 0.00000 -0.00072 -0.00072 2.11699 R15 2.12687 -0.00001 0.00000 -0.00011 -0.00011 2.12676 R16 2.98160 -0.00042 0.00000 0.00497 0.00514 2.98674 R17 2.11373 -0.00002 0.00000 0.00016 0.00016 2.11389 R18 2.12791 0.00000 0.00000 -0.00005 -0.00005 2.12786 R19 2.05837 -0.00012 0.00000 -0.00046 -0.00046 2.05791 R20 2.57217 -0.00100 0.00000 -0.00328 -0.00336 2.56881 R21 2.82161 -0.00034 0.00000 -0.00267 -0.00273 2.81888 R22 2.05812 -0.00001 0.00000 0.00013 0.00013 2.05825 R23 2.82057 0.00024 0.00000 0.00048 0.00045 2.82102 R24 2.66159 0.00129 0.00000 0.00248 0.00260 2.66418 R25 2.30361 0.00100 0.00000 0.00000 0.00000 2.30361 R26 2.66675 -0.00089 0.00000 -0.00017 -0.00007 2.66668 R27 2.30288 0.00034 0.00000 0.00019 0.00019 2.30307 A1 1.95674 0.00009 0.00000 -0.00180 -0.00225 1.95450 A2 1.94873 -0.00053 0.00000 -0.00494 -0.00487 1.94386 A3 1.94025 0.00053 0.00000 0.00313 0.00329 1.94355 A4 1.82747 0.00016 0.00000 0.00110 0.00119 1.82866 A5 1.90139 -0.00033 0.00000 0.00225 0.00243 1.90382 A6 1.88449 0.00005 0.00000 0.00029 0.00023 1.88472 A7 2.10710 -0.00097 0.00000 -0.00664 -0.00681 2.10029 A8 2.08609 0.00126 0.00000 0.00331 0.00359 2.08967 A9 1.74384 0.00163 0.00000 -0.02955 -0.02915 1.71469 A10 2.08743 -0.00025 0.00000 0.00418 0.00399 2.09142 A11 1.81559 -0.00080 0.00000 0.02928 0.02885 1.84444 A12 1.07105 0.00009 0.00000 0.01486 0.01501 1.08606 A13 2.06646 -0.00064 0.00000 0.00694 0.00667 2.07313 A14 2.10959 0.00077 0.00000 -0.00529 -0.00536 2.10423 A15 1.75789 0.00143 0.00000 0.00558 0.00580 1.76369 A16 2.10712 -0.00013 0.00000 -0.00155 -0.00142 2.10570 A17 1.84635 -0.00085 0.00000 0.00081 0.00053 1.84688 A18 1.10252 0.00008 0.00000 0.00905 0.00909 1.11161 A19 1.96287 -0.00006 0.00000 0.00544 0.00499 1.96786 A20 1.81197 0.00055 0.00000 0.00338 0.00342 1.81539 A21 1.90868 -0.00014 0.00000 0.00144 0.00166 1.91034 A22 1.92459 0.00010 0.00000 0.00291 0.00302 1.92761 A23 1.95540 0.00011 0.00000 -0.00984 -0.00974 1.94566 A24 1.89397 -0.00055 0.00000 -0.00253 -0.00260 1.89137 A25 1.94212 -0.00026 0.00000 0.00286 0.00332 1.94545 A26 1.94067 -0.00008 0.00000 -0.00507 -0.00473 1.93594 A27 1.96208 0.00060 0.00000 0.00428 0.00281 1.96489 A28 1.87454 0.00015 0.00000 0.00294 0.00272 1.87726 A29 1.92270 -0.00037 0.00000 -0.00731 -0.00683 1.91587 A30 1.81599 -0.00004 0.00000 0.00205 0.00252 1.81851 A31 1.95308 -0.00004 0.00000 0.00437 0.00321 1.95629 A32 1.96655 0.00009 0.00000 -0.00332 -0.00300 1.96355 A33 1.92203 -0.00007 0.00000 0.00068 0.00097 1.92301 A34 1.90443 0.00001 0.00000 0.00355 0.00399 1.90842 A35 1.82383 0.00001 0.00000 -0.00387 -0.00357 1.82026 A36 1.88748 0.00001 0.00000 -0.00160 -0.00177 1.88571 A37 1.39426 -0.00057 0.00000 -0.02571 -0.02565 1.36862 A38 1.79131 0.00015 0.00000 0.00419 0.00394 1.79526 A39 1.63993 0.00102 0.00000 0.02106 0.02102 1.66095 A40 2.27470 -0.00030 0.00000 -0.00946 -0.00978 2.26492 A41 2.12315 -0.00006 0.00000 0.00964 0.00986 2.13300 A42 1.88100 0.00030 0.00000 0.00043 0.00052 1.88152 A43 1.83182 0.00009 0.00000 0.00017 0.00005 1.83188 A44 1.48224 -0.00090 0.00000 -0.01565 -0.01575 1.46649 A45 1.47521 0.00174 0.00000 0.02735 0.02749 1.50270 A46 2.26509 0.00009 0.00000 -0.00561 -0.00583 2.25926 A47 1.88143 -0.00005 0.00000 0.00171 0.00174 1.88317 A48 2.13350 -0.00009 0.00000 0.00335 0.00352 2.13703 A49 1.89416 -0.00023 0.00000 -0.00261 -0.00270 1.89146 A50 2.35705 -0.00044 0.00000 0.00067 0.00072 2.35776 A51 2.03194 0.00068 0.00000 0.00195 0.00200 2.03394 A52 1.89248 0.00041 0.00000 0.00023 0.00010 1.89258 A53 2.35685 -0.00046 0.00000 0.00051 0.00057 2.35741 A54 2.03378 0.00006 0.00000 -0.00078 -0.00072 2.03306 A55 1.87550 -0.00043 0.00000 0.00006 0.00011 1.87561 D1 -0.81064 -0.00032 0.00000 0.00459 0.00476 -0.80588 D2 2.25363 0.00031 0.00000 0.01746 0.01751 2.27114 D3 1.16091 -0.00057 0.00000 0.01682 0.01682 1.17773 D4 1.23381 -0.00041 0.00000 0.00154 0.00161 1.23542 D5 -1.98511 0.00022 0.00000 0.01442 0.01436 -1.97075 D6 -3.07783 -0.00066 0.00000 0.01377 0.01367 -3.06416 D7 -2.94367 -0.00034 0.00000 0.00069 0.00083 -2.94284 D8 0.12060 0.00028 0.00000 0.01357 0.01358 0.13418 D9 -0.97212 -0.00059 0.00000 0.01292 0.01289 -0.95923 D10 0.11617 -0.00029 0.00000 -0.04209 -0.04217 0.07400 D11 2.19651 0.00013 0.00000 -0.03375 -0.03383 2.16268 D12 -2.06799 -0.00028 0.00000 -0.03430 -0.03434 -2.10233 D13 -1.99964 0.00020 0.00000 -0.03580 -0.03579 -2.03542 D14 0.08070 0.00062 0.00000 -0.02746 -0.02745 0.05325 D15 2.09939 0.00021 0.00000 -0.02801 -0.02796 2.07143 D16 2.27118 0.00021 0.00000 -0.03771 -0.03776 2.23342 D17 -1.93167 0.00063 0.00000 -0.02937 -0.02942 -1.96109 D18 0.08702 0.00022 0.00000 -0.02992 -0.02993 0.05709 D19 2.79807 0.00063 0.00000 0.06112 0.06095 2.85902 D20 -1.39623 0.00060 0.00000 0.06335 0.06344 -1.33280 D21 0.63194 0.00088 0.00000 0.06534 0.06530 0.69723 D22 -0.26614 -0.00006 0.00000 0.04827 0.04820 -0.21794 D23 1.82274 -0.00010 0.00000 0.05050 0.05069 1.87343 D24 -2.43227 0.00018 0.00000 0.05249 0.05255 -2.37972 D25 0.86442 -0.00036 0.00000 0.08034 0.08024 0.94466 D26 2.95330 -0.00040 0.00000 0.08257 0.08273 3.03603 D27 -1.30171 -0.00012 0.00000 0.08456 0.08459 -1.21712 D28 2.73127 0.00131 0.00000 0.00755 0.00751 2.73878 D29 -1.29474 0.00092 0.00000 -0.00604 -0.00628 -1.30102 D30 0.61140 0.00152 0.00000 0.00055 0.00054 0.61194 D31 -1.36446 0.00063 0.00000 -0.00103 -0.00171 -1.36617 D32 0.89271 0.00024 0.00000 -0.01462 -0.01550 0.87721 D33 2.79885 0.00084 0.00000 -0.00803 -0.00868 2.79018 D34 0.66604 0.00073 0.00000 -0.01036 -0.01017 0.65587 D35 2.92322 0.00034 0.00000 -0.02395 -0.02396 2.89926 D36 -1.45383 0.00094 0.00000 -0.01736 -0.01714 -1.47096 D37 0.73646 0.00081 0.00000 0.01736 0.01716 0.75363 D38 -1.27687 0.00010 0.00000 0.00804 0.00793 -1.26894 D39 2.89484 0.00066 0.00000 0.01587 0.01567 2.91051 D40 -2.39977 0.00031 0.00000 -0.00473 -0.00478 -2.40455 D41 1.87009 -0.00040 0.00000 -0.01405 -0.01402 1.85607 D42 -0.24139 0.00016 0.00000 -0.00622 -0.00627 -0.24766 D43 -1.26465 0.00116 0.00000 0.00939 0.00941 -1.25524 D44 3.00521 0.00045 0.00000 0.00007 0.00017 3.00538 D45 0.89373 0.00101 0.00000 0.00789 0.00792 0.90165 D46 -0.91856 -0.00038 0.00000 0.05489 0.05498 -0.86358 D47 -3.07232 -0.00043 0.00000 0.04936 0.04951 -3.02281 D48 1.10193 -0.00045 0.00000 0.05317 0.05311 1.15504 D49 2.21768 0.00012 0.00000 0.07693 0.07693 2.29461 D50 0.06392 0.00007 0.00000 0.07140 0.07146 0.13538 D51 -2.04502 0.00005 0.00000 0.07521 0.07506 -1.96996 D52 1.03407 0.00048 0.00000 0.06606 0.06616 1.10022 D53 -1.11969 0.00044 0.00000 0.06053 0.06069 -1.05900 D54 3.05455 0.00042 0.00000 0.06434 0.06429 3.11884 D55 0.91469 -0.00027 0.00000 0.00068 0.00090 0.91558 D56 -3.10169 -0.00042 0.00000 -0.00942 -0.00936 -3.11105 D57 -0.95265 -0.00065 0.00000 -0.00792 -0.00789 -0.96055 D58 -1.24636 0.00013 0.00000 -0.01004 -0.00956 -1.25591 D59 1.02045 -0.00001 0.00000 -0.02014 -0.01982 1.00064 D60 -3.11370 -0.00025 0.00000 -0.01865 -0.01834 -3.13205 D61 2.99696 -0.00009 0.00000 -0.00850 -0.00833 2.98863 D62 -1.01942 -0.00023 0.00000 -0.01860 -0.01859 -1.03800 D63 1.12962 -0.00047 0.00000 -0.01711 -0.01712 1.11250 D64 0.22399 -0.00042 0.00000 -0.08868 -0.08869 0.13530 D65 2.41240 -0.00033 0.00000 -0.08723 -0.08731 2.32510 D66 -1.85544 -0.00032 0.00000 -0.08943 -0.08936 -1.94480 D67 -1.95286 -0.00024 0.00000 -0.09003 -0.08992 -2.04278 D68 0.23555 -0.00014 0.00000 -0.08858 -0.08853 0.14702 D69 2.25089 -0.00013 0.00000 -0.09078 -0.09059 2.16031 D70 2.32573 -0.00023 0.00000 -0.09123 -0.09132 2.23441 D71 -1.76904 -0.00013 0.00000 -0.08978 -0.08993 -1.85898 D72 0.24630 -0.00012 0.00000 -0.09198 -0.09199 0.15431 D73 0.18211 -0.00037 0.00000 0.00034 0.00016 0.18227 D74 -1.49215 0.00074 0.00000 0.02329 0.02327 -1.46888 D75 1.73490 0.00153 0.00000 0.03044 0.03043 1.76533 D76 1.70711 -0.00104 0.00000 -0.03196 -0.03209 1.67502 D77 0.03285 0.00006 0.00000 -0.00901 -0.00897 0.02388 D78 -3.02328 0.00086 0.00000 -0.00186 -0.00182 -3.02510 D79 -1.53541 -0.00161 0.00000 -0.02413 -0.02427 -1.55968 D80 3.07352 -0.00051 0.00000 -0.00118 -0.00115 3.07237 D81 0.01739 0.00029 0.00000 0.00597 0.00600 0.02339 D82 -1.84619 -0.00082 0.00000 -0.02098 -0.02085 -1.86704 D83 1.28105 -0.00007 0.00000 -0.02532 -0.02522 1.25583 D84 3.03106 -0.00079 0.00000 -0.00337 -0.00335 3.02771 D85 -0.12489 -0.00003 0.00000 -0.00771 -0.00772 -0.13261 D86 -0.02019 -0.00026 0.00000 -0.00911 -0.00914 -0.02932 D87 3.10705 0.00049 0.00000 -0.01345 -0.01351 3.09354 D88 1.80559 0.00039 0.00000 0.00761 0.00766 1.81325 D89 -1.32596 -0.00011 0.00000 0.00509 0.00512 -1.32084 D90 -0.00913 -0.00024 0.00000 -0.00093 -0.00095 -0.01007 D91 -3.14068 -0.00075 0.00000 -0.00345 -0.00349 3.13902 D92 -3.07309 0.00048 0.00000 0.00609 0.00614 -3.06694 D93 0.07855 -0.00003 0.00000 0.00358 0.00360 0.08215 D94 -0.00369 0.00008 0.00000 -0.00479 -0.00479 -0.00848 D95 3.12998 0.00047 0.00000 -0.00281 -0.00279 3.12719 D96 0.01413 0.00010 0.00000 0.00837 0.00838 0.02252 D97 -3.11612 -0.00049 0.00000 0.01178 0.01182 -3.10430 Item Value Threshold Converged? Maximum Force 0.002007 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.180516 0.001800 NO RMS Displacement 0.034520 0.001200 NO Predicted change in Energy=-2.170843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.538396 -0.880453 -0.651297 2 6 0 1.451262 -1.330615 0.179937 3 6 0 1.507729 1.340751 -0.050780 4 6 0 2.534318 0.691495 -0.831933 5 1 0 3.534387 -1.112811 -0.184634 6 1 0 2.507809 -1.366056 -1.662654 7 1 0 3.555071 1.008762 -0.480722 8 1 0 2.441663 0.942062 -1.921091 9 6 0 1.157321 -0.659084 1.420895 10 1 0 0.136643 -0.924363 1.798822 11 1 0 1.899153 -0.944325 2.217718 12 6 0 1.294242 0.911459 1.308293 13 1 0 0.400300 1.395736 1.774832 14 1 0 2.193601 1.158056 1.939365 15 1 0 0.913415 2.155032 -0.478970 16 1 0 0.807975 -2.148813 -0.162722 17 6 0 -0.581304 -0.719006 -1.477805 18 1 0 -1.031380 -1.491114 -0.855555 19 6 0 -0.658081 0.634351 -1.375920 20 1 0 -1.172576 1.244437 -0.634704 21 6 0 0.007398 1.223211 -2.575459 22 6 0 0.164455 -1.040597 -2.729027 23 8 0 0.489260 0.169377 -3.378484 24 8 0 0.215349 2.354492 -2.979146 25 8 0 0.544357 -2.065646 -3.267784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440644 0.000000 3 C 2.521239 2.681906 0.000000 4 C 1.582298 2.507153 1.444167 0.000000 5 H 1.124172 2.125972 3.185157 2.162094 0.000000 6 H 1.122314 2.124309 3.305314 2.219079 1.817289 7 H 2.152175 3.214836 2.118177 1.125142 2.142234 8 H 2.223353 3.249657 2.128203 1.121443 2.903762 9 C 2.500070 1.441296 2.507580 2.965707 2.904140 10 H 3.431243 2.124630 3.229806 3.909055 3.938816 11 H 2.940060 2.121881 3.243589 3.518481 2.910956 12 C 2.932381 2.514903 1.441162 2.483292 3.368196 13 H 3.954566 3.328844 2.135950 3.441688 4.467081 14 H 3.314503 3.136900 2.112931 2.830877 3.386136 15 H 3.447380 3.587921 1.095267 2.212205 4.199396 16 H 2.200409 1.095755 3.560792 3.390494 2.916693 17 C 3.231363 2.693231 3.262370 3.480482 4.332006 18 H 3.627385 2.694719 3.887698 4.180734 4.630277 19 C 3.610703 3.275837 2.635475 3.238919 4.695585 20 H 4.276300 3.765509 2.744864 3.753093 5.283434 21 C 3.812316 4.024795 2.939186 3.115755 4.859289 22 C 3.158830 3.194065 3.827299 3.495047 4.223220 23 O 3.569125 3.979671 3.671922 3.307535 4.595376 24 O 4.613058 5.008722 3.357566 3.571233 5.554053 25 O 3.496696 3.639990 4.783382 4.182719 4.399317 6 7 8 9 10 6 H 0.000000 7 H 2.851926 0.000000 8 H 2.323483 1.821755 0.000000 9 C 3.439753 3.485263 3.921999 0.000000 10 H 4.218926 4.540808 4.757563 1.120261 0.000000 11 H 3.950393 3.719971 4.580667 1.125434 1.811715 12 C 3.935269 2.884681 3.427307 1.580516 2.225061 13 H 4.887269 3.897416 4.246508 2.218251 2.335155 14 H 4.409582 2.780775 3.874443 2.155153 2.930408 15 H 4.042432 2.879632 2.426221 3.404149 3.908246 16 H 2.398321 4.197373 3.913349 2.202084 2.407824 17 C 3.161560 4.592271 3.477639 3.380662 3.360641 18 H 3.632204 5.236927 4.372383 3.265718 2.954861 19 C 3.755889 4.323449 3.162326 3.576428 3.624936 20 H 4.627806 4.736021 3.848239 3.643804 3.512805 21 C 3.713431 4.125517 2.536313 4.564670 4.874743 22 C 2.595069 4.555329 3.125600 4.284063 4.529427 23 O 3.062052 4.301254 2.555956 4.915963 5.303311 24 O 4.564099 4.382563 2.840935 5.415655 5.795349 25 O 2.630782 5.126802 3.802586 4.933341 5.209535 11 12 13 14 15 11 H 0.000000 12 C 2.153347 0.000000 13 H 2.813999 1.118622 0.000000 14 H 2.141071 1.126014 1.816450 0.000000 15 H 4.224904 2.210388 2.432991 2.912247 0.000000 16 H 2.882352 3.430102 4.060066 4.156213 4.316736 17 C 4.456492 3.733421 4.001915 4.785448 3.389978 18 H 4.281589 3.982852 4.159633 5.022965 4.149509 19 C 4.684644 3.330669 3.409856 4.404256 2.363597 20 H 4.728901 3.157738 2.881440 4.238448 2.281402 21 C 5.590304 4.103254 4.371404 5.016709 2.466662 22 C 5.242970 4.624597 5.126021 5.544853 3.979415 23 O 5.877551 4.812958 5.297975 5.671136 3.539762 24 O 6.381597 4.650645 4.853219 5.434767 2.603452 25 O 5.760518 5.510532 6.117998 6.342450 5.072259 16 17 18 19 20 16 H 0.000000 17 C 2.388281 0.000000 18 H 2.072634 1.088997 0.000000 19 C 3.371523 1.359356 2.219849 0.000000 20 H 3.957207 2.217099 2.748081 1.089179 0.000000 21 C 4.222887 2.307297 3.377083 1.492821 2.271414 22 C 2.868481 1.491688 2.267793 2.304976 3.375681 23 O 3.977022 2.355400 3.381530 2.354327 3.383161 24 O 5.344455 3.512131 4.566471 2.508406 2.941932 25 O 3.117342 2.506906 2.938006 3.509272 4.564824 21 22 23 24 25 21 C 0.000000 22 C 2.274440 0.000000 23 O 1.409825 1.411144 0.000000 24 O 1.219017 3.404670 2.238130 0.000000 25 O 3.403560 1.218733 2.238441 4.441754 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.164200 1.024070 1.259163 2 6 0 1.554741 1.326767 -0.094095 3 6 0 1.275080 -1.309543 0.311219 4 6 0 0.944259 -0.527332 1.479261 5 1 0 1.969691 1.306075 1.990887 6 1 0 0.227716 1.571799 1.546532 7 1 0 1.633769 -0.782128 2.331083 8 1 0 -0.110884 -0.711560 1.811474 9 6 0 2.580293 0.552126 -0.746403 10 1 0 2.567471 0.706654 -1.855881 11 1 0 3.601771 0.843783 -0.374757 12 6 0 2.475207 -0.990797 -0.420249 13 1 0 2.567093 -1.577070 -1.368488 14 1 0 3.382988 -1.203966 0.210942 15 1 0 0.633480 -2.139671 -0.003180 16 1 0 1.027162 2.110197 -0.649592 17 6 0 -0.749713 0.661609 -1.319066 18 1 0 -0.310511 1.350841 -2.038771 19 6 0 -0.726372 -0.697243 -1.290345 20 1 0 -0.244350 -1.395659 -1.973118 21 6 0 -1.618058 -1.148054 -0.181209 22 6 0 -1.630956 1.126182 -0.208788 23 8 0 -2.155278 -0.006957 0.448791 24 8 0 -1.953908 -2.228943 0.271434 25 8 0 -1.960500 2.212650 0.234267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1806073 0.7449006 0.5993847 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 482.5371806092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.004423 0.003023 0.006287 Ang= 0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.547151856381E-02 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306887 0.001021798 0.000214192 2 6 -0.001958298 -0.000533168 -0.002151347 3 6 0.000205396 0.000231918 -0.000508215 4 6 0.000588678 -0.000136513 0.001753058 5 1 -0.000163561 0.000256190 0.000504767 6 1 0.000839495 0.000050435 0.000210312 7 1 0.000108842 0.000117609 -0.000458008 8 1 0.001012833 0.000154300 -0.000013075 9 6 0.000118930 0.000422666 0.000601762 10 1 0.000076491 0.000043592 0.000200503 11 1 0.000202723 0.000064331 -0.000167428 12 6 0.000086705 -0.001125917 -0.000165148 13 1 -0.000160234 -0.000086885 -0.000224981 14 1 -0.000142197 0.000061836 0.000175374 15 1 0.000209898 0.000318610 0.000259471 16 1 0.000397497 -0.000357103 -0.000107188 17 6 0.000814718 -0.001400289 0.000750472 18 1 -0.000560317 0.000314151 0.000098419 19 6 0.000086970 0.001594367 0.000341512 20 1 0.000085458 0.000290696 0.000098316 21 6 -0.000758029 -0.000647756 -0.000476374 22 6 -0.000166280 0.000098541 -0.000122012 23 8 -0.000131659 -0.000652829 -0.000198323 24 8 -0.000558210 0.000437723 -0.000195295 25 8 -0.000542737 -0.000538303 -0.000420765 ------------------------------------------------------------------- Cartesian Forces: Max 0.002151347 RMS 0.000612885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001898485 RMS 0.000543626 Search for a saddle point. Step number 28 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01457 0.00134 0.00237 0.00761 0.00896 Eigenvalues --- 0.01263 0.01273 0.01856 0.02345 0.02527 Eigenvalues --- 0.02767 0.03029 0.03162 0.03625 0.03708 Eigenvalues --- 0.03757 0.03797 0.04072 0.04296 0.04451 Eigenvalues --- 0.04782 0.05220 0.05467 0.05906 0.06050 Eigenvalues --- 0.06429 0.06540 0.06959 0.07316 0.07489 Eigenvalues --- 0.07510 0.08966 0.09407 0.09650 0.10306 Eigenvalues --- 0.11970 0.12717 0.13593 0.14826 0.17058 Eigenvalues --- 0.18417 0.22608 0.26453 0.27397 0.28748 Eigenvalues --- 0.31396 0.31646 0.31855 0.31965 0.33393 Eigenvalues --- 0.33754 0.34782 0.35087 0.35408 0.35483 Eigenvalues --- 0.36120 0.37828 0.38811 0.38912 0.41795 Eigenvalues --- 0.43669 0.46630 0.47424 0.54759 0.59144 Eigenvalues --- 0.67759 1.12299 1.20112 1.43830 Eigenvectors required to have negative eigenvalues: R11 R7 D5 D51 D41 1 -0.51050 -0.42387 0.18643 0.17350 -0.17069 D42 D8 D40 D2 D49 1 -0.16431 0.15873 -0.15748 0.15646 0.15556 RFO step: Lambda0=2.773106368D-05 Lambda=-1.41190565D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01756980 RMS(Int)= 0.00012056 Iteration 2 RMS(Cart)= 0.00015895 RMS(Int)= 0.00003144 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72242 0.00088 0.00000 0.00068 0.00067 2.72309 R2 2.99011 0.00000 0.00000 0.00265 0.00266 2.99276 R3 2.12438 0.00001 0.00000 0.00021 0.00021 2.12459 R4 2.12087 -0.00023 0.00000 0.00015 0.00015 2.12102 R5 2.72365 0.00024 0.00000 -0.00070 -0.00070 2.72295 R6 2.07068 0.00007 0.00000 -0.00052 -0.00052 2.07016 R7 5.08947 0.00008 0.00000 0.01380 0.01380 5.10327 R8 2.72908 0.00024 0.00000 -0.00437 -0.00435 2.72473 R9 2.72340 -0.00013 0.00000 -0.00083 -0.00083 2.72257 R10 2.06975 0.00002 0.00000 0.00022 0.00022 2.06998 R11 4.98033 0.00147 0.00000 0.01818 0.01818 4.99850 R12 2.12621 -0.00001 0.00000 0.00011 0.00011 2.12632 R13 2.11922 -0.00004 0.00000 0.00320 0.00320 2.12242 R14 2.11699 -0.00001 0.00000 -0.00012 -0.00012 2.11687 R15 2.12676 0.00000 0.00000 -0.00008 -0.00008 2.12669 R16 2.98674 -0.00101 0.00000 0.00029 0.00028 2.98703 R17 2.11389 0.00000 0.00000 0.00023 0.00023 2.11412 R18 2.12786 0.00000 0.00000 -0.00009 -0.00009 2.12777 R19 2.05791 0.00007 0.00000 0.00026 0.00026 2.05816 R20 2.56881 0.00182 0.00000 -0.00017 -0.00018 2.56863 R21 2.81888 0.00006 0.00000 -0.00042 -0.00042 2.81847 R22 2.05825 0.00019 0.00000 0.00000 0.00000 2.05824 R23 2.82102 0.00002 0.00000 -0.00019 -0.00019 2.82083 R24 2.66418 0.00047 0.00000 -0.00082 -0.00083 2.66336 R25 2.30361 0.00038 0.00000 -0.00014 -0.00014 2.30347 R26 2.66668 -0.00036 0.00000 -0.00048 -0.00048 2.66620 R27 2.30307 0.00047 0.00000 -0.00022 -0.00022 2.30285 A1 1.95450 0.00038 0.00000 0.00432 0.00420 1.95870 A2 1.94386 -0.00042 0.00000 -0.00130 -0.00127 1.94259 A3 1.94355 0.00038 0.00000 -0.00194 -0.00192 1.94162 A4 1.82866 -0.00002 0.00000 -0.00473 -0.00469 1.82397 A5 1.90382 -0.00036 0.00000 0.00319 0.00323 1.90706 A6 1.88472 0.00000 0.00000 0.00030 0.00029 1.88500 A7 2.10029 -0.00113 0.00000 -0.00277 -0.00277 2.09752 A8 2.08967 0.00129 0.00000 0.00277 0.00277 2.09244 A9 1.71469 0.00190 0.00000 -0.01161 -0.01159 1.70309 A10 2.09142 -0.00013 0.00000 -0.00017 -0.00017 2.09125 A11 1.84444 -0.00086 0.00000 0.01182 0.01179 1.85623 A12 1.08606 -0.00016 0.00000 -0.00112 -0.00105 1.08501 A13 2.07313 -0.00065 0.00000 0.00246 0.00243 2.07556 A14 2.10423 0.00080 0.00000 -0.00111 -0.00119 2.10305 A15 1.76369 0.00183 0.00000 -0.00386 -0.00387 1.75982 A16 2.10570 -0.00016 0.00000 -0.00117 -0.00113 2.10457 A17 1.84688 -0.00136 0.00000 0.00694 0.00691 1.85379 A18 1.11161 0.00016 0.00000 -0.01453 -0.01450 1.09711 A19 1.96786 -0.00022 0.00000 -0.00334 -0.00343 1.96443 A20 1.81539 0.00046 0.00000 -0.00104 -0.00101 1.81438 A21 1.91034 -0.00036 0.00000 0.00199 0.00202 1.91236 A22 1.92761 -0.00008 0.00000 0.00036 0.00038 1.92798 A23 1.94566 0.00061 0.00000 0.00416 0.00419 1.94985 A24 1.89137 -0.00046 0.00000 -0.00252 -0.00253 1.88884 A25 1.94545 -0.00013 0.00000 0.00096 0.00100 1.94645 A26 1.93594 0.00005 0.00000 -0.00015 -0.00012 1.93582 A27 1.96489 0.00023 0.00000 0.00057 0.00046 1.96535 A28 1.87726 0.00006 0.00000 0.00070 0.00068 1.87794 A29 1.91587 0.00000 0.00000 -0.00194 -0.00192 1.91396 A30 1.81851 -0.00021 0.00000 -0.00024 -0.00019 1.81832 A31 1.95629 0.00051 0.00000 0.00193 0.00180 1.95810 A32 1.96355 -0.00006 0.00000 -0.00120 -0.00116 1.96239 A33 1.92301 -0.00020 0.00000 0.00113 0.00116 1.92417 A34 1.90842 -0.00024 0.00000 -0.00076 -0.00073 1.90769 A35 1.82026 -0.00011 0.00000 -0.00101 -0.00097 1.81929 A36 1.88571 0.00009 0.00000 -0.00013 -0.00015 1.88556 A37 1.36862 -0.00029 0.00000 -0.00432 -0.00429 1.36433 A38 1.79526 -0.00024 0.00000 0.00484 0.00475 1.80001 A39 1.66095 0.00119 0.00000 -0.00253 -0.00249 1.65846 A40 2.26492 0.00022 0.00000 -0.00111 -0.00109 2.26382 A41 2.13300 -0.00025 0.00000 -0.00141 -0.00142 2.13159 A42 1.88152 -0.00003 0.00000 0.00269 0.00268 1.88420 A43 1.83188 -0.00001 0.00000 -0.00330 -0.00337 1.82851 A44 1.46649 -0.00067 0.00000 -0.01118 -0.01114 1.45534 A45 1.50270 0.00156 0.00000 0.01455 0.01458 1.51727 A46 2.25926 0.00040 0.00000 0.00183 0.00178 2.26104 A47 1.88317 -0.00056 0.00000 -0.00332 -0.00331 1.87985 A48 2.13703 0.00010 0.00000 0.00175 0.00179 2.13882 A49 1.89146 0.00028 0.00000 0.00249 0.00249 1.89395 A50 2.35776 -0.00045 0.00000 -0.00347 -0.00347 2.35430 A51 2.03394 0.00016 0.00000 0.00096 0.00096 2.03490 A52 1.89258 0.00018 0.00000 -0.00106 -0.00106 1.89152 A53 2.35741 -0.00031 0.00000 -0.00033 -0.00034 2.35708 A54 2.03306 0.00014 0.00000 0.00146 0.00146 2.03451 A55 1.87561 0.00012 0.00000 -0.00069 -0.00070 1.87491 D1 -0.80588 -0.00028 0.00000 0.01175 0.01177 -0.79412 D2 2.27114 0.00024 0.00000 0.00874 0.00873 2.27987 D3 1.17773 -0.00048 0.00000 0.01699 0.01700 1.19473 D4 1.23542 -0.00034 0.00000 0.00775 0.00775 1.24317 D5 -1.97075 0.00018 0.00000 0.00474 0.00472 -1.96603 D6 -3.06416 -0.00053 0.00000 0.01299 0.01299 -3.05117 D7 -2.94284 -0.00037 0.00000 0.00591 0.00594 -2.93690 D8 0.13418 0.00016 0.00000 0.00290 0.00290 0.13708 D9 -0.95923 -0.00056 0.00000 0.01115 0.01117 -0.94806 D10 0.07400 -0.00008 0.00000 -0.02268 -0.02268 0.05132 D11 2.16268 0.00000 0.00000 -0.02464 -0.02465 2.13802 D12 -2.10233 -0.00045 0.00000 -0.02719 -0.02719 -2.12951 D13 -2.03542 0.00024 0.00000 -0.02051 -0.02050 -2.05592 D14 0.05325 0.00031 0.00000 -0.02247 -0.02247 0.03078 D15 2.07143 -0.00013 0.00000 -0.02502 -0.02500 2.04643 D16 2.23342 0.00041 0.00000 -0.01991 -0.01991 2.21351 D17 -1.96109 0.00049 0.00000 -0.02188 -0.02188 -1.98297 D18 0.05709 0.00004 0.00000 -0.02442 -0.02442 0.03267 D19 2.85902 0.00055 0.00000 0.01155 0.01152 2.87054 D20 -1.33280 0.00057 0.00000 0.01298 0.01297 -1.31983 D21 0.69723 0.00048 0.00000 0.01294 0.01294 0.71018 D22 -0.21794 -0.00003 0.00000 0.01446 0.01445 -0.20349 D23 1.87343 -0.00001 0.00000 0.01588 0.01589 1.88933 D24 -2.37972 -0.00010 0.00000 0.01585 0.01587 -2.36386 D25 0.94466 -0.00066 0.00000 0.01911 0.01912 0.96378 D26 3.03603 -0.00063 0.00000 0.02053 0.02057 3.05660 D27 -1.21712 -0.00073 0.00000 0.02050 0.02054 -1.19658 D28 2.73878 0.00089 0.00000 0.01624 0.01629 2.75507 D29 -1.30102 0.00110 0.00000 0.01416 0.01422 -1.28680 D30 0.61194 0.00136 0.00000 0.01712 0.01717 0.62911 D31 -1.36617 0.00016 0.00000 0.01244 0.01241 -1.35377 D32 0.87721 0.00037 0.00000 0.01036 0.01034 0.88755 D33 2.79018 0.00063 0.00000 0.01332 0.01328 2.80346 D34 0.65587 0.00039 0.00000 0.00688 0.00688 0.66275 D35 2.89926 0.00060 0.00000 0.00480 0.00481 2.90407 D36 -1.47096 0.00086 0.00000 0.00775 0.00775 -1.46321 D37 0.75363 0.00043 0.00000 0.01315 0.01313 0.76676 D38 -1.26894 0.00004 0.00000 0.01627 0.01626 -1.25268 D39 2.91051 0.00027 0.00000 0.01645 0.01642 2.92693 D40 -2.40455 -0.00004 0.00000 0.02510 0.02510 -2.37945 D41 1.85607 -0.00043 0.00000 0.02823 0.02823 1.88430 D42 -0.24766 -0.00020 0.00000 0.02840 0.02839 -0.21927 D43 -1.25524 0.00114 0.00000 0.00611 0.00614 -1.24909 D44 3.00538 0.00075 0.00000 0.00923 0.00927 3.01466 D45 0.90165 0.00097 0.00000 0.00941 0.00943 0.91108 D46 -0.86358 -0.00048 0.00000 0.01152 0.01152 -0.85207 D47 -3.02281 -0.00051 0.00000 0.01196 0.01198 -3.01083 D48 1.15504 -0.00044 0.00000 0.01214 0.01214 1.16718 D49 2.29461 -0.00002 0.00000 -0.00044 -0.00046 2.29414 D50 0.13538 -0.00005 0.00000 0.00000 0.00000 0.13538 D51 -1.96996 0.00002 0.00000 0.00017 0.00015 -1.96980 D52 1.10022 0.00052 0.00000 0.01291 0.01289 1.11311 D53 -1.05900 0.00049 0.00000 0.01335 0.01335 -1.04565 D54 3.11884 0.00056 0.00000 0.01353 0.01351 3.13235 D55 0.91558 -0.00039 0.00000 0.02235 0.02229 0.93788 D56 -3.11105 -0.00014 0.00000 0.02108 0.02108 -3.08997 D57 -0.96055 -0.00021 0.00000 0.02207 0.02201 -0.93853 D58 -1.25591 0.00005 0.00000 0.01844 0.01843 -1.23748 D59 1.00064 0.00029 0.00000 0.01717 0.01722 1.01785 D60 -3.13205 0.00023 0.00000 0.01815 0.01815 -3.11389 D61 2.98863 -0.00034 0.00000 0.02358 0.02359 3.01223 D62 -1.03800 -0.00010 0.00000 0.02231 0.02238 -1.01562 D63 1.11250 -0.00016 0.00000 0.02330 0.02331 1.13581 D64 0.13530 -0.00028 0.00000 -0.02586 -0.02586 0.10944 D65 2.32510 -0.00017 0.00000 -0.02659 -0.02661 2.29849 D66 -1.94480 -0.00023 0.00000 -0.02759 -0.02760 -1.97240 D67 -2.04278 -0.00027 0.00000 -0.02606 -0.02605 -2.06882 D68 0.14702 -0.00016 0.00000 -0.02680 -0.02680 0.12023 D69 2.16031 -0.00023 0.00000 -0.02780 -0.02778 2.13253 D70 2.23441 -0.00023 0.00000 -0.02588 -0.02588 2.20853 D71 -1.85898 -0.00012 0.00000 -0.02661 -0.02663 -1.88560 D72 0.15431 -0.00019 0.00000 -0.02762 -0.02762 0.12670 D73 0.18227 -0.00013 0.00000 -0.01631 -0.01629 0.16597 D74 -1.46888 0.00065 0.00000 0.00082 0.00086 -1.46801 D75 1.76533 0.00140 0.00000 -0.00250 -0.00248 1.76285 D76 1.67502 -0.00067 0.00000 -0.01820 -0.01822 1.65680 D77 0.02388 0.00010 0.00000 -0.00107 -0.00106 0.02282 D78 -3.02510 0.00086 0.00000 -0.00439 -0.00440 -3.02950 D79 -1.55968 -0.00133 0.00000 -0.01610 -0.01610 -1.57578 D80 3.07237 -0.00055 0.00000 0.00104 0.00106 3.07342 D81 0.02339 0.00020 0.00000 -0.00228 -0.00229 0.02110 D82 -1.86704 -0.00029 0.00000 -0.00115 -0.00108 -1.86811 D83 1.25583 0.00033 0.00000 0.00389 0.00395 1.25977 D84 3.02771 -0.00069 0.00000 0.00550 0.00550 3.03321 D85 -0.13261 -0.00007 0.00000 0.01053 0.01052 -0.12209 D86 -0.02932 -0.00013 0.00000 0.00359 0.00358 -0.02574 D87 3.09354 0.00050 0.00000 0.00863 0.00860 3.10214 D88 1.81325 0.00025 0.00000 0.00133 0.00126 1.81451 D89 -1.32084 -0.00011 0.00000 0.00411 0.00404 -1.31680 D90 -0.01007 -0.00022 0.00000 0.00024 0.00026 -0.00982 D91 3.13902 -0.00058 0.00000 0.00302 0.00304 -3.14112 D92 -3.06694 0.00045 0.00000 -0.00283 -0.00282 -3.06977 D93 0.08215 0.00009 0.00000 -0.00005 -0.00004 0.08211 D94 -0.00848 0.00014 0.00000 0.00204 0.00202 -0.00646 D95 3.12719 0.00042 0.00000 -0.00017 -0.00021 3.12699 D96 0.02252 -0.00001 0.00000 -0.00344 -0.00341 0.01910 D97 -3.10430 -0.00050 0.00000 -0.00740 -0.00736 -3.11166 Item Value Threshold Converged? Maximum Force 0.001898 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.064832 0.001800 NO RMS Displacement 0.017569 0.001200 NO Predicted change in Energy=-5.849414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.528574 -0.872288 -0.660189 2 6 0 1.451403 -1.330789 0.180023 3 6 0 1.506397 1.342521 -0.036865 4 6 0 2.535211 0.703399 -0.819194 5 1 0 3.529661 -1.114035 -0.209189 6 1 0 2.482143 -1.346855 -1.676258 7 1 0 3.554503 1.008784 -0.453324 8 1 0 2.457446 0.972085 -1.906944 9 6 0 1.173319 -0.666721 1.428200 10 1 0 0.162777 -0.943287 1.824639 11 1 0 1.933461 -0.945732 2.209768 12 6 0 1.289596 0.905867 1.318867 13 1 0 0.385233 1.376475 1.779572 14 1 0 2.180180 1.162807 1.958121 15 1 0 0.902827 2.149827 -0.465617 16 1 0 0.802567 -2.145305 -0.160062 17 6 0 -0.585158 -0.710583 -1.481495 18 1 0 -1.037190 -1.473670 -0.849373 19 6 0 -0.654877 0.643961 -1.392384 20 1 0 -1.163636 1.265288 -0.656570 21 6 0 0.015283 1.213411 -2.598543 22 6 0 0.156265 -1.051712 -2.729854 23 8 0 0.491169 0.149121 -3.390499 24 8 0 0.231582 2.339776 -3.011258 25 8 0 0.522026 -2.086006 -3.260397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440999 0.000000 3 C 2.517689 2.682658 0.000000 4 C 1.583703 2.512170 1.441865 0.000000 5 H 1.124285 2.125471 3.187155 2.159653 0.000000 6 H 1.122393 2.123314 3.297338 2.222817 1.817633 7 H 2.152616 3.209013 2.116496 1.125202 2.136956 8 H 2.227368 3.266617 2.130473 1.123138 2.895498 9 C 2.498067 1.440924 2.508866 2.963572 2.904045 10 H 3.431677 2.124965 3.239665 3.915338 3.937196 11 H 2.931929 2.121441 3.235095 3.500907 2.903021 12 C 2.934888 2.515110 1.440722 2.482712 3.381250 13 H 3.950099 3.320324 2.134854 3.439335 4.477190 14 H 3.334447 3.148137 2.113350 2.837355 3.420868 15 H 3.437163 3.582244 1.095385 2.209491 4.197476 16 H 2.202227 1.095482 3.560265 3.398768 2.915986 17 C 3.224287 2.700533 3.267537 3.489225 4.325884 18 H 3.621067 2.696880 3.880842 4.183609 4.625505 19 C 3.601317 3.287631 2.645095 3.241719 4.690507 20 H 4.266341 3.778615 2.742094 3.744815 5.280943 21 C 3.797893 4.031851 2.966864 3.126696 4.845293 22 C 3.153341 3.197288 3.848038 3.520002 4.211583 23 O 3.556528 3.982564 3.701589 3.331207 4.576978 24 O 4.595766 5.014508 3.386250 3.576253 5.536942 25 O 3.501490 3.642881 4.807800 4.218194 4.393229 6 7 8 9 10 6 H 0.000000 7 H 2.862615 0.000000 8 H 2.330517 1.821508 0.000000 9 C 3.437042 3.466625 3.931648 0.000000 10 H 4.218840 4.528080 4.781095 1.120200 0.000000 11 H 3.945016 3.679670 4.571641 1.125394 1.812084 12 C 3.932900 2.877683 3.431344 1.580667 2.223712 13 H 4.874046 3.894264 4.248293 2.217926 2.330840 14 H 4.426996 2.779848 3.879688 2.154474 2.919480 15 H 4.023267 2.886783 2.425148 3.404798 3.919222 16 H 2.399448 4.196122 3.938063 2.201418 2.406910 17 C 3.138649 4.598930 3.502831 3.400072 3.397658 18 H 3.617392 5.234795 4.394616 3.274882 2.978518 19 C 3.726235 4.328258 3.171592 3.607753 3.679287 20 H 4.599431 4.729476 3.842088 3.679713 3.576811 21 C 3.673006 4.143660 2.549648 4.592450 4.923174 22 C 2.570386 4.579985 3.173070 4.297909 4.555788 23 O 3.023334 4.330131 2.597008 4.934652 5.338433 24 O 4.520897 4.399588 2.836294 5.443775 5.845438 25 O 2.626385 5.162684 3.863885 4.941810 5.224219 11 12 13 14 15 11 H 0.000000 12 C 2.153296 0.000000 13 H 2.823955 1.118746 0.000000 14 H 2.137787 1.125967 1.816416 0.000000 15 H 4.219286 2.209391 2.430401 2.912102 0.000000 16 H 2.886865 3.425504 4.042188 4.162706 4.307154 17 C 4.474836 3.737598 3.991494 4.794543 3.380541 18 H 4.296723 3.972077 4.130129 5.018416 4.128034 19 C 4.711912 3.346708 3.417559 4.419574 2.356475 20 H 4.764086 3.170155 2.888970 4.245965 2.255913 21 C 5.609024 4.130927 4.396742 5.045049 2.492786 22 C 5.250668 4.637747 5.126737 5.565737 3.991739 23 O 5.885737 4.836144 5.314815 5.699829 3.567524 24 O 6.399224 4.682465 4.889131 5.465987 2.639496 25 O 5.763252 5.523597 6.116271 6.366882 5.089017 16 17 18 19 20 16 H 0.000000 17 C 2.393824 0.000000 18 H 2.076282 1.089133 0.000000 19 C 3.379758 1.359261 2.219320 0.000000 20 H 3.967949 2.217928 2.748645 1.089176 0.000000 21 C 4.224569 2.304361 3.374566 1.492718 2.272399 22 C 2.866615 1.491468 2.266845 2.306964 3.377740 23 O 3.974555 2.354118 3.380333 2.356004 3.385052 24 O 5.345213 3.508837 4.563540 2.506462 2.940359 25 O 3.113567 2.506420 2.935838 3.511024 4.566458 21 22 23 24 25 21 C 0.000000 22 C 2.273302 0.000000 23 O 1.409389 1.410891 0.000000 24 O 1.218941 3.403976 2.238343 0.000000 25 O 3.403086 1.218615 2.239123 4.442295 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.149121 1.001853 1.266919 2 6 0 1.551487 1.331520 -0.076919 3 6 0 1.296407 -1.313715 0.289572 4 6 0 0.960369 -0.557361 1.470241 5 1 0 1.940212 1.289313 2.012276 6 1 0 0.199343 1.529666 1.548168 7 1 0 1.663860 -0.808429 2.311754 8 1 0 -0.087904 -0.767729 1.814201 9 6 0 2.593945 0.578022 -0.726368 10 1 0 2.602489 0.757011 -1.832143 11 1 0 3.606022 0.865974 -0.327252 12 6 0 2.491454 -0.973002 -0.439440 13 1 0 2.578034 -1.533948 -1.403512 14 1 0 3.403884 -1.200980 0.179672 15 1 0 0.655330 -2.136668 -0.044549 16 1 0 1.020877 2.114970 -0.628952 17 6 0 -0.754001 0.661835 -1.313495 18 1 0 -0.309307 1.352249 -2.028887 19 6 0 -0.733537 -0.697072 -1.290177 20 1 0 -0.250890 -1.395203 -1.972797 21 6 0 -1.627851 -1.145676 -0.182403 22 6 0 -1.636707 1.127495 -0.205132 23 8 0 -2.162605 -0.005645 0.450641 24 8 0 -1.964111 -2.227613 0.267220 25 8 0 -1.969043 2.214555 0.234042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1826019 0.7400466 0.5957219 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 482.1290721729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004291 0.000121 -0.001092 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.554677058761E-02 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243659 0.000014565 0.000371790 2 6 -0.000999530 0.000475359 -0.002176584 3 6 -0.000508889 0.001107025 -0.000375640 4 6 0.001371184 -0.000484528 0.000496486 5 1 -0.000148196 0.000152472 0.000417487 6 1 0.000987049 0.000350215 0.000199164 7 1 0.000176902 0.000045263 -0.000447293 8 1 0.000650988 -0.000404120 0.001127773 9 6 -0.000061914 -0.000024187 0.000657854 10 1 0.000094840 -0.000020822 0.000229725 11 1 0.000207481 0.000049455 -0.000168923 12 6 0.000051003 -0.000733883 0.000079485 13 1 -0.000107016 -0.000003070 -0.000188648 14 1 -0.000146215 0.000093019 0.000142058 15 1 0.000138264 0.000296977 0.000158881 16 1 0.000309329 -0.000270885 -0.000388253 17 6 -0.000191991 -0.001413770 0.001564384 18 1 -0.000522247 0.000293708 0.000141047 19 6 0.000032062 -0.000031039 -0.000368100 20 1 -0.000002604 0.000220664 0.000002088 21 6 -0.000229155 0.000740352 -0.000124221 22 6 -0.000470793 0.000161867 -0.000161068 23 8 -0.000065969 -0.000623098 -0.000321228 24 8 -0.000450003 0.000492983 -0.000432492 25 8 -0.000358241 -0.000484523 -0.000435772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002176584 RMS 0.000552396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002009153 RMS 0.000510082 Search for a saddle point. Step number 29 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01400 0.00044 0.00213 0.00763 0.00902 Eigenvalues --- 0.01259 0.01273 0.01855 0.02354 0.02530 Eigenvalues --- 0.02765 0.03029 0.03168 0.03627 0.03709 Eigenvalues --- 0.03764 0.03797 0.04073 0.04300 0.04453 Eigenvalues --- 0.04788 0.05217 0.05475 0.05902 0.06050 Eigenvalues --- 0.06429 0.06535 0.06959 0.07319 0.07489 Eigenvalues --- 0.07512 0.08967 0.09432 0.09664 0.10322 Eigenvalues --- 0.11987 0.12728 0.13589 0.14828 0.17064 Eigenvalues --- 0.18408 0.22614 0.26464 0.27411 0.28756 Eigenvalues --- 0.31398 0.31647 0.31857 0.31965 0.33393 Eigenvalues --- 0.33756 0.34785 0.35089 0.35409 0.35485 Eigenvalues --- 0.36123 0.37827 0.38812 0.38915 0.41798 Eigenvalues --- 0.43676 0.46659 0.47432 0.54799 0.59164 Eigenvalues --- 0.67772 1.12284 1.20113 1.43741 Eigenvectors required to have negative eigenvalues: R11 R7 D5 D51 D2 1 -0.51630 -0.41740 0.19533 0.18437 0.16668 D49 D8 A12 D41 D50 1 0.16596 0.16499 0.15559 -0.15243 0.14626 RFO step: Lambda0=1.158292586D-05 Lambda=-3.22700381D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04985405 RMS(Int)= 0.00129692 Iteration 2 RMS(Cart)= 0.00158577 RMS(Int)= 0.00033947 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00033946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72309 0.00048 0.00000 -0.00382 -0.00400 2.71909 R2 2.99276 -0.00010 0.00000 0.00594 0.00579 2.99856 R3 2.12459 0.00000 0.00000 0.00006 0.00006 2.12465 R4 2.12102 -0.00037 0.00000 -0.00043 -0.00043 2.12059 R5 2.72295 0.00039 0.00000 -0.00188 -0.00187 2.72109 R6 2.07016 0.00014 0.00000 0.00023 0.00023 2.07039 R7 5.10327 0.00045 0.00000 0.06671 0.06662 5.16989 R8 2.72473 0.00118 0.00000 -0.00118 -0.00111 2.72362 R9 2.72257 0.00000 0.00000 -0.00258 -0.00257 2.72000 R10 2.06998 0.00008 0.00000 0.00044 0.00044 2.07042 R11 4.99850 0.00149 0.00000 0.05483 0.05498 5.05349 R12 2.12632 0.00003 0.00000 -0.00137 -0.00137 2.12495 R13 2.12242 -0.00123 0.00000 -0.00649 -0.00649 2.11593 R14 2.11687 0.00000 0.00000 -0.00160 -0.00160 2.11528 R15 2.12669 0.00001 0.00000 0.00033 0.00033 2.12702 R16 2.98703 -0.00059 0.00000 0.00857 0.00860 2.99563 R17 2.11412 0.00001 0.00000 0.00075 0.00075 2.11487 R18 2.12777 -0.00001 0.00000 -0.00103 -0.00103 2.12674 R19 2.05816 0.00009 0.00000 0.00028 0.00028 2.05844 R20 2.56863 0.00135 0.00000 -0.00265 -0.00267 2.56596 R21 2.81847 0.00021 0.00000 0.00332 0.00330 2.82176 R22 2.05824 0.00013 0.00000 0.00148 0.00148 2.05973 R23 2.82083 0.00060 0.00000 0.00067 0.00062 2.82145 R24 2.66336 0.00055 0.00000 0.00280 0.00289 2.66625 R25 2.30347 0.00052 0.00000 -0.00121 -0.00121 2.30226 R26 2.66620 -0.00004 0.00000 -0.00187 -0.00177 2.66443 R27 2.30285 0.00049 0.00000 -0.00048 -0.00048 2.30237 A1 1.95870 0.00015 0.00000 -0.00124 -0.00265 1.95605 A2 1.94259 -0.00034 0.00000 -0.00211 -0.00182 1.94078 A3 1.94162 0.00061 0.00000 0.00886 0.00929 1.95091 A4 1.82397 0.00013 0.00000 -0.00644 -0.00603 1.81794 A5 1.90706 -0.00052 0.00000 -0.00388 -0.00340 1.90366 A6 1.88500 -0.00008 0.00000 0.00399 0.00376 1.88877 A7 2.09752 -0.00083 0.00000 -0.00173 -0.00203 2.09549 A8 2.09244 0.00105 0.00000 -0.00247 -0.00258 2.08986 A9 1.70309 0.00201 0.00000 -0.02588 -0.02577 1.67733 A10 2.09125 -0.00019 0.00000 0.00376 0.00414 2.09539 A11 1.85623 -0.00095 0.00000 0.03301 0.03274 1.88897 A12 1.08501 -0.00028 0.00000 -0.01237 -0.01210 1.07291 A13 2.07556 -0.00082 0.00000 0.00622 0.00576 2.08132 A14 2.10305 0.00095 0.00000 -0.00412 -0.00403 2.09901 A15 1.75982 0.00166 0.00000 0.00671 0.00695 1.76677 A16 2.10457 -0.00013 0.00000 -0.00199 -0.00201 2.10256 A17 1.85379 -0.00113 0.00000 -0.00056 -0.00096 1.85284 A18 1.09711 0.00011 0.00000 -0.03548 -0.03541 1.06169 A19 1.96443 -0.00001 0.00000 0.00158 0.00043 1.96486 A20 1.81438 0.00039 0.00000 0.00023 0.00050 1.81488 A21 1.91236 -0.00057 0.00000 -0.00989 -0.00948 1.90288 A22 1.92798 -0.00004 0.00000 0.00750 0.00778 1.93576 A23 1.94985 0.00049 0.00000 -0.00343 -0.00315 1.94670 A24 1.88884 -0.00029 0.00000 0.00443 0.00426 1.89310 A25 1.94645 -0.00008 0.00000 0.00828 0.00893 1.95537 A26 1.93582 -0.00006 0.00000 -0.00539 -0.00500 1.93082 A27 1.96535 0.00027 0.00000 0.00172 -0.00020 1.96515 A28 1.87794 0.00005 0.00000 0.00254 0.00225 1.88019 A29 1.91396 -0.00008 0.00000 -0.00496 -0.00437 1.90958 A30 1.81832 -0.00012 0.00000 -0.00300 -0.00238 1.81594 A31 1.95810 0.00027 0.00000 0.00124 -0.00068 1.95742 A32 1.96239 -0.00007 0.00000 -0.00498 -0.00448 1.95792 A33 1.92417 -0.00011 0.00000 0.00748 0.00800 1.93217 A34 1.90769 -0.00008 0.00000 0.00201 0.00269 1.91038 A35 1.81929 -0.00005 0.00000 -0.00325 -0.00271 1.81657 A36 1.88556 0.00003 0.00000 -0.00244 -0.00271 1.88285 A37 1.36433 -0.00013 0.00000 -0.01334 -0.01320 1.35113 A38 1.80001 -0.00017 0.00000 0.00685 0.00641 1.80641 A39 1.65846 0.00095 0.00000 0.01246 0.01270 1.67117 A40 2.26382 0.00033 0.00000 0.00073 0.00066 2.26448 A41 2.13159 -0.00008 0.00000 0.00342 0.00354 2.13513 A42 1.88420 -0.00029 0.00000 -0.00440 -0.00445 1.87975 A43 1.82851 0.00003 0.00000 -0.00769 -0.00811 1.82039 A44 1.45534 -0.00060 0.00000 -0.03707 -0.03702 1.41832 A45 1.51727 0.00116 0.00000 0.02920 0.02933 1.54660 A46 2.26104 0.00024 0.00000 -0.00238 -0.00306 2.25798 A47 1.87985 -0.00003 0.00000 0.00604 0.00610 1.88596 A48 2.13882 -0.00025 0.00000 -0.00163 -0.00131 2.13751 A49 1.89395 -0.00018 0.00000 -0.00437 -0.00449 1.88946 A50 2.35430 0.00004 0.00000 0.00123 0.00128 2.35558 A51 2.03490 0.00015 0.00000 0.00314 0.00320 2.03810 A52 1.89152 0.00031 0.00000 0.00207 0.00198 1.89351 A53 2.35708 -0.00024 0.00000 -0.00199 -0.00195 2.35513 A54 2.03451 -0.00006 0.00000 -0.00005 -0.00001 2.03451 A55 1.87491 0.00020 0.00000 0.00106 0.00109 1.87600 D1 -0.79412 -0.00041 0.00000 0.03378 0.03400 -0.76012 D2 2.27987 0.00016 0.00000 0.02652 0.02656 2.30643 D3 1.19473 -0.00051 0.00000 0.05554 0.05536 1.25009 D4 1.24317 -0.00037 0.00000 0.02352 0.02358 1.26675 D5 -1.96603 0.00020 0.00000 0.01626 0.01615 -1.94989 D6 -3.05117 -0.00047 0.00000 0.04528 0.04494 -3.00623 D7 -2.93690 -0.00029 0.00000 0.03320 0.03351 -2.90339 D8 0.13708 0.00028 0.00000 0.02594 0.02608 0.16316 D9 -0.94806 -0.00039 0.00000 0.05496 0.05487 -0.89318 D10 0.05132 -0.00011 0.00000 -0.08239 -0.08240 -0.03108 D11 2.13802 0.00007 0.00000 -0.07242 -0.07250 2.06552 D12 -2.12951 -0.00031 0.00000 -0.07160 -0.07155 -2.20106 D13 -2.05592 0.00013 0.00000 -0.07512 -0.07504 -2.13096 D14 0.03078 0.00032 0.00000 -0.06514 -0.06514 -0.03436 D15 2.04643 -0.00006 0.00000 -0.06433 -0.06418 1.98225 D16 2.21351 0.00040 0.00000 -0.07468 -0.07479 2.13872 D17 -1.98297 0.00058 0.00000 -0.06471 -0.06489 -2.04786 D18 0.03267 0.00020 0.00000 -0.06389 -0.06393 -0.03126 D19 2.87054 0.00073 0.00000 0.06936 0.06906 2.93960 D20 -1.31983 0.00071 0.00000 0.07447 0.07448 -1.24534 D21 0.71018 0.00069 0.00000 0.06828 0.06814 0.77831 D22 -0.20349 0.00011 0.00000 0.07686 0.07678 -0.12671 D23 1.88933 0.00009 0.00000 0.08196 0.08220 1.97153 D24 -2.36386 0.00008 0.00000 0.07577 0.07586 -2.28800 D25 0.96378 -0.00070 0.00000 0.07929 0.07931 1.04309 D26 3.05660 -0.00073 0.00000 0.08439 0.08473 3.14133 D27 -1.19658 -0.00074 0.00000 0.07820 0.07838 -1.11820 D28 2.75507 0.00063 0.00000 0.01876 0.01914 2.77421 D29 -1.28680 0.00096 0.00000 0.01719 0.01753 -1.26926 D30 0.62911 0.00089 0.00000 0.01730 0.01770 0.64681 D31 -1.35377 0.00027 0.00000 0.01727 0.01681 -1.33696 D32 0.88755 0.00060 0.00000 0.01571 0.01520 0.90275 D33 2.80346 0.00053 0.00000 0.01581 0.01536 2.81882 D34 0.66275 0.00046 0.00000 0.00595 0.00582 0.66857 D35 2.90407 0.00080 0.00000 0.00438 0.00421 2.90827 D36 -1.46321 0.00072 0.00000 0.00449 0.00438 -1.45883 D37 0.76676 0.00051 0.00000 0.04307 0.04279 0.80955 D38 -1.25268 0.00005 0.00000 0.03702 0.03688 -1.21580 D39 2.92693 0.00012 0.00000 0.02858 0.02825 2.95518 D40 -2.37945 0.00012 0.00000 0.07330 0.07321 -2.30624 D41 1.88430 -0.00033 0.00000 0.06724 0.06730 1.95160 D42 -0.21927 -0.00026 0.00000 0.05881 0.05867 -0.16060 D43 -1.24909 0.00113 0.00000 0.03609 0.03625 -1.21284 D44 3.01466 0.00067 0.00000 0.03003 0.03034 3.04499 D45 0.91108 0.00074 0.00000 0.02160 0.02171 0.93279 D46 -0.85207 -0.00038 0.00000 0.06020 0.06035 -0.79172 D47 -3.01083 -0.00043 0.00000 0.06040 0.06072 -2.95011 D48 1.16718 -0.00034 0.00000 0.06163 0.06162 1.22880 D49 2.29414 0.00000 0.00000 0.02995 0.02987 2.32401 D50 0.13538 -0.00004 0.00000 0.03015 0.03024 0.16562 D51 -1.96980 0.00004 0.00000 0.03138 0.03115 -1.93865 D52 1.11311 0.00047 0.00000 0.07168 0.07165 1.18476 D53 -1.04565 0.00042 0.00000 0.07188 0.07202 -0.97363 D54 3.13235 0.00050 0.00000 0.07311 0.07293 -3.07791 D55 0.93788 -0.00047 0.00000 0.03176 0.03161 0.96949 D56 -3.08997 -0.00037 0.00000 0.01968 0.01985 -3.07013 D57 -0.93853 -0.00074 0.00000 0.01814 0.01803 -0.92051 D58 -1.23748 0.00014 0.00000 0.02172 0.02212 -1.21537 D59 1.01785 0.00024 0.00000 0.00965 0.01035 1.02820 D60 -3.11389 -0.00013 0.00000 0.00811 0.00853 -3.10536 D61 3.01223 -0.00021 0.00000 0.02617 0.02603 3.03826 D62 -1.01562 -0.00010 0.00000 0.01410 0.01427 -1.00136 D63 1.13581 -0.00048 0.00000 0.01256 0.01245 1.14826 D64 0.10944 -0.00016 0.00000 -0.10750 -0.10738 0.00207 D65 2.29849 -0.00012 0.00000 -0.11157 -0.11166 2.18683 D66 -1.97240 -0.00014 0.00000 -0.11512 -0.11496 -2.08736 D67 -2.06882 -0.00019 0.00000 -0.11580 -0.11556 -2.18438 D68 0.12023 -0.00015 0.00000 -0.11986 -0.11984 0.00039 D69 2.13253 -0.00017 0.00000 -0.12342 -0.12314 2.00938 D70 2.20853 -0.00016 0.00000 -0.11498 -0.11500 2.09353 D71 -1.88560 -0.00011 0.00000 -0.11904 -0.11928 -2.00489 D72 0.12670 -0.00014 0.00000 -0.12260 -0.12258 0.00411 D73 0.16597 -0.00035 0.00000 -0.03182 -0.03170 0.13427 D74 -1.46801 0.00035 0.00000 0.02490 0.02506 -1.44295 D75 1.76285 0.00091 0.00000 -0.00103 -0.00090 1.76195 D76 1.65680 -0.00060 0.00000 -0.04361 -0.04368 1.61312 D77 0.02282 0.00010 0.00000 0.01312 0.01308 0.03590 D78 -3.02950 0.00066 0.00000 -0.01281 -0.01288 -3.04238 D79 -1.57578 -0.00123 0.00000 -0.04666 -0.04662 -1.62239 D80 3.07342 -0.00054 0.00000 0.01007 0.01015 3.08357 D81 0.02110 0.00003 0.00000 -0.01586 -0.01582 0.00529 D82 -1.86811 -0.00011 0.00000 0.00290 0.00322 -1.86489 D83 1.25977 0.00031 0.00000 0.00582 0.00610 1.26587 D84 3.03321 -0.00055 0.00000 0.01101 0.01100 3.04421 D85 -0.12209 -0.00013 0.00000 0.01393 0.01387 -0.10821 D86 -0.02574 0.00000 0.00000 0.01391 0.01381 -0.01193 D87 3.10214 0.00042 0.00000 0.01683 0.01668 3.11883 D88 1.81451 0.00035 0.00000 0.01413 0.01404 1.82855 D89 -1.31680 -0.00011 0.00000 0.01407 0.01400 -1.30280 D90 -0.00982 -0.00006 0.00000 0.01281 0.01283 0.00301 D91 -3.14112 -0.00051 0.00000 0.01276 0.01279 -3.12834 D92 -3.06977 0.00043 0.00000 -0.01082 -0.01081 -3.08058 D93 0.08211 -0.00002 0.00000 -0.01087 -0.01086 0.07126 D94 -0.00646 0.00006 0.00000 -0.00396 -0.00398 -0.01044 D95 3.12699 0.00042 0.00000 -0.00392 -0.00395 3.12304 D96 0.01910 -0.00003 0.00000 -0.00554 -0.00547 0.01363 D97 -3.11166 -0.00036 0.00000 -0.00782 -0.00772 -3.11939 Item Value Threshold Converged? Maximum Force 0.002009 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.227240 0.001800 NO RMS Displacement 0.049827 0.001200 NO Predicted change in Energy=-2.057607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.514598 -0.871259 -0.674209 2 6 0 1.460724 -1.330678 0.191047 3 6 0 1.508660 1.342414 -0.011619 4 6 0 2.556791 0.711815 -0.773887 5 1 0 3.525128 -1.148212 -0.266518 6 1 0 2.422909 -1.301342 -1.706622 7 1 0 3.568797 0.982943 -0.365507 8 1 0 2.517729 1.010855 -1.852212 9 6 0 1.227358 -0.677736 1.453039 10 1 0 0.261534 -0.998156 1.919379 11 1 0 2.053711 -0.913162 2.180104 12 6 0 1.256898 0.902854 1.335663 13 1 0 0.305576 1.325056 1.747016 14 1 0 2.096103 1.212515 2.018609 15 1 0 0.895484 2.130453 -0.462604 16 1 0 0.792608 -2.131665 -0.144197 17 6 0 -0.597841 -0.695021 -1.495007 18 1 0 -1.048326 -1.440516 -0.840916 19 6 0 -0.651419 0.660350 -1.432938 20 1 0 -1.134427 1.300127 -0.694422 21 6 0 0.021096 1.206269 -2.649031 22 6 0 0.118864 -1.063987 -2.751942 23 8 0 0.469053 0.120856 -3.431271 24 8 0 0.256517 2.323374 -3.074372 25 8 0 0.452636 -2.111808 -3.276409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438883 0.000000 3 C 2.520175 2.681191 0.000000 4 C 1.586769 2.510823 1.441279 0.000000 5 H 1.124315 2.122363 3.214706 2.157498 0.000000 6 H 1.122166 2.127865 3.270831 2.222773 1.819955 7 H 2.155156 3.179082 2.120996 1.124474 2.133899 8 H 2.220372 3.282520 2.125073 1.119703 2.861965 9 C 2.493917 1.439937 2.511048 2.942353 2.908259 10 H 3.437891 2.129732 3.280601 3.930125 3.930866 11 H 2.891587 2.117145 3.191920 3.408768 2.864660 12 C 2.961228 2.518006 1.439363 2.485240 3.452350 13 H 3.945365 3.287603 2.130847 3.434965 4.531765 14 H 3.430527 3.195547 2.117496 2.874190 3.582869 15 H 3.417101 3.567377 1.095618 2.206666 4.207508 16 H 2.198815 1.095604 3.549582 3.405030 2.906684 17 C 3.223670 2.735786 3.284650 3.528584 4.325903 18 H 3.611963 2.715205 3.869187 4.199272 4.618642 19 C 3.597938 3.326058 2.674191 3.275608 4.698401 20 H 4.246258 3.799999 2.730186 3.738651 5.280996 21 C 3.799157 4.071199 3.031059 3.192240 4.847492 22 C 3.177052 3.245441 3.902776 3.606890 4.217470 23 O 3.573505 4.026356 3.777169 3.430681 4.578841 24 O 4.589704 5.046302 3.451173 3.630511 5.533513 25 O 3.544305 3.694544 4.868849 4.320061 4.407739 6 7 8 9 10 6 H 0.000000 7 H 2.886107 0.000000 8 H 2.318716 1.820938 0.000000 9 C 3.435358 3.398132 3.929514 0.000000 10 H 4.232180 4.481456 4.832332 1.119356 0.000000 11 H 3.923472 3.517220 4.491851 1.125570 1.813036 12 C 3.933645 2.871458 3.429855 1.585218 2.223805 13 H 4.827907 3.902360 4.236365 2.224249 2.330013 14 H 4.505955 2.811679 3.898934 2.155838 2.874466 15 H 3.956997 2.910810 2.411678 3.415517 3.982955 16 H 2.405929 4.178156 3.970994 2.203197 2.413551 17 C 3.088258 4.631653 3.569928 3.467366 3.533900 18 H 3.580264 5.236124 4.443950 3.320060 3.087174 19 C 3.657134 4.365055 3.215920 3.694474 3.849955 20 H 4.521817 4.725369 3.842187 3.755205 3.750036 21 C 3.597909 4.224990 2.627981 4.672421 5.078156 22 C 2.541191 4.667658 3.296822 4.365754 4.673963 23 O 2.968941 4.444156 2.735434 5.006921 5.470348 24 O 4.438756 4.483961 2.886080 5.517847 5.997510 25 O 2.646329 5.268899 4.005492 5.002443 5.317232 11 12 13 14 15 11 H 0.000000 12 C 2.155437 0.000000 13 H 2.872832 1.119143 0.000000 14 H 2.132224 1.125420 1.814502 0.000000 15 H 4.193923 2.207121 2.424681 2.905256 0.000000 16 H 2.911615 3.407910 3.970240 4.190509 4.275233 17 C 4.537042 3.742453 3.925250 4.820946 3.358449 18 H 4.362028 3.942453 4.022292 5.010278 4.083300 19 C 4.779931 3.371295 3.386707 4.446002 2.344282 20 H 4.829676 3.161883 2.834581 4.219542 2.205384 21 C 5.651907 4.182947 4.406843 5.108087 2.529651 22 C 5.300137 4.676761 5.097353 5.643588 4.006077 23 O 5.921812 4.894474 5.318974 5.791390 3.610167 24 O 6.427642 4.739941 4.923904 5.527796 2.695705 25 O 5.811517 5.568324 6.088388 6.464466 5.109833 16 17 18 19 20 16 H 0.000000 17 C 2.412878 0.000000 18 H 2.086178 1.089282 0.000000 19 C 3.397266 1.357849 2.218483 0.000000 20 H 3.974092 2.215734 2.745906 1.089962 0.000000 21 C 4.243963 2.308627 3.379115 1.493046 2.272562 22 C 2.897275 1.493213 2.270711 2.303572 3.375375 23 O 3.997924 2.356488 3.383823 2.353688 3.384105 24 O 5.359169 3.512126 4.567035 2.506851 2.940394 25 O 3.150671 2.506827 2.938562 3.507447 4.563631 21 22 23 24 25 21 C 0.000000 22 C 2.274689 0.000000 23 O 1.410917 1.409955 0.000000 24 O 1.218303 3.405454 2.241346 0.000000 25 O 3.404330 1.218359 2.238088 4.444111 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.139705 0.979380 1.274959 2 6 0 1.566780 1.338033 -0.051449 3 6 0 1.341019 -1.316078 0.254358 4 6 0 1.029993 -0.592567 1.461454 5 1 0 1.895573 1.295608 2.044861 6 1 0 0.154811 1.449279 1.536561 7 1 0 1.775788 -0.822904 2.270885 8 1 0 0.006754 -0.844753 1.839769 9 6 0 2.641227 0.616840 -0.683003 10 1 0 2.726820 0.859813 -1.772313 11 1 0 3.625605 0.866722 -0.197754 12 6 0 2.510462 -0.952568 -0.501968 13 1 0 2.534995 -1.446935 -1.505701 14 1 0 3.447337 -1.243600 0.049517 15 1 0 0.680300 -2.117172 -0.095038 16 1 0 1.026153 2.113369 -0.605457 17 6 0 -0.770060 0.660889 -1.302521 18 1 0 -0.311914 1.349111 -2.011737 19 6 0 -0.759851 -0.696734 -1.279935 20 1 0 -0.263591 -1.395743 -1.953083 21 6 0 -1.654985 -1.147931 -0.173435 22 6 0 -1.668157 1.126511 -0.204203 23 8 0 -2.195624 -0.004538 0.451904 24 8 0 -1.987015 -2.229421 0.278667 25 8 0 -2.011789 2.214280 0.223672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1851579 0.7221463 0.5830645 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.4658393372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005419 -0.001658 -0.002120 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.573268628659E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001123547 0.001078278 0.001010836 2 6 -0.001319184 -0.000386249 -0.000723524 3 6 0.001760573 0.000689818 -0.000196269 4 6 0.000053798 0.000463911 0.001473247 5 1 0.000086738 0.000130989 -0.000042517 6 1 0.000818511 -0.000413834 0.000676934 7 1 0.000002556 0.000133453 -0.000043185 8 1 0.000667705 0.000327311 -0.000935044 9 6 0.000796804 -0.000729107 0.000339616 10 1 -0.000021586 0.000102153 -0.000127381 11 1 0.000094490 0.000205017 -0.000112371 12 6 -0.000247195 -0.000741516 -0.000278464 13 1 -0.000027932 -0.000053959 -0.000073873 14 1 -0.000000473 -0.000247427 -0.000009916 15 1 0.000178445 0.000062281 0.000035026 16 1 -0.000379677 0.000409110 -0.000323114 17 6 -0.001571265 0.000303708 -0.001355683 18 1 -0.000034857 0.000177755 0.000040473 19 6 -0.000785439 -0.000140930 0.001497061 20 1 -0.000357828 0.000110423 -0.000433156 21 6 0.000048631 -0.001499815 -0.000127167 22 6 -0.000263548 -0.000456442 0.000577317 23 8 -0.000057070 0.000953397 0.000028386 24 8 -0.000314886 0.000199045 -0.000460410 25 8 -0.000250856 -0.000677368 -0.000436820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760573 RMS 0.000629436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002229686 RMS 0.000474117 Search for a saddle point. Step number 30 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01437 0.00059 0.00214 0.00766 0.00903 Eigenvalues --- 0.01265 0.01273 0.01854 0.02357 0.02532 Eigenvalues --- 0.02764 0.03030 0.03171 0.03627 0.03709 Eigenvalues --- 0.03762 0.03797 0.04078 0.04304 0.04454 Eigenvalues --- 0.04792 0.05218 0.05479 0.05904 0.06054 Eigenvalues --- 0.06428 0.06534 0.06958 0.07323 0.07492 Eigenvalues --- 0.07512 0.08964 0.09436 0.09662 0.10323 Eigenvalues --- 0.11993 0.12739 0.13604 0.14840 0.17064 Eigenvalues --- 0.18417 0.22619 0.26475 0.27424 0.28770 Eigenvalues --- 0.31398 0.31648 0.31860 0.31966 0.33394 Eigenvalues --- 0.33758 0.34787 0.35091 0.35410 0.35486 Eigenvalues --- 0.36126 0.37828 0.38814 0.38919 0.41806 Eigenvalues --- 0.43690 0.46708 0.47436 0.54846 0.59188 Eigenvalues --- 0.67789 1.12287 1.20114 1.43754 Eigenvectors required to have negative eigenvalues: R11 R7 D5 D51 D41 1 -0.52202 -0.42855 0.18897 0.17571 -0.16341 D2 D8 D49 D42 A12 1 0.15976 0.15869 0.15773 -0.15589 0.15513 RFO step: Lambda0=7.081191589D-05 Lambda=-2.40846084D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02325603 RMS(Int)= 0.00033305 Iteration 2 RMS(Cart)= 0.00040893 RMS(Int)= 0.00008707 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71909 0.00117 0.00000 0.00572 0.00575 2.72484 R2 2.99856 0.00043 0.00000 -0.00249 -0.00250 2.99606 R3 2.12465 0.00003 0.00000 -0.00014 -0.00014 2.12451 R4 2.12059 -0.00053 0.00000 0.00138 0.00138 2.12197 R5 2.72109 -0.00067 0.00000 0.00017 0.00019 2.72127 R6 2.07039 0.00003 0.00000 0.00026 0.00026 2.07065 R7 5.16989 0.00118 0.00000 0.00472 0.00476 5.17464 R8 2.72362 -0.00023 0.00000 0.00105 0.00101 2.72463 R9 2.72000 -0.00007 0.00000 0.00182 0.00181 2.72181 R10 2.07042 -0.00007 0.00000 0.00061 0.00061 2.07103 R11 5.05349 0.00223 0.00000 -0.03254 -0.03258 5.02091 R12 2.12495 0.00002 0.00000 0.00052 0.00052 2.12547 R13 2.11593 0.00096 0.00000 0.00883 0.00883 2.12476 R14 2.11528 -0.00006 0.00000 -0.00050 -0.00050 2.11477 R15 2.12702 -0.00005 0.00000 -0.00015 -0.00015 2.12687 R16 2.99563 -0.00069 0.00000 -0.00300 -0.00298 2.99265 R17 2.11487 -0.00002 0.00000 0.00045 0.00045 2.11533 R18 2.12674 -0.00007 0.00000 -0.00002 -0.00002 2.12671 R19 2.05844 -0.00008 0.00000 -0.00004 -0.00004 2.05840 R20 2.56596 0.00035 0.00000 0.00310 0.00308 2.56904 R21 2.82176 -0.00010 0.00000 -0.00220 -0.00222 2.81955 R22 2.05973 -0.00007 0.00000 -0.00012 -0.00012 2.05961 R23 2.82145 0.00007 0.00000 -0.00157 -0.00157 2.81988 R24 2.66625 -0.00062 0.00000 -0.00383 -0.00380 2.66244 R25 2.30226 0.00028 0.00000 0.00052 0.00052 2.30278 R26 2.66443 0.00021 0.00000 0.00210 0.00211 2.66654 R27 2.30237 0.00070 0.00000 0.00008 0.00008 2.30245 A1 1.95605 0.00029 0.00000 0.00209 0.00185 1.95790 A2 1.94078 -0.00003 0.00000 0.00306 0.00314 1.94391 A3 1.95091 -0.00003 0.00000 -0.00694 -0.00691 1.94400 A4 1.81794 0.00011 0.00000 0.00119 0.00121 1.81915 A5 1.90366 -0.00013 0.00000 0.00730 0.00743 1.91109 A6 1.88877 -0.00022 0.00000 -0.00627 -0.00632 1.88245 A7 2.09549 -0.00101 0.00000 -0.00320 -0.00334 2.09215 A8 2.08986 0.00113 0.00000 0.00160 0.00164 2.09151 A9 1.67733 0.00174 0.00000 0.00075 0.00085 1.67818 A10 2.09539 -0.00009 0.00000 0.00230 0.00234 2.09773 A11 1.88897 -0.00055 0.00000 0.00419 0.00412 1.89309 A12 1.07291 -0.00048 0.00000 0.00550 0.00547 1.07837 A13 2.08132 -0.00045 0.00000 0.00428 0.00424 2.08556 A14 2.09901 0.00064 0.00000 -0.00003 -0.00016 2.09886 A15 1.76677 0.00163 0.00000 0.02178 0.02191 1.78869 A16 2.10256 -0.00018 0.00000 -0.00404 -0.00391 2.09865 A17 1.85284 -0.00139 0.00000 -0.02404 -0.02413 1.82871 A18 1.06169 0.00019 0.00000 0.00803 0.00808 1.06978 A19 1.96486 -0.00039 0.00000 -0.00459 -0.00490 1.95997 A20 1.81488 0.00043 0.00000 0.00273 0.00279 1.81767 A21 1.90288 -0.00017 0.00000 -0.00150 -0.00139 1.90150 A22 1.93576 -0.00018 0.00000 -0.00684 -0.00679 1.92897 A23 1.94670 0.00056 0.00000 0.01111 0.01124 1.95794 A24 1.89310 -0.00027 0.00000 -0.00154 -0.00156 1.89154 A25 1.95537 -0.00021 0.00000 0.00225 0.00238 1.95776 A26 1.93082 0.00019 0.00000 -0.00132 -0.00121 1.92962 A27 1.96515 0.00012 0.00000 -0.00425 -0.00472 1.96044 A28 1.88019 0.00011 0.00000 0.00284 0.00277 1.88296 A29 1.90958 -0.00003 0.00000 -0.00226 -0.00208 1.90751 A30 1.81594 -0.00018 0.00000 0.00303 0.00315 1.81909 A31 1.95742 0.00048 0.00000 0.00327 0.00277 1.96018 A32 1.95792 0.00001 0.00000 -0.00388 -0.00374 1.95418 A33 1.93217 -0.00018 0.00000 0.00038 0.00050 1.93267 A34 1.91038 -0.00032 0.00000 0.00253 0.00273 1.91311 A35 1.81657 -0.00013 0.00000 -0.00170 -0.00158 1.81500 A36 1.88285 0.00013 0.00000 -0.00050 -0.00058 1.88227 A37 1.35113 0.00001 0.00000 -0.00082 -0.00083 1.35031 A38 1.80641 -0.00048 0.00000 -0.01208 -0.01211 1.79431 A39 1.67117 0.00051 0.00000 0.00700 0.00706 1.67823 A40 2.26448 0.00010 0.00000 -0.00062 -0.00071 2.26377 A41 2.13513 -0.00039 0.00000 -0.00123 -0.00122 2.13391 A42 1.87975 0.00028 0.00000 0.00243 0.00248 1.88223 A43 1.82039 0.00033 0.00000 0.01196 0.01190 1.83229 A44 1.41832 -0.00019 0.00000 0.00109 0.00107 1.41940 A45 1.54660 0.00050 0.00000 0.00557 0.00561 1.55221 A46 2.25798 0.00041 0.00000 0.00617 0.00603 2.26401 A47 1.88596 -0.00058 0.00000 -0.00405 -0.00409 1.88187 A48 2.13751 0.00013 0.00000 -0.00331 -0.00334 2.13417 A49 1.88946 0.00053 0.00000 0.00375 0.00375 1.89321 A50 2.35558 -0.00009 0.00000 -0.00402 -0.00402 2.35157 A51 2.03810 -0.00043 0.00000 0.00029 0.00029 2.03839 A52 1.89351 -0.00013 0.00000 -0.00148 -0.00152 1.89199 A53 2.35513 -0.00006 0.00000 0.00165 0.00167 2.35680 A54 2.03451 0.00020 0.00000 -0.00021 -0.00019 2.03431 A55 1.87600 -0.00009 0.00000 -0.00062 -0.00061 1.87539 D1 -0.76012 -0.00068 0.00000 0.01288 0.01297 -0.74715 D2 2.30643 -0.00029 0.00000 0.02381 0.02385 2.33028 D3 1.25009 -0.00054 0.00000 0.01726 0.01728 1.26737 D4 1.26675 -0.00037 0.00000 0.01764 0.01768 1.28443 D5 -1.94989 0.00002 0.00000 0.02857 0.02856 -1.92132 D6 -3.00623 -0.00024 0.00000 0.02202 0.02199 -2.98424 D7 -2.90339 -0.00070 0.00000 0.00694 0.00703 -2.89636 D8 0.16316 -0.00031 0.00000 0.01787 0.01791 0.18107 D9 -0.89318 -0.00056 0.00000 0.01132 0.01133 -0.88185 D10 -0.03108 0.00026 0.00000 -0.03561 -0.03556 -0.06664 D11 2.06552 0.00010 0.00000 -0.04457 -0.04458 2.02094 D12 -2.20106 -0.00007 0.00000 -0.04562 -0.04559 -2.24665 D13 -2.13096 0.00007 0.00000 -0.04113 -0.04107 -2.17203 D14 -0.03436 -0.00009 0.00000 -0.05009 -0.05009 -0.08445 D15 1.98225 -0.00026 0.00000 -0.05114 -0.05110 1.93115 D16 2.13872 0.00033 0.00000 -0.03776 -0.03773 2.10099 D17 -2.04786 0.00017 0.00000 -0.04672 -0.04675 -2.09461 D18 -0.03126 -0.00001 0.00000 -0.04777 -0.04776 -0.07902 D19 2.93960 0.00048 0.00000 0.02876 0.02869 2.96830 D20 -1.24534 0.00061 0.00000 0.03298 0.03299 -1.21235 D21 0.77831 0.00059 0.00000 0.03327 0.03322 0.81153 D22 -0.12671 0.00004 0.00000 0.01783 0.01781 -0.10890 D23 1.97153 0.00017 0.00000 0.02204 0.02210 1.99363 D24 -2.28800 0.00014 0.00000 0.02234 0.02233 -2.26567 D25 1.04309 -0.00080 0.00000 0.02652 0.02646 1.06955 D26 3.14133 -0.00066 0.00000 0.03073 0.03075 -3.11110 D27 -1.11820 -0.00069 0.00000 0.03102 0.03098 -1.08722 D28 2.77421 0.00056 0.00000 0.00387 0.00388 2.77810 D29 -1.26926 0.00072 0.00000 0.00426 0.00427 -1.26500 D30 0.64681 0.00106 0.00000 0.00651 0.00652 0.65333 D31 -1.33696 0.00007 0.00000 0.00216 0.00205 -1.33491 D32 0.90275 0.00022 0.00000 0.00256 0.00243 0.90518 D33 2.81882 0.00057 0.00000 0.00481 0.00468 2.82351 D34 0.66857 0.00016 0.00000 0.00353 0.00353 0.67210 D35 2.90827 0.00031 0.00000 0.00392 0.00392 2.91219 D36 -1.45883 0.00065 0.00000 0.00617 0.00617 -1.45266 D37 0.80955 0.00014 0.00000 0.01546 0.01544 0.82499 D38 -1.21580 -0.00003 0.00000 0.01937 0.01937 -1.19643 D39 2.95518 0.00006 0.00000 0.01845 0.01842 2.97360 D40 -2.30624 -0.00015 0.00000 0.00628 0.00629 -2.29995 D41 1.95160 -0.00032 0.00000 0.01019 0.01022 1.96182 D42 -0.16060 -0.00023 0.00000 0.00927 0.00927 -0.15133 D43 -1.21284 0.00092 0.00000 0.02768 0.02767 -1.18517 D44 3.04499 0.00075 0.00000 0.03159 0.03160 3.07660 D45 0.93279 0.00084 0.00000 0.03067 0.03065 0.96344 D46 -0.79172 -0.00053 0.00000 0.03024 0.03031 -0.76141 D47 -2.95011 -0.00048 0.00000 0.02737 0.02745 -2.92265 D48 1.22880 -0.00052 0.00000 0.03039 0.03038 1.25918 D49 2.32401 -0.00023 0.00000 0.03950 0.03952 2.36353 D50 0.16562 -0.00017 0.00000 0.03663 0.03666 0.20228 D51 -1.93865 -0.00021 0.00000 0.03964 0.03959 -1.89907 D52 1.18476 0.00028 0.00000 0.04272 0.04276 1.22752 D53 -0.97363 0.00033 0.00000 0.03985 0.03990 -0.93373 D54 -3.07791 0.00029 0.00000 0.04287 0.04283 -3.03508 D55 0.96949 -0.00041 0.00000 -0.00366 -0.00376 0.96573 D56 -3.07013 -0.00002 0.00000 0.00301 0.00286 -3.06727 D57 -0.92051 0.00004 0.00000 -0.00162 -0.00178 -0.92229 D58 -1.21537 -0.00009 0.00000 -0.00853 -0.00831 -1.22368 D59 1.02820 0.00030 0.00000 -0.00187 -0.00169 1.02651 D60 -3.10536 0.00036 0.00000 -0.00650 -0.00633 -3.11170 D61 3.03826 -0.00055 0.00000 -0.01580 -0.01569 3.02257 D62 -1.00136 -0.00016 0.00000 -0.00914 -0.00907 -1.01043 D63 1.14826 -0.00010 0.00000 -0.01377 -0.01372 1.13455 D64 0.00207 -0.00032 0.00000 -0.05394 -0.05394 -0.05187 D65 2.18683 -0.00021 0.00000 -0.05474 -0.05475 2.13208 D66 -2.08736 -0.00028 0.00000 -0.05506 -0.05502 -2.14237 D67 -2.18438 -0.00012 0.00000 -0.05208 -0.05207 -2.23645 D68 0.00039 0.00000 0.00000 -0.05288 -0.05289 -0.05250 D69 2.00938 -0.00007 0.00000 -0.05321 -0.05315 1.95624 D70 2.09353 -0.00014 0.00000 -0.05588 -0.05592 2.03761 D71 -2.00489 -0.00003 0.00000 -0.05668 -0.05674 -2.06163 D72 0.00411 -0.00009 0.00000 -0.05700 -0.05700 -0.05289 D73 0.13427 0.00020 0.00000 -0.00050 -0.00048 0.13379 D74 -1.44295 0.00006 0.00000 -0.01338 -0.01340 -1.45635 D75 1.76195 0.00070 0.00000 0.00852 0.00853 1.77048 D76 1.61312 -0.00016 0.00000 -0.01151 -0.01150 1.60162 D77 0.03590 -0.00030 0.00000 -0.02438 -0.02443 0.01148 D78 -3.04238 0.00034 0.00000 -0.00249 -0.00249 -3.04488 D79 -1.62239 -0.00026 0.00000 -0.00443 -0.00443 -1.62683 D80 3.08357 -0.00040 0.00000 -0.01731 -0.01736 3.06621 D81 0.00529 0.00024 0.00000 0.00459 0.00457 0.00985 D82 -1.86489 0.00011 0.00000 0.00884 0.00884 -1.85605 D83 1.26587 0.00040 0.00000 0.00484 0.00484 1.27071 D84 3.04421 -0.00024 0.00000 0.00541 0.00539 3.04960 D85 -0.10821 0.00006 0.00000 0.00140 0.00139 -0.10682 D86 -0.01193 -0.00017 0.00000 -0.00104 -0.00105 -0.01298 D87 3.11883 0.00012 0.00000 -0.00505 -0.00504 3.11378 D88 1.82855 0.00026 0.00000 0.00754 0.00748 1.83604 D89 -1.30280 -0.00005 0.00000 0.00377 0.00375 -1.29905 D90 0.00301 -0.00023 0.00000 -0.00666 -0.00663 -0.00362 D91 -3.12834 -0.00053 0.00000 -0.01043 -0.01037 -3.13871 D92 -3.08058 0.00034 0.00000 0.01298 0.01290 -3.06768 D93 0.07126 0.00004 0.00000 0.00921 0.00916 0.08042 D94 -0.01044 0.00012 0.00000 0.00587 0.00586 -0.00458 D95 3.12304 0.00036 0.00000 0.00883 0.00880 3.13184 D96 0.01363 0.00002 0.00000 -0.00316 -0.00314 0.01049 D97 -3.11939 -0.00021 0.00000 -0.00001 0.00000 -3.11939 Item Value Threshold Converged? Maximum Force 0.002230 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.119666 0.001800 NO RMS Displacement 0.023300 0.001200 NO Predicted change in Energy=-9.372566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.517251 -0.869149 -0.681015 2 6 0 1.463821 -1.329930 0.189107 3 6 0 1.512730 1.339845 -0.018904 4 6 0 2.577591 0.713079 -0.761915 5 1 0 3.529473 -1.164729 -0.291192 6 1 0 2.409150 -1.293437 -1.715033 7 1 0 3.576420 0.973257 -0.315026 8 1 0 2.581054 1.023526 -1.842575 9 6 0 1.241561 -0.678060 1.453768 10 1 0 0.292702 -1.015469 1.941807 11 1 0 2.089502 -0.890949 2.162574 12 6 0 1.230312 0.900155 1.323273 13 1 0 0.255077 1.301290 1.698806 14 1 0 2.037531 1.237481 2.031192 15 1 0 0.912530 2.133953 -0.477419 16 1 0 0.797447 -2.134863 -0.140552 17 6 0 -0.603373 -0.693152 -1.490037 18 1 0 -1.051525 -1.436185 -0.831596 19 6 0 -0.640803 0.664039 -1.420677 20 1 0 -1.119463 1.310900 -0.685601 21 6 0 0.021294 1.202364 -2.644828 22 6 0 0.096006 -1.067249 -2.753802 23 8 0 0.452901 0.117101 -3.432821 24 8 0 0.255515 2.319120 -3.072527 25 8 0 0.416059 -2.116601 -3.283832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441924 0.000000 3 C 2.515375 2.678313 0.000000 4 C 1.585444 2.513724 1.441815 0.000000 5 H 1.124243 2.127180 3.227117 2.157272 0.000000 6 H 1.122898 2.126200 3.258006 2.227761 1.816318 7 H 2.156443 3.165737 2.116812 1.124750 2.138635 8 H 2.221602 3.303739 2.137089 1.124374 2.845127 9 C 2.494233 1.440036 2.512814 2.937600 2.918266 10 H 3.442270 2.131282 3.298539 3.939379 3.935130 11 H 2.875663 2.116307 3.173004 3.371019 2.858223 12 C 2.967123 2.512795 1.440321 2.489611 3.486600 13 H 3.935961 3.265513 2.129250 3.434416 4.556645 14 H 3.467577 3.211545 2.118676 2.892768 3.659231 15 H 3.411042 3.570247 1.095939 2.207316 4.214780 16 H 2.202693 1.095740 3.549651 3.415520 2.903070 17 C 3.228589 2.738303 3.282560 3.553333 4.328975 18 H 3.616679 2.716633 3.865516 4.218374 4.620743 19 C 3.587628 3.316136 2.656950 3.285488 4.691623 20 H 4.240086 3.796374 2.715467 3.745854 5.281752 21 C 3.791771 4.065044 3.023038 3.212384 4.842525 22 C 3.193449 3.255861 3.909076 3.646292 4.226422 23 O 3.578640 4.029171 3.777984 3.464568 4.580198 24 O 4.582559 5.041213 3.444443 3.648333 5.530988 25 O 3.570126 3.711867 4.879494 4.363414 4.422137 6 7 8 9 10 6 H 0.000000 7 H 2.908684 0.000000 8 H 2.326830 1.823921 0.000000 9 C 3.432675 3.362595 3.944048 0.000000 10 H 4.234277 4.453216 4.869867 1.119089 0.000000 11 H 3.911523 3.438705 4.466325 1.125492 1.814589 12 C 3.928461 2.862445 3.444172 1.583640 2.220655 13 H 4.798640 3.898006 4.246022 2.225088 2.329772 14 H 4.536282 2.818286 3.917559 2.153203 2.851000 15 H 3.939361 2.910309 2.425009 3.427122 4.019416 16 H 2.405115 4.172954 4.006689 2.204851 2.417443 17 C 3.079977 4.650617 3.634809 3.474190 3.561516 18 H 3.574509 5.243104 4.501987 3.325040 3.110581 19 C 3.636011 4.370704 3.269188 3.688761 3.872787 20 H 4.504822 4.722568 3.887801 3.755968 3.782787 21 C 3.577065 4.256687 2.688487 4.671566 5.101927 22 C 2.545749 4.714295 3.373001 4.378060 4.700012 23 O 2.960966 4.495555 2.807048 5.013284 5.494998 24 O 4.419446 4.521457 2.932486 5.517493 6.021995 25 O 2.666672 5.324370 4.077355 5.019533 5.341817 11 12 13 14 15 11 H 0.000000 12 C 2.156545 0.000000 13 H 2.895878 1.119383 0.000000 14 H 2.133115 1.125407 1.814303 0.000000 15 H 4.183881 2.205841 2.421060 2.891785 0.000000 16 H 2.919095 3.397276 3.935041 4.198450 4.283633 17 C 4.542275 3.716953 3.857908 4.806326 3.363909 18 H 4.373602 3.912637 3.950179 4.988619 4.090091 19 C 4.765736 3.329577 3.307547 4.406553 2.337355 20 H 4.822624 3.118610 2.752245 4.165689 2.202216 21 C 5.636537 4.159192 4.351045 5.092309 2.521868 22 C 5.308094 4.666890 5.045889 5.654862 4.012022 23 O 5.916339 4.882414 5.270202 5.798426 3.607402 24 O 6.408927 4.720885 4.878689 5.513028 2.683383 25 O 5.828033 5.566798 6.044384 6.490649 5.117582 16 17 18 19 20 16 H 0.000000 17 C 2.421143 0.000000 18 H 2.093893 1.089259 0.000000 19 C 3.397224 1.359477 2.219606 0.000000 20 H 3.980566 2.220291 2.751801 1.089900 0.000000 21 C 4.243924 2.305804 3.376491 1.492217 2.269730 22 C 2.908762 1.492039 2.268880 2.305963 3.377930 23 O 4.003634 2.355129 3.382657 2.354581 3.383002 24 O 5.359863 3.509380 4.564258 2.504255 2.933341 25 O 3.166386 2.506621 2.937725 3.510023 4.566881 21 22 23 24 25 21 C 0.000000 22 C 2.273455 0.000000 23 O 1.408905 1.411072 0.000000 24 O 1.218578 3.405073 2.240013 0.000000 25 O 3.402895 1.218403 2.238969 4.443653 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.138727 0.973542 1.283726 2 6 0 1.562389 1.342993 -0.044114 3 6 0 1.343869 -1.310191 0.249516 4 6 0 1.060210 -0.598829 1.471126 5 1 0 1.881611 1.307453 2.058676 6 1 0 0.145683 1.431435 1.538873 7 1 0 1.842007 -0.822398 2.248218 8 1 0 0.053334 -0.866267 1.894084 9 6 0 2.643016 0.631341 -0.676175 10 1 0 2.748872 0.898189 -1.757816 11 1 0 3.619578 0.861511 -0.166194 12 6 0 2.491922 -0.938922 -0.537033 13 1 0 2.471478 -1.406022 -1.554097 14 1 0 3.443536 -1.259906 -0.029154 15 1 0 0.682214 -2.116803 -0.086154 16 1 0 1.021872 2.123346 -0.591415 17 6 0 -0.774948 0.662443 -1.297912 18 1 0 -0.318195 1.354180 -2.004566 19 6 0 -0.746652 -0.696477 -1.271163 20 1 0 -0.252812 -1.396205 -1.945244 21 6 0 -1.645646 -1.150444 -0.170057 22 6 0 -1.681949 1.122435 -0.206153 23 8 0 -2.198930 -0.013733 0.451858 24 8 0 -1.973838 -2.235533 0.276937 25 8 0 -2.037834 2.207284 0.219234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1839977 0.7208199 0.5827311 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.2814689346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001869 -0.001227 -0.002217 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.580328525530E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000529139 -0.000155436 0.001006925 2 6 0.000599068 -0.000402902 -0.001565963 3 6 0.001092248 0.001472324 -0.001310658 4 6 -0.000074143 0.000047311 0.000108223 5 1 -0.000086873 0.000212303 0.000391851 6 1 0.000740181 0.000313207 0.000663832 7 1 0.000162588 -0.000026962 -0.000333846 8 1 -0.000202080 -0.000216994 0.002473001 9 6 0.000470051 -0.000492162 -0.000436838 10 1 -0.000005162 -0.000014883 -0.000042629 11 1 0.000038797 0.000121319 -0.000049440 12 6 0.000208641 -0.000574314 -0.000387306 13 1 -0.000005731 0.000001309 -0.000017734 14 1 0.000014053 -0.000101176 0.000025411 15 1 0.000504773 0.000149843 -0.000026420 16 1 -0.000211676 0.000744209 -0.000415739 17 6 -0.001371913 0.001099783 0.000684901 18 1 -0.000218209 0.000222572 -0.000030166 19 6 -0.001327446 -0.002123603 0.000392663 20 1 -0.000068218 -0.000394066 0.000085133 21 6 0.000185107 0.000457919 -0.000264354 22 6 0.000493615 0.000069781 0.000472748 23 8 0.000029283 -0.000496924 -0.000444375 24 8 -0.000032040 0.000490004 -0.000608173 25 8 -0.000405776 -0.000402462 -0.000371048 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473001 RMS 0.000651583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002437392 RMS 0.000450651 Search for a saddle point. Step number 31 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01341 -0.00008 0.00214 0.00757 0.00910 Eigenvalues --- 0.01267 0.01279 0.01853 0.02361 0.02532 Eigenvalues --- 0.02762 0.03029 0.03180 0.03627 0.03707 Eigenvalues --- 0.03757 0.03796 0.04081 0.04301 0.04448 Eigenvalues --- 0.04794 0.05213 0.05481 0.05904 0.06067 Eigenvalues --- 0.06427 0.06531 0.06960 0.07308 0.07498 Eigenvalues --- 0.07511 0.08962 0.09429 0.09660 0.10320 Eigenvalues --- 0.11971 0.12742 0.13586 0.14804 0.17063 Eigenvalues --- 0.18387 0.22612 0.26479 0.27421 0.28770 Eigenvalues --- 0.31411 0.31648 0.31859 0.31967 0.33396 Eigenvalues --- 0.33756 0.34785 0.35092 0.35409 0.35489 Eigenvalues --- 0.36126 0.37828 0.38813 0.38914 0.41803 Eigenvalues --- 0.43706 0.46697 0.47426 0.54827 0.59187 Eigenvalues --- 0.67786 1.12274 1.20114 1.43716 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D24 D23 1 -0.50695 -0.44110 -0.17837 -0.17714 -0.17611 D5 D42 D40 A12 D51 1 0.17262 -0.16969 -0.16650 0.15272 0.14914 RFO step: Lambda0=6.304672636D-05 Lambda=-3.18338086D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07672911 RMS(Int)= 0.00345847 Iteration 2 RMS(Cart)= 0.00431973 RMS(Int)= 0.00097859 Iteration 3 RMS(Cart)= 0.00000773 RMS(Int)= 0.00097856 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72484 -0.00096 0.00000 -0.00073 -0.00083 2.72401 R2 2.99606 0.00008 0.00000 -0.01143 -0.01195 2.98411 R3 2.12451 0.00000 0.00000 0.00094 0.00094 2.12545 R4 2.12197 -0.00080 0.00000 -0.00308 -0.00308 2.11890 R5 2.72127 -0.00081 0.00000 0.00035 0.00061 2.72189 R6 2.07065 -0.00029 0.00000 -0.00058 -0.00058 2.07007 R7 5.17464 0.00059 0.00000 -0.00637 -0.00565 5.16899 R8 2.72463 -0.00118 0.00000 0.00406 0.00367 2.72831 R9 2.72181 -0.00039 0.00000 0.00269 0.00266 2.72447 R10 2.07103 -0.00016 0.00000 0.00025 0.00025 2.07128 R11 5.02091 0.00183 0.00000 -0.10807 -0.10866 4.91225 R12 2.12547 0.00001 0.00000 0.00056 0.00056 2.12603 R13 2.12476 -0.00244 0.00000 -0.01784 -0.01784 2.10692 R14 2.11477 -0.00001 0.00000 -0.00158 -0.00158 2.11319 R15 2.12687 -0.00002 0.00000 0.00059 0.00059 2.12746 R16 2.99265 -0.00037 0.00000 -0.00220 -0.00193 2.99071 R17 2.11533 0.00000 0.00000 0.00222 0.00222 2.11754 R18 2.12671 0.00000 0.00000 -0.00006 -0.00006 2.12665 R19 2.05840 -0.00008 0.00000 -0.00101 -0.00101 2.05739 R20 2.56904 -0.00074 0.00000 0.00053 0.00030 2.56934 R21 2.81955 0.00021 0.00000 0.00306 0.00290 2.82245 R22 2.05961 -0.00015 0.00000 -0.00074 -0.00074 2.05887 R23 2.81988 0.00134 0.00000 0.00334 0.00322 2.82310 R24 2.66244 0.00034 0.00000 -0.00201 -0.00163 2.66081 R25 2.30278 0.00066 0.00000 0.00087 0.00087 2.30365 R26 2.66654 -0.00020 0.00000 0.00216 0.00251 2.66905 R27 2.30245 0.00040 0.00000 0.00023 0.00023 2.30268 A1 1.95790 0.00014 0.00000 -0.00388 -0.00671 1.95119 A2 1.94391 -0.00013 0.00000 0.00244 0.00336 1.94728 A3 1.94400 0.00026 0.00000 0.00037 0.00100 1.94501 A4 1.81915 0.00012 0.00000 0.00440 0.00539 1.82454 A5 1.91109 -0.00039 0.00000 0.00432 0.00516 1.91625 A6 1.88245 -0.00002 0.00000 -0.00755 -0.00798 1.87446 A7 2.09215 -0.00083 0.00000 -0.00522 -0.00642 2.08573 A8 2.09151 0.00095 0.00000 0.00279 0.00306 2.09456 A9 1.67818 0.00141 0.00000 0.00400 0.00470 1.68288 A10 2.09773 -0.00012 0.00000 0.00304 0.00390 2.10163 A11 1.89309 -0.00056 0.00000 -0.00894 -0.00981 1.88328 A12 1.07837 -0.00043 0.00000 0.01660 0.01672 1.09510 A13 2.08556 -0.00084 0.00000 -0.00225 -0.00262 2.08294 A14 2.09886 0.00069 0.00000 -0.01455 -0.01808 2.08078 A15 1.78869 0.00108 0.00000 0.06478 0.06580 1.85449 A16 2.09865 0.00015 0.00000 0.01764 0.02011 2.11877 A17 1.82871 -0.00085 0.00000 -0.06782 -0.06890 1.75981 A18 1.06978 0.00035 0.00000 0.05293 0.05526 1.12503 A19 1.95997 0.00026 0.00000 0.00490 0.00147 1.96143 A20 1.81767 0.00017 0.00000 0.00385 0.00526 1.82293 A21 1.90150 -0.00007 0.00000 0.00118 0.00189 1.90339 A22 1.92897 0.00002 0.00000 -0.00210 -0.00152 1.92745 A23 1.95794 -0.00031 0.00000 -0.01844 -0.01721 1.94073 A24 1.89154 -0.00005 0.00000 0.01275 0.01219 1.90373 A25 1.95776 -0.00018 0.00000 0.01017 0.01149 1.96925 A26 1.92962 0.00004 0.00000 -0.00738 -0.00639 1.92322 A27 1.96044 0.00028 0.00000 -0.00859 -0.01298 1.94746 A28 1.88296 0.00008 0.00000 0.00457 0.00394 1.88690 A29 1.90751 -0.00012 0.00000 -0.00419 -0.00228 1.90522 A30 1.81909 -0.00010 0.00000 0.00543 0.00629 1.82538 A31 1.96018 0.00016 0.00000 0.00596 0.00092 1.96110 A32 1.95418 0.00001 0.00000 -0.01206 -0.01061 1.94357 A33 1.93267 -0.00005 0.00000 0.00557 0.00682 1.93949 A34 1.91311 -0.00011 0.00000 0.00911 0.01101 1.92413 A35 1.81500 -0.00005 0.00000 -0.00309 -0.00177 1.81323 A36 1.88227 0.00004 0.00000 -0.00506 -0.00581 1.87646 A37 1.35031 0.00008 0.00000 0.00023 0.00033 1.35064 A38 1.79431 -0.00004 0.00000 -0.00458 -0.00525 1.78906 A39 1.67823 0.00004 0.00000 0.00667 0.00723 1.68546 A40 2.26377 0.00021 0.00000 0.00365 0.00308 2.26685 A41 2.13391 -0.00033 0.00000 0.00445 0.00475 2.13866 A42 1.88223 0.00011 0.00000 -0.00814 -0.00786 1.87438 A43 1.83229 0.00016 0.00000 0.01510 0.01384 1.84613 A44 1.41940 -0.00019 0.00000 -0.02348 -0.02286 1.39653 A45 1.55221 0.00034 0.00000 0.01940 0.01961 1.57183 A46 2.26401 0.00000 0.00000 -0.01170 -0.01229 2.25171 A47 1.88187 -0.00010 0.00000 0.00850 0.00866 1.89053 A48 2.13417 0.00009 0.00000 0.00267 0.00309 2.13726 A49 1.89321 -0.00016 0.00000 -0.00564 -0.00596 1.88726 A50 2.35157 0.00040 0.00000 0.00995 0.01010 2.36166 A51 2.03839 -0.00024 0.00000 -0.00428 -0.00413 2.03426 A52 1.89199 0.00036 0.00000 0.00330 0.00294 1.89492 A53 2.35680 -0.00028 0.00000 0.00183 0.00201 2.35881 A54 2.03431 -0.00008 0.00000 -0.00522 -0.00505 2.02927 A55 1.87539 -0.00022 0.00000 0.00204 0.00224 1.87763 D1 -0.74715 -0.00040 0.00000 0.05858 0.05881 -0.68833 D2 2.33028 -0.00028 0.00000 0.06963 0.06937 2.39966 D3 1.26737 -0.00044 0.00000 0.04839 0.04760 1.31497 D4 1.28443 -0.00025 0.00000 0.06320 0.06345 1.34788 D5 -1.92132 -0.00013 0.00000 0.07425 0.07401 -1.84732 D6 -2.98424 -0.00029 0.00000 0.05301 0.05224 -2.93200 D7 -2.89636 -0.00019 0.00000 0.05551 0.05626 -2.84010 D8 0.18107 -0.00007 0.00000 0.06656 0.06682 0.24789 D9 -0.88185 -0.00023 0.00000 0.04532 0.04505 -0.83680 D10 -0.06664 -0.00005 0.00000 -0.12749 -0.12707 -0.19372 D11 2.02094 0.00022 0.00000 -0.12508 -0.12488 1.89606 D12 -2.24665 0.00022 0.00000 -0.10803 -0.10734 -2.35399 D13 -2.17203 -0.00004 0.00000 -0.13109 -0.13086 -2.30289 D14 -0.08445 0.00023 0.00000 -0.12868 -0.12867 -0.21312 D15 1.93115 0.00022 0.00000 -0.11162 -0.11113 1.82002 D16 2.10099 0.00010 0.00000 -0.12658 -0.12675 1.97424 D17 -2.09461 0.00037 0.00000 -0.12417 -0.12455 -2.21916 D18 -0.07902 0.00037 0.00000 -0.10711 -0.10701 -0.18603 D19 2.96830 0.00040 0.00000 0.09290 0.09212 3.06041 D20 -1.21235 0.00041 0.00000 0.10048 0.10045 -1.11190 D21 0.81153 0.00048 0.00000 0.09722 0.09633 0.90787 D22 -0.10890 0.00024 0.00000 0.08183 0.08155 -0.02735 D23 1.99363 0.00024 0.00000 0.08940 0.08988 2.08351 D24 -2.26567 0.00031 0.00000 0.08614 0.08576 -2.17990 D25 1.06955 -0.00055 0.00000 0.09710 0.09659 1.16614 D26 -3.11110 -0.00054 0.00000 0.10468 0.10493 -3.00617 D27 -1.08722 -0.00047 0.00000 0.10142 0.10081 -0.98641 D28 2.77810 0.00060 0.00000 0.03791 0.03808 2.81618 D29 -1.26500 0.00083 0.00000 0.04219 0.04185 -1.22315 D30 0.65333 0.00095 0.00000 0.03467 0.03462 0.68795 D31 -1.33491 0.00015 0.00000 0.03080 0.02967 -1.30524 D32 0.90518 0.00038 0.00000 0.03508 0.03345 0.93863 D33 2.82351 0.00051 0.00000 0.02755 0.02622 2.84973 D34 0.67210 0.00022 0.00000 0.04014 0.04021 0.71231 D35 2.91219 0.00045 0.00000 0.04442 0.04398 2.95617 D36 -1.45266 0.00057 0.00000 0.03689 0.03675 -1.41592 D37 0.82499 0.00031 0.00000 0.05144 0.05108 0.87607 D38 -1.19643 -0.00008 0.00000 0.04498 0.04461 -1.15182 D39 2.97360 0.00018 0.00000 0.04276 0.04181 3.01541 D40 -2.29995 0.00005 0.00000 -0.00631 -0.00532 -2.30526 D41 1.96182 -0.00034 0.00000 -0.01276 -0.01179 1.95003 D42 -0.15133 -0.00008 0.00000 -0.01498 -0.01459 -0.16593 D43 -1.18517 0.00102 0.00000 0.09063 0.09153 -1.09364 D44 3.07660 0.00063 0.00000 0.08417 0.08506 -3.12153 D45 0.96344 0.00088 0.00000 0.08195 0.08226 1.04570 D46 -0.76141 -0.00025 0.00000 0.10632 0.10657 -0.65483 D47 -2.92265 -0.00024 0.00000 0.09896 0.09945 -2.82320 D48 1.25918 -0.00025 0.00000 0.10971 0.10931 1.36849 D49 2.36353 0.00001 0.00000 0.16375 0.16386 2.52740 D50 0.20228 0.00003 0.00000 0.15639 0.15674 0.35903 D51 -1.89907 0.00001 0.00000 0.16713 0.16660 -1.73247 D52 1.22752 0.00004 0.00000 0.13741 0.13788 1.36540 D53 -0.93373 0.00006 0.00000 0.13005 0.13076 -0.80297 D54 -3.03508 0.00004 0.00000 0.14080 0.14062 -2.89446 D55 0.96573 -0.00055 0.00000 0.00734 0.00636 0.97209 D56 -3.06727 -0.00059 0.00000 -0.00966 -0.01132 -3.07858 D57 -0.92229 -0.00055 0.00000 -0.00786 -0.00944 -0.93173 D58 -1.22368 0.00027 0.00000 0.00987 0.01178 -1.21189 D59 1.02651 0.00022 0.00000 -0.00713 -0.00590 1.02062 D60 -3.11170 0.00027 0.00000 -0.00533 -0.00402 -3.11571 D61 3.02257 -0.00032 0.00000 -0.04386 -0.04156 2.98101 D62 -1.01043 -0.00036 0.00000 -0.06086 -0.05924 -1.06967 D63 1.13455 -0.00031 0.00000 -0.05906 -0.05736 1.07718 D64 -0.05187 -0.00015 0.00000 -0.16497 -0.16473 -0.21661 D65 2.13208 -0.00011 0.00000 -0.16950 -0.16958 1.96249 D66 -2.14237 -0.00014 0.00000 -0.17287 -0.17231 -2.31468 D67 -2.23645 -0.00004 0.00000 -0.16887 -0.16865 -2.40510 D68 -0.05250 0.00000 0.00000 -0.17340 -0.17350 -0.22600 D69 1.95624 -0.00003 0.00000 -0.17677 -0.17622 1.78001 D70 2.03761 -0.00002 0.00000 -0.17501 -0.17535 1.86226 D71 -2.06163 0.00002 0.00000 -0.17953 -0.18020 -2.24182 D72 -0.05289 -0.00001 0.00000 -0.18290 -0.18292 -0.23581 D73 0.13379 -0.00020 0.00000 -0.03360 -0.03338 0.10042 D74 -1.45635 -0.00007 0.00000 -0.01166 -0.01103 -1.46738 D75 1.77048 0.00020 0.00000 -0.00487 -0.00446 1.76602 D76 1.60162 -0.00010 0.00000 -0.03649 -0.03679 1.56483 D77 0.01148 0.00002 0.00000 -0.01455 -0.01444 -0.00297 D78 -3.04488 0.00029 0.00000 -0.00776 -0.00787 -3.05275 D79 -1.62683 -0.00026 0.00000 -0.03679 -0.03705 -1.66387 D80 3.06621 -0.00014 0.00000 -0.01485 -0.01470 3.05151 D81 0.00985 0.00013 0.00000 -0.00806 -0.00813 0.00173 D82 -1.85605 -0.00013 0.00000 0.00945 0.00989 -1.84616 D83 1.27071 0.00027 0.00000 0.00207 0.00244 1.27315 D84 3.04960 -0.00025 0.00000 0.00509 0.00502 3.05462 D85 -0.10682 0.00015 0.00000 -0.00229 -0.00243 -0.10925 D86 -0.01298 -0.00013 0.00000 0.00534 0.00529 -0.00769 D87 3.11378 0.00027 0.00000 -0.00204 -0.00216 3.11162 D88 1.83604 0.00018 0.00000 0.03110 0.03035 1.86639 D89 -1.29905 -0.00003 0.00000 0.02290 0.02224 -1.27681 D90 -0.00362 -0.00009 0.00000 0.00824 0.00840 0.00479 D91 -3.13871 -0.00030 0.00000 0.00004 0.00029 -3.13842 D92 -3.06768 0.00016 0.00000 0.01530 0.01539 -3.05228 D93 0.08042 -0.00005 0.00000 0.00710 0.00728 0.08770 D94 -0.00458 0.00001 0.00000 -0.00479 -0.00494 -0.00952 D95 3.13184 0.00018 0.00000 0.00179 0.00150 3.13334 D96 0.01049 0.00007 0.00000 0.00000 0.00012 0.01061 D97 -3.11939 -0.00025 0.00000 0.00578 0.00593 -3.11346 Item Value Threshold Converged? Maximum Force 0.002437 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.400741 0.001800 NO RMS Displacement 0.076990 0.001200 NO Predicted change in Energy=-2.525536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.525706 -0.865941 -0.710472 2 6 0 1.487654 -1.334991 0.172879 3 6 0 1.511254 1.333024 -0.039847 4 6 0 2.627376 0.709905 -0.710986 5 1 0 3.541620 -1.214304 -0.376398 6 1 0 2.371585 -1.236813 -1.757348 7 1 0 3.586299 0.929464 -0.165107 8 1 0 2.716546 1.068587 -1.762876 9 6 0 1.289571 -0.684900 1.442833 10 1 0 0.405754 -1.082620 2.000664 11 1 0 2.200285 -0.814346 2.091893 12 6 0 1.137439 0.881678 1.277396 13 1 0 0.094771 1.199557 1.537093 14 1 0 1.825468 1.304208 2.061334 15 1 0 0.990059 2.164695 -0.527753 16 1 0 0.823900 -2.146736 -0.144102 17 6 0 -0.614677 -0.673733 -1.447270 18 1 0 -1.059130 -1.395030 -0.763522 19 6 0 -0.608354 0.684996 -1.397960 20 1 0 -1.054352 1.346452 -0.655944 21 6 0 0.032976 1.197185 -2.646220 22 6 0 0.027776 -1.076815 -2.733950 23 8 0 0.399008 0.090846 -3.436543 24 8 0 0.289825 2.299381 -3.099258 25 8 0 0.302403 -2.137412 -3.267356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441482 0.000000 3 C 2.512827 2.676586 0.000000 4 C 1.579122 2.502355 1.443757 0.000000 5 H 1.124742 2.129565 3.274834 2.156472 0.000000 6 H 1.121271 2.125265 3.208434 2.224863 1.810114 7 H 2.155402 3.105850 2.117632 1.125044 2.154619 8 H 2.210514 3.321823 2.119313 1.114933 2.795471 9 C 2.489484 1.440360 2.513861 2.893811 2.943059 10 H 3.448392 2.138924 3.349799 3.937232 3.937184 11 H 2.821668 2.112233 3.103268 3.218987 2.837535 12 C 2.988825 2.501245 1.441728 2.490598 3.592807 13 H 3.902214 3.197676 2.123905 3.421652 4.622655 14 H 3.589260 3.262783 2.124740 2.946525 3.902642 15 H 3.402404 3.603649 1.096072 2.197907 4.236863 16 H 2.203941 1.095435 3.548529 3.425534 2.882602 17 C 3.231381 2.735314 3.244610 3.601038 4.325944 18 H 3.624059 2.714141 3.817442 4.245449 4.620545 19 C 3.563759 3.307738 2.599451 3.307944 4.676881 20 H 4.208856 3.786671 2.638576 3.736755 5.268641 21 C 3.770585 4.058981 2.999490 3.273145 4.824724 22 C 3.221581 3.263059 3.907202 3.747355 4.233681 23 O 3.587443 4.030644 3.783866 3.574565 4.576453 24 O 4.552442 5.034912 3.433036 3.700597 5.507642 25 O 3.619029 3.726113 4.891019 4.477470 4.438727 6 7 8 9 10 6 H 0.000000 7 H 2.950172 0.000000 8 H 2.331072 1.824470 0.000000 9 C 3.422940 3.235213 3.922696 0.000000 10 H 4.243928 4.342224 4.912401 1.118253 0.000000 11 H 3.876142 3.171113 4.321019 1.125804 1.816765 12 C 3.901384 2.842536 3.431001 1.582618 2.217419 13 H 4.687550 3.893739 4.216711 2.233296 2.349456 14 H 4.619239 2.863215 3.933716 2.150879 2.777808 15 H 3.871792 2.897891 2.389087 3.477515 4.156845 16 H 2.413680 4.134525 4.067043 2.207301 2.430475 17 C 3.054664 4.675723 3.772577 3.461067 3.618939 18 H 3.575267 5.228899 4.617775 3.299801 3.143917 19 C 3.564064 4.378904 3.366788 3.680874 3.962768 20 H 4.429830 4.685129 3.939819 3.745027 3.884568 21 C 3.490492 4.342085 2.828141 4.673503 5.189413 22 C 2.544168 4.825681 3.574244 4.380781 4.749681 23 O 2.910917 4.643748 3.021278 5.020278 5.562400 24 O 4.317305 4.620893 3.031459 5.525940 6.120505 25 O 2.715275 5.460187 4.286021 5.026945 5.373575 11 12 13 14 15 11 H 0.000000 12 C 2.160912 0.000000 13 H 2.965939 1.120556 0.000000 14 H 2.151672 1.125377 1.811378 0.000000 15 H 4.147514 2.219554 2.448800 2.853370 0.000000 16 H 2.944380 3.360098 3.815196 4.216172 4.331655 17 C 4.524319 3.593469 3.594295 4.709232 3.387825 18 H 4.371999 3.764793 3.654614 4.856605 4.114171 19 C 4.723934 3.200626 3.061648 4.274766 2.345568 20 H 4.776224 2.959352 2.480216 3.959639 2.205803 21 C 5.585087 4.088294 4.183770 5.038407 2.517933 22 C 5.298816 4.599777 4.840265 5.647630 4.037410 23 O 5.884520 4.836519 5.104787 5.808071 3.620946 24 O 6.347692 4.677973 4.769005 5.475425 2.668540 25 O 5.837295 5.519689 5.853307 6.523758 5.146496 16 17 18 19 20 16 H 0.000000 17 C 2.436697 0.000000 18 H 2.120034 1.088724 0.000000 19 C 3.412069 1.359638 2.220861 0.000000 20 H 3.999022 2.213743 2.743597 1.089507 0.000000 21 C 4.250643 2.314578 3.384794 1.493919 2.272831 22 C 2.913049 1.493576 2.272711 2.300764 3.370658 23 O 4.003433 2.359946 3.388072 2.350237 3.379428 24 O 5.365272 3.519460 4.574278 2.511450 2.946976 25 O 3.166506 2.509205 2.945181 3.505725 4.560435 21 22 23 24 25 21 C 0.000000 22 C 2.275698 0.000000 23 O 1.408040 1.412403 0.000000 24 O 1.219037 3.405998 2.236808 0.000000 25 O 3.402637 1.218527 2.236758 4.439994 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.133759 0.935692 1.321309 2 6 0 1.556339 1.349435 0.006731 3 6 0 1.334899 -1.310061 0.212059 4 6 0 1.152192 -0.635772 1.475541 5 1 0 1.836983 1.305778 2.117271 6 1 0 0.112871 1.329314 1.566458 7 1 0 2.021776 -0.840488 2.159382 8 1 0 0.210828 -0.963590 1.974985 9 6 0 2.644251 0.660216 -0.638298 10 1 0 2.824683 1.015994 -1.682977 11 1 0 3.595025 0.800023 -0.051854 12 6 0 2.413031 -0.905327 -0.655352 13 1 0 2.248049 -1.261495 -1.704910 14 1 0 3.395687 -1.327384 -0.305025 15 1 0 0.673583 -2.143961 -0.049939 16 1 0 1.019055 2.148758 -0.515175 17 6 0 -0.755574 0.667779 -1.286461 18 1 0 -0.285936 1.356880 -1.986390 19 6 0 -0.725006 -0.690960 -1.247615 20 1 0 -0.219862 -1.385080 -1.918474 21 6 0 -1.637442 -1.150189 -0.157493 22 6 0 -1.691335 1.124130 -0.215544 23 8 0 -2.212216 -0.012697 0.441107 24 8 0 -1.971064 -2.231688 0.295395 25 8 0 -2.064648 2.206335 0.201921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1822522 0.7210949 0.5842594 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.3450394840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.007442 -0.003392 -0.001142 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.570375442709E-02 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000966805 0.001277579 0.000078848 2 6 -0.002179041 -0.002896930 -0.000893706 3 6 0.002433017 0.002273309 -0.001564392 4 6 -0.001094078 -0.000965722 0.003604525 5 1 -0.000103174 0.000321539 0.000702971 6 1 0.000164416 -0.000475798 -0.000621361 7 1 0.000200049 0.000170454 -0.000490095 8 1 0.001857225 0.000904611 -0.003306610 9 6 0.000434649 0.002132151 -0.000449563 10 1 -0.000181487 0.000072374 -0.000412184 11 1 -0.000195229 0.000126007 0.000173319 12 6 -0.001164184 -0.001475263 0.000717175 13 1 0.000102233 -0.000199398 0.000328032 14 1 0.000305117 -0.000283904 -0.000141744 15 1 -0.000886625 -0.000087130 0.001266927 16 1 -0.000230228 0.000417523 -0.000535208 17 6 0.001789699 0.000043264 -0.002880270 18 1 -0.000383385 0.000182033 -0.000345088 19 6 0.000173084 0.001947157 0.002534528 20 1 -0.000429302 0.000478700 -0.000024083 21 6 -0.001614537 -0.001820524 0.000086625 22 6 0.001147342 0.000234383 0.001396989 23 8 -0.000020319 -0.001781426 -0.000022561 24 8 -0.000372466 0.000127568 0.000926635 25 8 -0.000719580 -0.000722555 -0.000129707 ------------------------------------------------------------------- Cartesian Forces: Max 0.003604525 RMS 0.001218866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003559196 RMS 0.000629069 Search for a saddle point. Step number 32 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01357 0.00024 0.00219 0.00764 0.00907 Eigenvalues --- 0.01264 0.01282 0.01851 0.02367 0.02531 Eigenvalues --- 0.02761 0.03021 0.03183 0.03626 0.03709 Eigenvalues --- 0.03753 0.03794 0.04078 0.04306 0.04437 Eigenvalues --- 0.04795 0.05206 0.05481 0.05903 0.06063 Eigenvalues --- 0.06418 0.06525 0.06953 0.07296 0.07498 Eigenvalues --- 0.07510 0.08949 0.09413 0.09652 0.10308 Eigenvalues --- 0.11872 0.12727 0.13522 0.14654 0.17062 Eigenvalues --- 0.18376 0.22559 0.26459 0.27387 0.28745 Eigenvalues --- 0.31422 0.31644 0.31845 0.31966 0.33389 Eigenvalues --- 0.33746 0.34784 0.35086 0.35401 0.35484 Eigenvalues --- 0.36117 0.37825 0.38805 0.38912 0.41755 Eigenvalues --- 0.43664 0.46560 0.47380 0.54688 0.59101 Eigenvalues --- 0.67793 1.12223 1.20114 1.43532 Eigenvectors required to have negative eigenvalues: R11 R7 D5 D41 D24 1 -0.51205 -0.43964 0.17625 -0.17518 -0.17084 D23 D42 D40 D51 A12 1 -0.16998 -0.16658 -0.16205 0.15813 0.15322 RFO step: Lambda0=2.908596576D-05 Lambda=-5.47199529D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01310035 RMS(Int)= 0.00015487 Iteration 2 RMS(Cart)= 0.00015045 RMS(Int)= 0.00008341 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72401 0.00129 0.00000 0.00384 0.00385 2.72786 R2 2.98411 0.00068 0.00000 0.00523 0.00528 2.98939 R3 2.12545 0.00002 0.00000 -0.00006 -0.00006 2.12540 R4 2.11890 0.00071 0.00000 0.00257 0.00257 2.12147 R5 2.72189 0.00031 0.00000 0.00075 0.00066 2.72255 R6 2.07007 -0.00002 0.00000 -0.00097 -0.00097 2.06911 R7 5.16899 -0.00127 0.00000 -0.00969 -0.00968 5.15931 R8 2.72831 0.00096 0.00000 -0.00404 -0.00404 2.72427 R9 2.72447 0.00078 0.00000 0.00277 0.00282 2.72729 R10 2.07128 -0.00021 0.00000 -0.00035 -0.00035 2.07093 R11 4.91225 0.00093 0.00000 0.02272 0.02273 4.93498 R12 2.12603 -0.00003 0.00000 0.00082 0.00082 2.12684 R13 2.10692 0.00356 0.00000 0.01496 0.01496 2.12188 R14 2.11319 -0.00009 0.00000 0.00056 0.00056 2.11376 R15 2.12746 -0.00007 0.00000 -0.00008 -0.00008 2.12738 R16 2.99071 -0.00141 0.00000 -0.00517 -0.00521 2.98551 R17 2.11754 -0.00008 0.00000 -0.00039 -0.00039 2.11715 R18 2.12665 -0.00002 0.00000 -0.00014 -0.00014 2.12652 R19 2.05739 -0.00018 0.00000 0.00071 0.00071 2.05810 R20 2.56934 0.00082 0.00000 0.00089 0.00091 2.57026 R21 2.82245 -0.00141 0.00000 -0.00628 -0.00626 2.81618 R22 2.05887 0.00045 0.00000 0.00043 0.00043 2.05930 R23 2.82310 -0.00178 0.00000 -0.00246 -0.00247 2.82063 R24 2.66081 0.00133 0.00000 0.00138 0.00136 2.66217 R25 2.30365 -0.00031 0.00000 -0.00031 -0.00031 2.30333 R26 2.66905 -0.00115 0.00000 -0.00171 -0.00171 2.66734 R27 2.30268 0.00052 0.00000 0.00036 0.00036 2.30304 A1 1.95119 0.00044 0.00000 0.00507 0.00512 1.95631 A2 1.94728 -0.00030 0.00000 -0.00333 -0.00331 1.94396 A3 1.94501 -0.00010 0.00000 -0.00337 -0.00344 1.94157 A4 1.82454 -0.00017 0.00000 -0.00619 -0.00618 1.81836 A5 1.91625 -0.00009 0.00000 0.00513 0.00509 1.92133 A6 1.87446 0.00020 0.00000 0.00261 0.00262 1.87709 A7 2.08573 -0.00110 0.00000 -0.00740 -0.00742 2.07831 A8 2.09456 0.00087 0.00000 0.00466 0.00467 2.09924 A9 1.68288 0.00130 0.00000 0.00391 0.00394 1.68682 A10 2.10163 0.00022 0.00000 0.00281 0.00281 2.10445 A11 1.88328 -0.00068 0.00000 0.00269 0.00268 1.88596 A12 1.09510 -0.00033 0.00000 -0.00261 -0.00260 1.09249 A13 2.08294 -0.00018 0.00000 0.00347 0.00338 2.08632 A14 2.08078 0.00092 0.00000 0.01814 0.01773 2.09851 A15 1.85449 0.00097 0.00000 -0.00721 -0.00710 1.84739 A16 2.11877 -0.00073 0.00000 -0.02027 -0.02041 2.09835 A17 1.75981 -0.00139 0.00000 -0.00345 -0.00351 1.75629 A18 1.12503 0.00044 0.00000 -0.02439 -0.02432 1.10071 A19 1.96143 -0.00040 0.00000 -0.00319 -0.00323 1.95821 A20 1.82293 0.00042 0.00000 -0.00394 -0.00386 1.81907 A21 1.90339 -0.00050 0.00000 0.00063 0.00048 1.90387 A22 1.92745 -0.00019 0.00000 -0.00304 -0.00307 1.92438 A23 1.94073 0.00121 0.00000 0.01913 0.01915 1.95988 A24 1.90373 -0.00062 0.00000 -0.01150 -0.01150 1.89223 A25 1.96925 -0.00055 0.00000 -0.00453 -0.00448 1.96476 A26 1.92322 0.00009 0.00000 0.00089 0.00085 1.92407 A27 1.94746 0.00094 0.00000 0.00586 0.00586 1.95331 A28 1.88690 0.00020 0.00000 0.00054 0.00054 1.88743 A29 1.90522 -0.00026 0.00000 -0.00209 -0.00208 1.90314 A30 1.82538 -0.00044 0.00000 -0.00051 -0.00052 1.82486 A31 1.96110 0.00003 0.00000 -0.00127 -0.00119 1.95992 A32 1.94357 0.00037 0.00000 0.00246 0.00239 1.94596 A33 1.93949 -0.00015 0.00000 -0.00064 -0.00062 1.93887 A34 1.92413 -0.00038 0.00000 -0.00320 -0.00315 1.92098 A35 1.81323 0.00004 0.00000 0.00164 0.00154 1.81477 A36 1.87646 0.00006 0.00000 0.00097 0.00098 1.87745 A37 1.35064 0.00010 0.00000 0.00697 0.00695 1.35759 A38 1.78906 -0.00028 0.00000 -0.00559 -0.00558 1.78348 A39 1.68546 -0.00018 0.00000 -0.01603 -0.01595 1.66951 A40 2.26685 -0.00039 0.00000 -0.00864 -0.00867 2.25818 A41 2.13866 -0.00083 0.00000 -0.00084 -0.00084 2.13782 A42 1.87438 0.00123 0.00000 0.01046 0.01041 1.88479 A43 1.84613 0.00042 0.00000 0.00759 0.00754 1.85367 A44 1.39653 0.00000 0.00000 0.00884 0.00879 1.40533 A45 1.57183 0.00035 0.00000 -0.00046 -0.00043 1.57140 A46 2.25171 0.00062 0.00000 0.00844 0.00830 2.26001 A47 1.89053 -0.00130 0.00000 -0.01122 -0.01120 1.87933 A48 2.13726 0.00062 0.00000 0.00128 0.00124 2.13850 A49 1.88726 0.00069 0.00000 0.00671 0.00669 1.89395 A50 2.36166 -0.00144 0.00000 -0.00969 -0.00969 2.35197 A51 2.03426 0.00076 0.00000 0.00299 0.00299 2.03726 A52 1.89492 -0.00031 0.00000 -0.00373 -0.00372 1.89120 A53 2.35881 -0.00046 0.00000 -0.00097 -0.00100 2.35781 A54 2.02927 0.00077 0.00000 0.00490 0.00487 2.03414 A55 1.87763 -0.00031 0.00000 -0.00219 -0.00221 1.87542 D1 -0.68833 0.00008 0.00000 0.00159 0.00154 -0.68679 D2 2.39966 -0.00006 0.00000 0.00308 0.00304 2.40270 D3 1.31497 -0.00030 0.00000 0.00464 0.00456 1.31953 D4 1.34788 -0.00004 0.00000 -0.00507 -0.00506 1.34281 D5 -1.84732 -0.00018 0.00000 -0.00358 -0.00357 -1.85089 D6 -2.93200 -0.00042 0.00000 -0.00203 -0.00205 -2.93405 D7 -2.84010 -0.00006 0.00000 -0.00632 -0.00632 -2.84642 D8 0.24789 -0.00020 0.00000 -0.00483 -0.00482 0.24307 D9 -0.83680 -0.00043 0.00000 -0.00328 -0.00330 -0.84010 D10 -0.19372 0.00037 0.00000 0.00449 0.00451 -0.18921 D11 1.89606 0.00019 0.00000 -0.00331 -0.00326 1.89280 D12 -2.35399 -0.00054 0.00000 -0.01831 -0.01825 -2.37223 D13 -2.30289 0.00060 0.00000 0.00961 0.00958 -2.29331 D14 -0.21312 0.00041 0.00000 0.00181 0.00182 -0.21130 D15 1.82002 -0.00031 0.00000 -0.01320 -0.01317 1.80685 D16 1.97424 0.00049 0.00000 0.00747 0.00746 1.98171 D17 -2.21916 0.00031 0.00000 -0.00033 -0.00030 -2.21947 D18 -0.18603 -0.00042 0.00000 -0.01533 -0.01529 -0.20132 D19 3.06041 0.00008 0.00000 -0.00353 -0.00353 3.05689 D20 -1.11190 0.00003 0.00000 -0.00529 -0.00529 -1.11719 D21 0.90787 0.00011 0.00000 -0.00185 -0.00188 0.90599 D22 -0.02735 0.00020 0.00000 -0.00509 -0.00509 -0.03244 D23 2.08351 0.00015 0.00000 -0.00685 -0.00685 2.07667 D24 -2.17990 0.00024 0.00000 -0.00341 -0.00343 -2.18334 D25 1.16614 -0.00050 0.00000 -0.00645 -0.00644 1.15970 D26 -3.00617 -0.00055 0.00000 -0.00821 -0.00821 -3.01438 D27 -0.98641 -0.00046 0.00000 -0.00477 -0.00479 -0.99120 D28 2.81618 0.00058 0.00000 0.01766 0.01766 2.83383 D29 -1.22315 0.00022 0.00000 0.01011 0.01007 -1.21308 D30 0.68795 0.00140 0.00000 0.01548 0.01553 0.70348 D31 -1.30524 -0.00027 0.00000 0.01223 0.01221 -1.29302 D32 0.93863 -0.00063 0.00000 0.00467 0.00462 0.94325 D33 2.84973 0.00054 0.00000 0.01004 0.01008 2.85981 D34 0.71231 0.00023 0.00000 0.01399 0.01399 0.72629 D35 2.95617 -0.00013 0.00000 0.00643 0.00640 2.96257 D36 -1.41592 0.00104 0.00000 0.01180 0.01186 -1.40406 D37 0.87607 -0.00012 0.00000 -0.00416 -0.00419 0.87188 D38 -1.15182 -0.00028 0.00000 0.00466 0.00453 -1.14729 D39 3.01541 -0.00018 0.00000 0.00845 0.00835 3.02376 D40 -2.30526 -0.00004 0.00000 0.03334 0.03375 -2.27152 D41 1.95003 -0.00019 0.00000 0.04216 0.04247 1.99250 D42 -0.16593 -0.00009 0.00000 0.04594 0.04629 -0.11964 D43 -1.09364 0.00104 0.00000 0.00360 0.00362 -1.09002 D44 -3.12153 0.00088 0.00000 0.01242 0.01234 -3.10919 D45 1.04570 0.00098 0.00000 0.01621 0.01616 1.06185 D46 -0.65483 -0.00024 0.00000 0.00128 0.00124 -0.65360 D47 -2.82320 -0.00005 0.00000 0.00457 0.00445 -2.81875 D48 1.36849 -0.00027 0.00000 0.00213 0.00202 1.37051 D49 2.52740 -0.00037 0.00000 -0.03797 -0.03760 2.48980 D50 0.35903 -0.00017 0.00000 -0.03468 -0.03438 0.32464 D51 -1.73247 -0.00039 0.00000 -0.03713 -0.03682 -1.76928 D52 1.36540 -0.00012 0.00000 -0.00848 -0.00849 1.35692 D53 -0.80297 0.00008 0.00000 -0.00519 -0.00527 -0.80824 D54 -2.89446 -0.00014 0.00000 -0.00764 -0.00771 -2.90217 D55 0.97209 -0.00084 0.00000 0.00842 0.00838 0.98047 D56 -3.07858 -0.00020 0.00000 0.01911 0.01909 -3.05949 D57 -0.93173 0.00036 0.00000 0.01952 0.01947 -0.91226 D58 -1.21189 -0.00038 0.00000 0.00936 0.00935 -1.20254 D59 1.02062 0.00026 0.00000 0.02005 0.02006 1.04068 D60 -3.11571 0.00083 0.00000 0.02046 0.02044 -3.09527 D61 2.98101 -0.00016 0.00000 0.02903 0.02911 3.01012 D62 -1.06967 0.00049 0.00000 0.03973 0.03982 -1.02985 D63 1.07718 0.00105 0.00000 0.04013 0.04020 1.11739 D64 -0.21661 -0.00030 0.00000 -0.00376 -0.00370 -0.22031 D65 1.96249 -0.00009 0.00000 -0.00390 -0.00382 1.95867 D66 -2.31468 -0.00017 0.00000 -0.00335 -0.00329 -2.31797 D67 -2.40510 -0.00007 0.00000 -0.00055 -0.00054 -2.40563 D68 -0.22600 0.00014 0.00000 -0.00068 -0.00066 -0.22666 D69 1.78001 0.00006 0.00000 -0.00013 -0.00012 1.77989 D70 1.86226 0.00003 0.00000 0.00004 0.00005 1.86232 D71 -2.24182 0.00025 0.00000 -0.00010 -0.00007 -2.24189 D72 -0.23581 0.00017 0.00000 0.00046 0.00047 -0.23534 D73 0.10042 0.00051 0.00000 -0.00622 -0.00615 0.09427 D74 -1.46738 -0.00001 0.00000 -0.02637 -0.02639 -1.49378 D75 1.76602 0.00063 0.00000 -0.00754 -0.00752 1.75850 D76 1.56483 0.00036 0.00000 -0.00281 -0.00275 1.56209 D77 -0.00297 -0.00016 0.00000 -0.02296 -0.02299 -0.02596 D78 -3.05275 0.00048 0.00000 -0.00413 -0.00412 -3.05687 D79 -1.66387 0.00045 0.00000 0.01022 0.01028 -1.65359 D80 3.05151 -0.00007 0.00000 -0.00993 -0.00996 3.04155 D81 0.00173 0.00058 0.00000 0.00890 0.00891 0.01064 D82 -1.84616 -0.00033 0.00000 0.00396 0.00401 -1.84215 D83 1.27315 0.00032 0.00000 0.01599 0.01603 1.28918 D84 3.05462 -0.00034 0.00000 0.00575 0.00578 3.06040 D85 -0.10925 0.00030 0.00000 0.01778 0.01780 -0.09145 D86 -0.00769 -0.00044 0.00000 -0.00557 -0.00562 -0.01332 D87 3.11162 0.00020 0.00000 0.00645 0.00639 3.11801 D88 1.86639 -0.00009 0.00000 -0.00266 -0.00268 1.86371 D89 -1.27681 0.00015 0.00000 0.00398 0.00396 -1.27285 D90 0.00479 -0.00053 0.00000 -0.00941 -0.00938 -0.00459 D91 -3.13842 -0.00029 0.00000 -0.00277 -0.00274 -3.14116 D92 -3.05228 0.00006 0.00000 0.00741 0.00737 -3.04491 D93 0.08770 0.00030 0.00000 0.01405 0.01401 0.10171 D94 -0.00952 0.00024 0.00000 0.00570 0.00571 -0.00381 D95 3.13334 0.00005 0.00000 0.00048 0.00044 3.13378 D96 0.01061 0.00010 0.00000 -0.00045 -0.00043 0.01019 D97 -3.11346 -0.00040 0.00000 -0.00985 -0.00985 -3.12331 Item Value Threshold Converged? Maximum Force 0.003559 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.047417 0.001800 NO RMS Displacement 0.013076 0.001200 NO Predicted change in Energy=-2.653335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.521200 -0.854162 -0.719825 2 6 0 1.481379 -1.331931 0.160098 3 6 0 1.518958 1.342286 -0.030641 4 6 0 2.629596 0.724009 -0.710706 5 1 0 3.536040 -1.202072 -0.382133 6 1 0 2.368266 -1.224028 -1.768687 7 1 0 3.588673 0.932169 -0.159764 8 1 0 2.740143 1.090498 -1.766289 9 6 0 1.289977 -0.685730 1.433454 10 1 0 0.404122 -1.084039 1.988224 11 1 0 2.200341 -0.823964 2.081118 12 6 0 1.143100 0.880167 1.283915 13 1 0 0.100787 1.195346 1.547398 14 1 0 1.832427 1.294248 2.071109 15 1 0 0.964967 2.158639 -0.507751 16 1 0 0.817113 -2.141757 -0.158948 17 6 0 -0.622811 -0.671005 -1.449094 18 1 0 -1.074329 -1.383773 -0.760447 19 6 0 -0.607880 0.688058 -1.397520 20 1 0 -1.062189 1.358934 -0.668788 21 6 0 0.042168 1.181931 -2.647090 22 6 0 0.028459 -1.090491 -2.722183 23 8 0 0.412490 0.069722 -3.428403 24 8 0 0.306111 2.282309 -3.100025 25 8 0 0.291653 -2.159029 -3.245847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443522 0.000000 3 C 2.510746 2.681274 0.000000 4 C 1.581915 2.510695 1.441622 0.000000 5 H 1.124712 2.128969 3.265873 2.153924 0.000000 6 H 1.122631 2.125658 3.213735 2.232143 1.812929 7 H 2.155027 3.109525 2.113904 1.125477 2.146439 8 H 2.219172 3.341200 2.137093 1.122849 2.793782 9 C 2.486140 1.440711 2.511744 2.894714 2.933899 10 H 3.445053 2.136347 3.347495 3.937765 3.929559 11 H 2.819422 2.113115 3.101040 3.220988 2.827483 12 C 2.986976 2.504151 1.443219 2.492502 3.582959 13 H 3.898613 3.196524 2.126736 3.422874 4.612121 14 H 3.588786 3.266805 2.125541 2.949432 3.892596 15 H 3.397618 3.591209 1.095889 2.206886 4.233270 16 H 2.208256 1.094924 3.556347 3.435425 2.885374 17 C 3.232675 2.730190 3.263820 3.615166 4.326255 18 H 3.634552 2.716935 3.832643 4.261957 4.629432 19 C 3.553710 3.297200 2.611477 3.309721 4.666441 20 H 4.212016 3.794410 2.658915 3.746220 5.271113 21 C 3.742409 4.033750 3.008725 3.264055 4.797983 22 C 3.206096 3.236791 3.922294 3.755577 4.217987 23 O 3.554802 3.998061 3.793215 3.567846 4.544644 24 O 4.517679 5.007233 3.431582 3.679093 5.473599 25 O 3.613081 3.701352 4.909485 4.494978 4.432006 6 7 8 9 10 6 H 0.000000 7 H 2.954185 0.000000 8 H 2.344211 1.823731 0.000000 9 C 3.421429 3.231090 3.936537 0.000000 10 H 4.241678 4.338238 4.927674 1.118552 0.000000 11 H 3.874177 3.167494 4.331177 1.125762 1.817325 12 C 3.904746 2.840377 3.449424 1.579863 2.213649 13 H 4.689483 3.892173 4.237654 2.228363 2.341353 14 H 4.623080 2.862219 3.948555 2.149690 2.775459 15 H 3.873195 2.917047 2.424066 3.458951 4.130302 16 H 2.416518 4.138909 4.090117 2.208927 2.428925 17 C 3.058515 4.687124 3.809588 3.459488 3.611141 18 H 3.590755 5.240992 4.656601 3.300062 3.135418 19 C 3.556863 4.382087 3.392227 3.674720 3.953193 20 H 4.432775 4.698059 3.966648 3.759356 3.895882 21 C 3.459908 4.338994 2.839584 4.657899 5.172211 22 C 2.530155 4.830349 3.608833 4.361718 4.725367 23 O 2.872892 4.638530 3.036869 4.997834 5.538147 24 O 4.280110 4.609038 3.020559 5.507239 6.101817 25 O 2.714508 5.472637 4.329391 5.006309 5.344507 11 12 13 14 15 11 H 0.000000 12 C 2.158090 0.000000 13 H 2.961520 1.120347 0.000000 14 H 2.149950 1.125304 1.811803 0.000000 15 H 4.138154 2.208232 2.428657 2.854851 0.000000 16 H 2.944112 3.364542 3.815887 4.220207 4.317051 17 C 4.522829 3.604706 3.603585 4.720406 3.378468 18 H 4.371652 3.771184 3.654984 4.861968 4.095274 19 C 4.719453 3.208259 3.071171 4.284151 2.329838 20 H 4.792821 2.984219 2.508138 3.986229 2.185137 21 C 5.571111 4.093398 4.194919 5.047677 2.526319 22 C 5.278239 4.601601 4.843512 5.649507 4.041980 23 O 5.860880 4.836998 5.111045 5.810363 3.633045 24 O 6.330978 4.678192 4.777257 5.481471 2.677549 25 O 5.813953 5.520907 5.853500 6.524503 5.156819 16 17 18 19 20 16 H 0.000000 17 C 2.429191 0.000000 18 H 2.124592 1.089101 0.000000 19 C 3.401840 1.360122 2.217187 0.000000 20 H 4.005814 2.218689 2.744265 1.089735 0.000000 21 C 4.223540 2.304509 3.374734 1.492615 2.272579 22 C 2.880505 1.490261 2.269485 2.307140 3.377222 23 O 3.967832 2.353335 3.382494 2.355414 3.384113 24 O 5.336985 3.508636 4.562827 2.505102 2.938670 25 O 3.131350 2.505750 2.940092 3.511606 4.566201 21 22 23 24 25 21 C 0.000000 22 C 2.273704 0.000000 23 O 1.408757 1.411496 0.000000 24 O 1.218871 3.405236 2.239350 0.000000 25 O 3.403347 1.218716 2.239478 4.443755 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111163 0.918618 1.329737 2 6 0 1.524183 1.360294 0.018978 3 6 0 1.359117 -1.309775 0.199856 4 6 0 1.159230 -0.656398 1.469272 5 1 0 1.813587 1.287488 2.126928 6 1 0 0.084618 1.296813 1.581682 7 1 0 2.036348 -0.847254 2.148194 8 1 0 0.226854 -1.007706 1.987004 9 6 0 2.625191 0.694753 -0.629470 10 1 0 2.797164 1.064590 -1.671009 11 1 0 3.573306 0.847832 -0.042117 12 6 0 2.428652 -0.872438 -0.664847 13 1 0 2.270654 -1.216284 -1.719354 14 1 0 3.419859 -1.278550 -0.320039 15 1 0 0.704609 -2.133920 -0.105718 16 1 0 0.975273 2.157157 -0.493433 17 6 0 -0.771276 0.666493 -1.286184 18 1 0 -0.308293 1.359823 -1.986955 19 6 0 -0.719677 -0.692297 -1.255187 20 1 0 -0.222546 -1.382633 -1.936230 21 6 0 -1.623826 -1.155372 -0.161581 22 6 0 -1.695490 1.116743 -0.207304 23 8 0 -2.201223 -0.025326 0.450142 24 8 0 -1.941853 -2.243544 0.286065 25 8 0 -2.076302 2.197486 0.207722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1804108 0.7239470 0.5862816 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.5330138704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.004232 -0.000312 -0.004477 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.592779019155E-02 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000518324 -0.000280125 0.000211617 2 6 0.000279887 -0.000212859 -0.001803909 3 6 -0.000487756 0.001581621 -0.001160238 4 6 0.000697098 -0.000207689 0.000337270 5 1 -0.000120127 0.000170581 0.000441774 6 1 0.000580147 0.000439772 0.000204932 7 1 0.000183045 0.000114261 -0.000402616 8 1 -0.000435973 -0.000566985 0.001830471 9 6 -0.000230774 0.000168404 0.000146902 10 1 -0.000090869 -0.000014956 -0.000090085 11 1 -0.000091685 -0.000034162 0.000106657 12 6 0.000304472 -0.000951761 -0.000176763 13 1 0.000072516 0.000192394 0.000097411 14 1 0.000203915 -0.000134643 -0.000098571 15 1 0.000830372 0.000523554 -0.000021603 16 1 -0.000144298 0.000427862 -0.000682837 17 6 0.000399146 -0.000475922 0.003013675 18 1 -0.000553641 -0.000128641 -0.000457727 19 6 -0.000980816 -0.000962603 -0.000653391 20 1 0.000051677 -0.000144784 0.000111536 21 6 -0.000076306 0.000820407 -0.000192369 22 6 0.000356227 0.000079666 0.000010295 23 8 0.000046539 -0.000736972 -0.000275561 24 8 -0.000020704 0.000391109 -0.000378615 25 8 -0.000253769 -0.000057528 -0.000118255 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013675 RMS 0.000637774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001948796 RMS 0.000355218 Search for a saddle point. Step number 33 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01257 -0.00183 0.00048 0.00692 0.00960 Eigenvalues --- 0.01267 0.01404 0.01843 0.02374 0.02563 Eigenvalues --- 0.02711 0.03021 0.03213 0.03627 0.03712 Eigenvalues --- 0.03789 0.03799 0.04080 0.04319 0.04493 Eigenvalues --- 0.04908 0.05237 0.05483 0.05902 0.06101 Eigenvalues --- 0.06421 0.06519 0.06980 0.07297 0.07505 Eigenvalues --- 0.07562 0.08953 0.09522 0.09729 0.10319 Eigenvalues --- 0.11868 0.12753 0.13453 0.14643 0.17080 Eigenvalues --- 0.18260 0.22564 0.26481 0.27401 0.28750 Eigenvalues --- 0.31484 0.31648 0.31857 0.31969 0.33411 Eigenvalues --- 0.33746 0.34797 0.35101 0.35401 0.35504 Eigenvalues --- 0.36124 0.37827 0.38806 0.38924 0.41776 Eigenvalues --- 0.43724 0.46560 0.47383 0.54720 0.59129 Eigenvalues --- 0.67793 1.12226 1.20121 1.43613 Eigenvectors required to have negative eigenvalues: R11 R7 D5 D23 D24 1 -0.52234 -0.43898 0.18897 -0.18197 -0.18055 A12 D2 D8 D41 D22 1 0.16312 0.15995 0.15694 -0.15633 -0.14964 RFO step: Lambda0=6.652728199D-06 Lambda=-2.03120704D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07793997 RMS(Int)= 0.00227017 Iteration 2 RMS(Cart)= 0.00293654 RMS(Int)= 0.00081250 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00081249 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72786 -0.00054 0.00000 -0.00742 -0.00711 2.72075 R2 2.98939 -0.00004 0.00000 0.01511 0.01564 3.00503 R3 2.12540 -0.00003 0.00000 0.00002 0.00002 2.12542 R4 2.12147 -0.00042 0.00000 -0.00526 -0.00526 2.11620 R5 2.72255 0.00013 0.00000 0.00305 0.00287 2.72542 R6 2.06911 -0.00003 0.00000 0.00166 0.00166 2.07076 R7 5.15931 -0.00083 0.00000 -0.09298 -0.09259 5.06672 R8 2.72427 -0.00021 0.00000 -0.00285 -0.00276 2.72151 R9 2.72729 -0.00006 0.00000 -0.00104 -0.00135 2.72594 R10 2.07093 -0.00002 0.00000 -0.00070 -0.00070 2.07023 R11 4.93498 0.00115 0.00000 0.11170 0.11137 5.04634 R12 2.12684 -0.00002 0.00000 -0.00018 -0.00018 2.12666 R13 2.12188 -0.00195 0.00000 -0.01916 -0.01916 2.10271 R14 2.11376 0.00003 0.00000 0.00043 0.00043 2.11418 R15 2.12738 -0.00001 0.00000 0.00042 0.00042 2.12780 R16 2.98551 -0.00023 0.00000 0.00113 0.00048 2.98598 R17 2.11715 0.00001 0.00000 -0.00075 -0.00075 2.11640 R18 2.12652 0.00001 0.00000 -0.00025 -0.00025 2.12626 R19 2.05810 0.00002 0.00000 0.00038 0.00038 2.05848 R20 2.57026 0.00043 0.00000 -0.00188 -0.00210 2.56815 R21 2.81618 0.00026 0.00000 0.01254 0.01223 2.82842 R22 2.05930 -0.00004 0.00000 -0.00093 -0.00093 2.05837 R23 2.82063 0.00089 0.00000 0.00118 0.00127 2.82190 R24 2.66217 0.00049 0.00000 -0.00139 -0.00099 2.66118 R25 2.30333 0.00049 0.00000 -0.00025 -0.00025 2.30309 R26 2.66734 -0.00020 0.00000 -0.00263 -0.00247 2.66487 R27 2.30304 0.00005 0.00000 -0.00067 -0.00067 2.30237 A1 1.95631 0.00012 0.00000 0.00443 0.00378 1.96009 A2 1.94396 -0.00019 0.00000 0.00142 0.00153 1.94549 A3 1.94157 0.00039 0.00000 0.01138 0.01164 1.95321 A4 1.81836 0.00005 0.00000 -0.01105 -0.01055 1.80781 A5 1.92133 -0.00045 0.00000 -0.01069 -0.01082 1.91052 A6 1.87709 0.00005 0.00000 0.00290 0.00267 1.87976 A7 2.07831 -0.00054 0.00000 0.01123 0.01150 2.08981 A8 2.09924 0.00053 0.00000 -0.00175 -0.00168 2.09756 A9 1.68682 0.00115 0.00000 0.01501 0.01436 1.70118 A10 2.10445 0.00001 0.00000 -0.00969 -0.01004 2.09440 A11 1.88596 -0.00055 0.00000 -0.02599 -0.02637 1.85959 A12 1.09249 -0.00045 0.00000 0.00254 0.00347 1.09596 A13 2.08632 -0.00075 0.00000 -0.02043 -0.01971 2.06661 A14 2.09851 0.00042 0.00000 0.00049 -0.00212 2.09639 A15 1.84739 0.00072 0.00000 -0.04066 -0.04107 1.80632 A16 2.09835 0.00034 0.00000 0.02005 0.01995 2.11830 A17 1.75629 -0.00065 0.00000 0.05029 0.04921 1.80550 A18 1.10071 0.00053 0.00000 -0.05971 -0.05847 1.04224 A19 1.95821 0.00029 0.00000 0.00111 -0.00013 1.95807 A20 1.81907 0.00019 0.00000 -0.01076 -0.01013 1.80893 A21 1.90387 -0.00028 0.00000 0.00135 0.00153 1.90540 A22 1.92438 0.00001 0.00000 0.00106 0.00138 1.92575 A23 1.95988 -0.00016 0.00000 -0.00448 -0.00414 1.95574 A24 1.89223 -0.00003 0.00000 0.01178 0.01160 1.90383 A25 1.96476 -0.00008 0.00000 -0.00361 -0.00314 1.96162 A26 1.92407 0.00000 0.00000 -0.00213 -0.00176 1.92231 A27 1.95331 0.00014 0.00000 0.01282 0.01123 1.96454 A28 1.88743 0.00001 0.00000 -0.00175 -0.00201 1.88542 A29 1.90314 -0.00001 0.00000 0.00286 0.00283 1.90597 A30 1.82486 -0.00007 0.00000 -0.00893 -0.00786 1.81700 A31 1.95992 0.00024 0.00000 0.00629 0.00505 1.96497 A32 1.94596 -0.00011 0.00000 -0.00192 -0.00154 1.94442 A33 1.93887 -0.00008 0.00000 -0.00266 -0.00233 1.93654 A34 1.92098 0.00000 0.00000 -0.00251 -0.00275 1.91823 A35 1.81477 -0.00011 0.00000 -0.00443 -0.00338 1.81139 A36 1.87745 0.00006 0.00000 0.00508 0.00487 1.88231 A37 1.35759 0.00011 0.00000 0.04179 0.04160 1.39919 A38 1.78348 0.00024 0.00000 0.05450 0.05105 1.83453 A39 1.66951 -0.00007 0.00000 -0.07336 -0.07177 1.59774 A40 2.25818 0.00052 0.00000 0.02343 0.02148 2.27966 A41 2.13782 -0.00028 0.00000 -0.01096 -0.00997 2.12785 A42 1.88479 -0.00026 0.00000 -0.01483 -0.01442 1.87037 A43 1.85367 -0.00017 0.00000 -0.03966 -0.04250 1.81116 A44 1.40533 -0.00004 0.00000 0.01184 0.01295 1.41827 A45 1.57140 0.00028 0.00000 0.00275 0.00444 1.57584 A46 2.26001 -0.00002 0.00000 0.00124 0.00187 2.26189 A47 1.87933 0.00008 0.00000 0.01346 0.01245 1.89177 A48 2.13850 -0.00007 0.00000 -0.01240 -0.01222 2.12628 A49 1.89395 -0.00027 0.00000 -0.00551 -0.00565 1.88830 A50 2.35197 0.00028 0.00000 0.00928 0.00930 2.36127 A51 2.03726 -0.00002 0.00000 -0.00383 -0.00383 2.03343 A52 1.89120 0.00041 0.00000 0.00686 0.00611 1.89730 A53 2.35781 -0.00025 0.00000 -0.00321 -0.00288 2.35492 A54 2.03414 -0.00016 0.00000 -0.00353 -0.00319 2.03095 A55 1.87542 0.00004 0.00000 0.00064 0.00056 1.87598 D1 -0.68679 -0.00014 0.00000 0.03248 0.03232 -0.65447 D2 2.40270 -0.00018 0.00000 0.02773 0.02738 2.43007 D3 1.31953 -0.00025 0.00000 0.01546 0.01454 1.33407 D4 1.34281 -0.00013 0.00000 0.02237 0.02249 1.36530 D5 -1.85089 -0.00016 0.00000 0.01762 0.01755 -1.83334 D6 -2.93405 -0.00023 0.00000 0.00534 0.00471 -2.92934 D7 -2.84642 0.00007 0.00000 0.03469 0.03493 -2.81149 D8 0.24307 0.00004 0.00000 0.02994 0.02999 0.27306 D9 -0.84010 -0.00003 0.00000 0.01766 0.01715 -0.82295 D10 -0.18921 -0.00014 0.00000 -0.01329 -0.01336 -0.20257 D11 1.89280 0.00014 0.00000 -0.01800 -0.01792 1.87489 D12 -2.37223 0.00007 0.00000 -0.00930 -0.00905 -2.38129 D13 -2.29331 -0.00001 0.00000 -0.01050 -0.01066 -2.30398 D14 -0.21130 0.00027 0.00000 -0.01521 -0.01522 -0.22652 D15 1.80685 0.00020 0.00000 -0.00651 -0.00635 1.80049 D16 1.98171 0.00011 0.00000 -0.00327 -0.00360 1.97811 D17 -2.21947 0.00039 0.00000 -0.00798 -0.00816 -2.22762 D18 -0.20132 0.00032 0.00000 0.00073 0.00071 -0.20061 D19 3.05689 0.00023 0.00000 -0.05665 -0.05703 2.99986 D20 -1.11719 0.00020 0.00000 -0.06284 -0.06294 -1.18013 D21 0.90599 0.00019 0.00000 -0.06746 -0.06699 0.83901 D22 -0.03244 0.00025 0.00000 -0.05214 -0.05235 -0.08479 D23 2.07667 0.00021 0.00000 -0.05832 -0.05826 2.01840 D24 -2.18334 0.00021 0.00000 -0.06294 -0.06231 -2.24565 D25 1.15970 -0.00055 0.00000 -0.06345 -0.06262 1.09708 D26 -3.01438 -0.00058 0.00000 -0.06964 -0.06853 -3.08291 D27 -0.99120 -0.00059 0.00000 -0.07426 -0.07258 -1.06377 D28 2.83383 0.00024 0.00000 0.08842 0.08774 2.92157 D29 -1.21308 0.00076 0.00000 0.11112 0.11356 -1.09951 D30 0.70348 0.00052 0.00000 0.08623 0.08623 0.78971 D31 -1.29302 -0.00002 0.00000 0.09866 0.09760 -1.19542 D32 0.94325 0.00050 0.00000 0.12137 0.12343 1.06668 D33 2.85981 0.00026 0.00000 0.09648 0.09609 2.95590 D34 0.72629 0.00017 0.00000 0.09886 0.09775 0.82404 D35 2.96257 0.00070 0.00000 0.12157 0.12358 3.08614 D36 -1.40406 0.00045 0.00000 0.09667 0.09624 -1.30782 D37 0.87188 0.00025 0.00000 0.02602 0.02620 0.89808 D38 -1.14729 -0.00017 0.00000 0.03800 0.03795 -1.10934 D39 3.02376 -0.00002 0.00000 0.02526 0.02499 3.04875 D40 -2.27152 -0.00005 0.00000 0.09294 0.09299 -2.17852 D41 1.99250 -0.00047 0.00000 0.10492 0.10474 2.09725 D42 -0.11964 -0.00033 0.00000 0.09218 0.09178 -0.02786 D43 -1.09002 0.00096 0.00000 0.00287 0.00393 -1.08609 D44 -3.10919 0.00054 0.00000 0.01485 0.01568 -3.09351 D45 1.06185 0.00068 0.00000 0.00211 0.00272 1.06457 D46 -0.65360 -0.00017 0.00000 -0.06108 -0.06140 -0.71500 D47 -2.81875 -0.00026 0.00000 -0.06104 -0.06040 -2.87915 D48 1.37051 -0.00021 0.00000 -0.06438 -0.06396 1.30655 D49 2.48980 0.00014 0.00000 -0.12797 -0.12904 2.36075 D50 0.32464 0.00005 0.00000 -0.12793 -0.12805 0.19660 D51 -1.76928 0.00010 0.00000 -0.13127 -0.13160 -1.90089 D52 1.35692 -0.00009 0.00000 -0.08538 -0.08729 1.26963 D53 -0.80824 -0.00018 0.00000 -0.08534 -0.08629 -0.89453 D54 -2.90217 -0.00013 0.00000 -0.08868 -0.08985 -2.99201 D55 0.98047 -0.00045 0.00000 0.12249 0.12044 1.10091 D56 -3.05949 -0.00047 0.00000 0.12590 0.12478 -2.93471 D57 -0.91226 -0.00060 0.00000 0.11144 0.11023 -0.80203 D58 -1.20254 0.00040 0.00000 0.13882 0.13775 -1.06479 D59 1.04068 0.00037 0.00000 0.14223 0.14209 1.18277 D60 -3.09527 0.00025 0.00000 0.12777 0.12754 -2.96774 D61 3.01012 -0.00025 0.00000 0.13647 0.13662 -3.13645 D62 -1.02985 -0.00028 0.00000 0.13987 0.14096 -0.88889 D63 1.11739 -0.00041 0.00000 0.12541 0.12641 1.24379 D64 -0.22031 0.00002 0.00000 0.07810 0.07824 -0.14206 D65 1.95867 0.00005 0.00000 0.07830 0.07784 2.03651 D66 -2.31797 0.00006 0.00000 0.08074 0.08049 -2.23748 D67 -2.40563 0.00002 0.00000 0.07160 0.07217 -2.33347 D68 -0.22666 0.00005 0.00000 0.07179 0.07177 -0.15489 D69 1.77989 0.00006 0.00000 0.07423 0.07441 1.85430 D70 1.86232 0.00005 0.00000 0.07684 0.07718 1.93950 D71 -2.24189 0.00008 0.00000 0.07703 0.07678 -2.16511 D72 -0.23534 0.00009 0.00000 0.07947 0.07942 -0.15592 D73 0.09427 -0.00031 0.00000 -0.11089 -0.11143 -0.01717 D74 -1.49378 -0.00012 0.00000 -0.09415 -0.09392 -1.58770 D75 1.75850 -0.00003 0.00000 -0.11732 -0.11779 1.64070 D76 1.56209 0.00009 0.00000 -0.00968 -0.00990 1.55218 D77 -0.02596 0.00029 0.00000 0.00706 0.00761 -0.01835 D78 -3.05687 0.00038 0.00000 -0.01610 -0.01626 -3.07313 D79 -1.65359 -0.00025 0.00000 -0.04709 -0.04722 -1.70081 D80 3.04155 -0.00006 0.00000 -0.03034 -0.02970 3.01184 D81 0.01064 0.00003 0.00000 -0.05351 -0.05358 -0.04294 D82 -1.84215 -0.00021 0.00000 0.01617 0.01754 -1.82460 D83 1.28918 0.00006 0.00000 0.03228 0.03338 1.32256 D84 3.06040 -0.00030 0.00000 0.01256 0.01291 3.07331 D85 -0.09145 -0.00003 0.00000 0.02867 0.02874 -0.06271 D86 -0.01332 -0.00002 0.00000 0.04504 0.04462 0.03131 D87 3.11801 0.00025 0.00000 0.06115 0.06045 -3.10472 D88 1.86371 -0.00010 0.00000 0.00549 0.00359 1.86730 D89 -1.27285 -0.00016 0.00000 0.02323 0.02153 -1.25133 D90 -0.00459 -0.00003 0.00000 0.04506 0.04578 0.04119 D91 -3.14116 -0.00009 0.00000 0.06280 0.06372 -3.07744 D92 -3.04491 0.00005 0.00000 0.02297 0.02321 -3.02170 D93 0.10171 -0.00002 0.00000 0.04071 0.04115 0.14286 D94 -0.00381 0.00002 0.00000 -0.01625 -0.01670 -0.02051 D95 3.13378 0.00007 0.00000 -0.03031 -0.03075 3.10303 D96 0.01019 0.00000 0.00000 -0.01581 -0.01540 -0.00522 D97 -3.12331 -0.00021 0.00000 -0.02851 -0.02790 3.13197 Item Value Threshold Converged? Maximum Force 0.001949 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.276296 0.001800 NO RMS Displacement 0.077643 0.001200 NO Predicted change in Energy=-1.027013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.499652 -0.791134 -0.772021 2 6 0 1.481997 -1.315639 0.101007 3 6 0 1.502502 1.377283 0.025636 4 6 0 2.607736 0.793234 -0.689492 5 1 0 3.523991 -1.141927 -0.467594 6 1 0 2.336591 -1.099104 -1.836269 7 1 0 3.569526 0.964974 -0.130972 8 1 0 2.705405 1.206883 -1.717828 9 6 0 1.274642 -0.718963 1.397547 10 1 0 0.366547 -1.122034 1.911902 11 1 0 2.164615 -0.911704 2.059841 12 6 0 1.178001 0.856800 1.331248 13 1 0 0.161982 1.190847 1.663525 14 1 0 1.923407 1.203677 2.099399 15 1 0 0.891780 2.154758 -0.446291 16 1 0 0.831370 -2.129637 -0.237918 17 6 0 -0.639760 -0.646796 -1.395523 18 1 0 -1.118252 -1.318880 -0.684237 19 6 0 -0.618671 0.710816 -1.453395 20 1 0 -1.095032 1.441021 -0.800457 21 6 0 0.107945 1.118306 -2.692702 22 6 0 0.025765 -1.152225 -2.637229 23 8 0 0.468808 -0.048116 -3.394386 24 8 0 0.452320 2.178244 -3.185921 25 8 0 0.247898 -2.254345 -3.106695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439759 0.000000 3 C 2.516465 2.694054 0.000000 4 C 1.590194 2.517841 1.440161 0.000000 5 H 1.124723 2.126787 3.267432 2.152582 0.000000 6 H 1.119847 2.128440 3.208564 2.229251 1.812464 7 H 2.153947 3.100449 2.113555 1.125379 2.134108 8 H 2.220126 3.341857 2.125012 1.112708 2.783897 9 C 2.492566 1.442232 2.515613 2.901657 2.952494 10 H 3.444282 2.135662 3.330913 3.931721 3.953713 11 H 2.854160 2.113330 3.133025 3.265272 2.879033 12 C 2.980971 2.515034 1.442507 2.476201 3.568530 13 H 3.914695 3.235178 2.124719 3.417089 4.613741 14 H 3.543499 3.245823 2.123156 2.900807 3.827947 15 H 3.371888 3.562520 1.095520 2.203950 4.218663 16 H 2.204545 1.095800 3.580274 3.450010 2.877242 17 C 3.203981 2.681194 3.271983 3.621932 4.294534 18 H 3.657246 2.716232 3.826430 4.282994 4.650663 19 C 3.527615 3.306886 2.670409 3.316632 4.643933 20 H 4.231439 3.879805 2.726476 3.760642 5.302621 21 C 3.613203 3.951824 3.066140 3.219856 4.661451 22 C 3.119215 3.105680 3.958536 3.774263 4.116431 23 O 3.399000 3.853692 3.846666 3.549555 4.369975 24 O 4.340010 4.906256 3.472537 3.577181 5.277120 25 O 3.558382 3.562797 4.957242 4.549664 4.351449 6 7 8 9 10 6 H 0.000000 7 H 2.947640 0.000000 8 H 2.338296 1.823002 0.000000 9 C 3.424881 3.230868 3.932115 0.000000 10 H 4.234429 4.334514 4.906022 1.118778 0.000000 11 H 3.904404 3.208638 4.364819 1.125982 1.816363 12 C 3.898852 2.805206 3.428175 1.580115 2.216168 13 H 4.713954 3.857797 4.231171 2.226237 2.335157 14 H 4.578537 2.782309 3.896505 2.147100 2.804978 15 H 3.821928 2.947089 2.409254 3.435782 4.071156 16 H 2.425368 4.133467 4.102987 2.204821 2.419308 17 C 3.042614 4.681343 3.837985 3.386943 3.489637 18 H 3.648482 5.243792 4.697674 3.227951 2.997218 19 C 3.486542 4.399363 3.371274 3.709012 3.956668 20 H 4.393310 4.736341 3.916594 3.887429 4.007787 21 C 3.258411 4.309119 2.775792 4.633236 5.127219 22 C 2.446277 4.829295 3.686619 4.245801 4.561978 23 O 2.649701 4.614182 3.064023 4.905306 5.414837 24 O 4.014106 4.530089 2.859235 5.484359 6.073466 25 O 2.703923 5.500196 4.466363 4.868243 5.146117 11 12 13 14 15 11 H 0.000000 12 C 2.152175 0.000000 13 H 2.930584 1.119951 0.000000 14 H 2.129456 1.125171 1.814598 0.000000 15 H 4.159807 2.219519 2.431678 2.906776 0.000000 16 H 2.922431 3.391348 3.884480 4.215042 4.289884 17 C 4.458053 3.605598 3.657526 4.712595 3.330970 18 H 4.298020 3.750805 3.667385 4.833592 4.020324 19 C 4.766769 3.317165 3.248853 4.396296 2.319632 20 H 4.933753 3.170514 2.777387 4.192429 2.140625 21 C 5.562149 4.171999 4.357166 5.125175 2.595186 22 C 5.166720 4.594849 4.899493 5.620228 4.060336 23 O 5.776690 4.863481 5.216478 5.819323 3.704433 24 O 6.324377 4.762104 4.957457 5.572116 2.774751 25 O 5.671824 5.499059 5.884873 6.470600 5.189655 16 17 18 19 20 16 H 0.000000 17 C 2.388114 0.000000 18 H 2.158137 1.089302 0.000000 19 C 3.412943 1.359008 2.227296 0.000000 20 H 4.095982 2.218187 2.762444 1.089242 0.000000 21 C 4.135026 2.314588 3.387826 1.493286 2.265368 22 C 2.713121 1.496735 2.269522 2.299496 3.369695 23 O 3.798351 2.362794 3.387995 2.350752 3.375144 24 O 5.233759 3.518382 4.577663 2.510381 2.937386 25 O 2.930166 2.510032 2.934240 3.503787 4.558281 21 22 23 24 25 21 C 0.000000 22 C 2.272695 0.000000 23 O 1.408234 1.410188 0.000000 24 O 1.218741 3.402211 2.236160 0.000000 25 O 3.400846 1.218364 2.235848 4.438008 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.002781 0.770845 1.393079 2 6 0 1.412423 1.365876 0.147673 3 6 0 1.438165 -1.327027 0.073240 4 6 0 1.171490 -0.810373 1.390820 5 1 0 1.657789 1.105100 2.244102 6 1 0 -0.054302 1.032962 1.653708 7 1 0 2.055442 -0.983998 2.065329 8 1 0 0.269075 -1.274786 1.846987 9 6 0 2.555078 0.837436 -0.555978 10 1 0 2.677557 1.291055 -1.571307 11 1 0 3.496312 1.034747 0.029668 12 6 0 2.508806 -0.736144 -0.691882 13 1 0 2.446166 -1.023889 -1.772423 14 1 0 3.511444 -1.068334 -0.304099 15 1 0 0.797159 -2.107460 -0.351259 16 1 0 0.827717 2.181901 -0.291643 17 6 0 -0.748361 0.690348 -1.288808 18 1 0 -0.290999 1.409122 -1.967604 19 6 0 -0.749758 -0.668511 -1.308944 20 1 0 -0.299892 -1.352663 -2.027277 21 6 0 -1.611743 -1.155363 -0.190974 22 6 0 -1.665283 1.116693 -0.185314 23 8 0 -2.164346 -0.034548 0.458277 24 8 0 -1.904787 -2.247129 0.264552 25 8 0 -2.052748 2.188372 0.245714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1793069 0.7355259 0.5943077 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.6523186216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999579 -0.027513 0.002638 -0.008856 Ang= -3.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.557138721479E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002517717 0.002998906 0.002043249 2 6 -0.003280159 0.001313049 -0.000005077 3 6 0.000224998 -0.003206742 -0.001075916 4 6 0.000814161 -0.002184306 0.004966564 5 1 -0.000023131 0.000160010 0.000353412 6 1 0.000546242 -0.001167169 -0.000812548 7 1 0.000210411 0.000708123 -0.000768067 8 1 0.000966295 0.000858616 -0.004206203 9 6 0.002080264 -0.001636439 -0.000983416 10 1 -0.000069361 -0.000072712 -0.000280371 11 1 -0.000131849 -0.000224952 0.000204529 12 6 -0.001966533 0.002063227 -0.000483797 13 1 0.000047614 -0.000286438 0.000536093 14 1 -0.000028774 0.000548144 -0.000132245 15 1 0.001011833 0.000949244 0.001552481 16 1 -0.000008401 0.000280157 -0.000914029 17 6 0.000532296 -0.000062346 -0.006033103 18 1 -0.000379270 0.001200449 0.000205267 19 6 -0.000376559 0.001561394 0.002537909 20 1 -0.000079681 -0.000152307 0.000975848 21 6 -0.000684064 -0.001120604 0.000705287 22 6 -0.000726431 -0.000690142 0.001715751 23 8 -0.000106664 -0.001172489 -0.000491053 24 8 -0.001108835 0.000629541 0.000275948 25 8 0.000017880 -0.001294214 0.000113487 ------------------------------------------------------------------- Cartesian Forces: Max 0.006033103 RMS 0.001542829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004291271 RMS 0.000767365 Search for a saddle point. Step number 34 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01252 0.00038 0.00175 0.00703 0.00967 Eigenvalues --- 0.01282 0.01402 0.01847 0.02376 0.02573 Eigenvalues --- 0.02713 0.03031 0.03219 0.03628 0.03712 Eigenvalues --- 0.03793 0.03800 0.04084 0.04335 0.04501 Eigenvalues --- 0.04939 0.05253 0.05490 0.05915 0.06116 Eigenvalues --- 0.06429 0.06526 0.06993 0.07337 0.07510 Eigenvalues --- 0.07591 0.08962 0.09528 0.09742 0.10324 Eigenvalues --- 0.11949 0.12781 0.13510 0.14697 0.17082 Eigenvalues --- 0.18346 0.22609 0.26515 0.27455 0.28774 Eigenvalues --- 0.31525 0.31654 0.31874 0.31973 0.33413 Eigenvalues --- 0.33751 0.34821 0.35112 0.35408 0.35506 Eigenvalues --- 0.36134 0.37830 0.38809 0.39001 0.41802 Eigenvalues --- 0.43777 0.46629 0.47405 0.54791 0.59199 Eigenvalues --- 0.67850 1.12276 1.20128 1.43865 Eigenvectors required to have negative eigenvalues: R11 R7 D5 D23 D24 1 -0.52011 -0.44170 0.19027 -0.18205 -0.18152 A12 D2 D8 D41 D22 1 0.16479 0.16086 0.15804 -0.15399 -0.15051 RFO step: Lambda0=3.372024708D-11 Lambda=-8.95443707D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03234786 RMS(Int)= 0.00045579 Iteration 2 RMS(Cart)= 0.00055839 RMS(Int)= 0.00018142 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00018142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72075 0.00154 0.00000 0.00447 0.00454 2.72529 R2 3.00503 -0.00109 0.00000 -0.01139 -0.01126 2.99377 R3 2.12542 0.00002 0.00000 -0.00025 -0.00025 2.12517 R4 2.11620 0.00101 0.00000 0.00469 0.00469 2.12089 R5 2.72542 -0.00156 0.00000 -0.00359 -0.00363 2.72179 R6 2.07076 0.00008 0.00000 -0.00044 -0.00044 2.07032 R7 5.06672 0.00067 0.00000 0.04801 0.04807 5.11480 R8 2.72151 0.00132 0.00000 0.00078 0.00084 2.72235 R9 2.72594 -0.00092 0.00000 -0.00114 -0.00126 2.72468 R10 2.07023 -0.00056 0.00000 -0.00018 -0.00018 2.07006 R11 5.04634 0.00160 0.00000 -0.03077 -0.03080 5.01555 R12 2.12666 -0.00009 0.00000 -0.00027 -0.00027 2.12639 R13 2.10271 0.00429 0.00000 0.01661 0.01661 2.11932 R14 2.11418 -0.00005 0.00000 0.00049 0.00049 2.11467 R15 2.12780 0.00005 0.00000 -0.00064 -0.00064 2.12715 R16 2.98598 0.00010 0.00000 0.00409 0.00386 2.98984 R17 2.11640 0.00003 0.00000 -0.00064 -0.00064 2.11576 R18 2.12626 0.00006 0.00000 0.00065 0.00065 2.12692 R19 2.05848 -0.00044 0.00000 -0.00013 -0.00013 2.05835 R20 2.56815 -0.00006 0.00000 0.00024 0.00029 2.56844 R21 2.82842 -0.00167 0.00000 -0.00984 -0.00986 2.81856 R22 2.05837 0.00052 0.00000 0.00054 0.00054 2.05891 R23 2.82190 -0.00132 0.00000 -0.00213 -0.00213 2.81978 R24 2.66118 0.00156 0.00000 0.00232 0.00235 2.66353 R25 2.30309 0.00012 0.00000 0.00007 0.00007 2.30315 R26 2.66487 -0.00023 0.00000 0.00162 0.00163 2.66650 R27 2.30237 0.00113 0.00000 0.00048 0.00048 2.30286 A1 1.96009 0.00022 0.00000 0.00107 0.00083 1.96093 A2 1.94549 0.00002 0.00000 0.00049 0.00049 1.94598 A3 1.95321 -0.00033 0.00000 -0.01043 -0.01032 1.94288 A4 1.80781 0.00008 0.00000 0.00539 0.00556 1.81337 A5 1.91052 0.00015 0.00000 0.00674 0.00672 1.91724 A6 1.87976 -0.00012 0.00000 -0.00203 -0.00212 1.87764 A7 2.08981 -0.00084 0.00000 -0.00239 -0.00230 2.08751 A8 2.09756 0.00091 0.00000 -0.00372 -0.00369 2.09387 A9 1.70118 0.00198 0.00000 0.00261 0.00232 1.70350 A10 2.09440 -0.00003 0.00000 0.00594 0.00581 2.10021 A11 1.85959 -0.00041 0.00000 0.00536 0.00539 1.86498 A12 1.09596 -0.00071 0.00000 -0.01093 -0.01069 1.08527 A13 2.06661 0.00033 0.00000 0.01256 0.01269 2.07930 A14 2.09639 0.00089 0.00000 0.00252 0.00209 2.09847 A15 1.80632 0.00162 0.00000 0.01338 0.01317 1.81949 A16 2.11830 -0.00116 0.00000 -0.01318 -0.01336 2.10494 A17 1.80550 -0.00134 0.00000 -0.01802 -0.01811 1.78739 A18 1.04224 0.00034 0.00000 0.02769 0.02793 1.07017 A19 1.95807 -0.00064 0.00000 0.00005 -0.00027 1.95780 A20 1.80893 0.00080 0.00000 0.00630 0.00642 1.81536 A21 1.90540 -0.00066 0.00000 -0.00243 -0.00235 1.90305 A22 1.92575 -0.00020 0.00000 -0.00142 -0.00131 1.92444 A23 1.95574 0.00114 0.00000 0.00482 0.00488 1.96063 A24 1.90383 -0.00049 0.00000 -0.00759 -0.00763 1.89621 A25 1.96162 -0.00043 0.00000 -0.00266 -0.00266 1.95896 A26 1.92231 0.00003 0.00000 0.00480 0.00486 1.92716 A27 1.96454 0.00051 0.00000 -0.00284 -0.00296 1.96158 A28 1.88542 0.00005 0.00000 -0.00046 -0.00047 1.88496 A29 1.90597 -0.00015 0.00000 -0.00171 -0.00181 1.90416 A30 1.81700 0.00002 0.00000 0.00341 0.00357 1.82057 A31 1.96497 -0.00068 0.00000 -0.00398 -0.00405 1.96092 A32 1.94442 0.00076 0.00000 0.00717 0.00723 1.95165 A33 1.93654 -0.00033 0.00000 -0.00276 -0.00277 1.93377 A34 1.91823 -0.00006 0.00000 0.00051 0.00036 1.91859 A35 1.81139 0.00053 0.00000 0.00071 0.00090 1.81229 A36 1.88231 -0.00024 0.00000 -0.00216 -0.00217 1.88014 A37 1.39919 0.00017 0.00000 -0.01351 -0.01371 1.38549 A38 1.83453 -0.00095 0.00000 -0.02593 -0.02660 1.80794 A39 1.59774 0.00030 0.00000 0.01674 0.01708 1.61482 A40 2.27966 -0.00089 0.00000 -0.01599 -0.01632 2.26335 A41 2.12785 -0.00081 0.00000 0.00599 0.00604 2.13389 A42 1.87037 0.00172 0.00000 0.01291 0.01280 1.88317 A43 1.81116 0.00062 0.00000 0.02287 0.02227 1.83344 A44 1.41827 -0.00041 0.00000 -0.00704 -0.00680 1.41147 A45 1.57584 0.00075 0.00000 -0.01052 -0.01005 1.56579 A46 2.26189 0.00050 0.00000 -0.00096 -0.00073 2.26116 A47 1.89177 -0.00119 0.00000 -0.01004 -0.01024 1.88153 A48 2.12628 0.00062 0.00000 0.01072 0.01069 2.13697 A49 1.88830 0.00050 0.00000 0.00473 0.00466 1.89295 A50 2.36127 -0.00137 0.00000 -0.00805 -0.00804 2.35323 A51 2.03343 0.00088 0.00000 0.00351 0.00353 2.03695 A52 1.89730 -0.00060 0.00000 -0.00547 -0.00558 1.89173 A53 2.35492 -0.00043 0.00000 0.00162 0.00165 2.35658 A54 2.03095 0.00103 0.00000 0.00389 0.00393 2.03488 A55 1.87598 -0.00040 0.00000 -0.00061 -0.00068 1.87530 D1 -0.65447 -0.00085 0.00000 -0.02391 -0.02400 -0.67847 D2 2.43007 -0.00014 0.00000 -0.02720 -0.02731 2.40276 D3 1.33407 -0.00034 0.00000 -0.01655 -0.01677 1.31730 D4 1.36530 -0.00060 0.00000 -0.01616 -0.01618 1.34912 D5 -1.83334 0.00011 0.00000 -0.01945 -0.01949 -1.85283 D6 -2.92934 -0.00008 0.00000 -0.00879 -0.00895 -2.93829 D7 -2.81149 -0.00097 0.00000 -0.02569 -0.02565 -2.83714 D8 0.27306 -0.00026 0.00000 -0.02898 -0.02897 0.24409 D9 -0.82295 -0.00045 0.00000 -0.01832 -0.01842 -0.84137 D10 -0.20257 0.00056 0.00000 0.02866 0.02861 -0.17396 D11 1.87489 0.00049 0.00000 0.03078 0.03078 1.90566 D12 -2.38129 0.00004 0.00000 0.02420 0.02423 -2.35705 D13 -2.30398 0.00037 0.00000 0.02419 0.02413 -2.27985 D14 -0.22652 0.00030 0.00000 0.02631 0.02630 -0.20022 D15 1.80049 -0.00015 0.00000 0.01973 0.01975 1.82025 D16 1.97811 0.00040 0.00000 0.02093 0.02082 1.99893 D17 -2.22762 0.00033 0.00000 0.02305 0.02300 -2.20463 D18 -0.20061 -0.00012 0.00000 0.01647 0.01645 -0.18415 D19 2.99986 0.00087 0.00000 0.00518 0.00510 3.00496 D20 -1.18013 0.00066 0.00000 0.00616 0.00610 -1.17403 D21 0.83901 0.00101 0.00000 0.01173 0.01182 0.85083 D22 -0.08479 0.00013 0.00000 0.00878 0.00874 -0.07605 D23 2.01840 -0.00008 0.00000 0.00976 0.00974 2.02814 D24 -2.24565 0.00027 0.00000 0.01533 0.01546 -2.23018 D25 1.09708 -0.00090 0.00000 -0.00068 -0.00045 1.09663 D26 -3.08291 -0.00111 0.00000 0.00030 0.00054 -3.08237 D27 -1.06377 -0.00076 0.00000 0.00587 0.00627 -1.05750 D28 2.92157 0.00085 0.00000 -0.03186 -0.03192 2.88965 D29 -1.09951 -0.00003 0.00000 -0.05119 -0.05063 -1.15014 D30 0.78971 0.00174 0.00000 -0.03586 -0.03580 0.75391 D31 -1.19542 0.00066 0.00000 -0.03141 -0.03146 -1.22688 D32 1.06668 -0.00023 0.00000 -0.05073 -0.05016 1.01652 D33 2.95590 0.00155 0.00000 -0.03540 -0.03534 2.92056 D34 0.82404 0.00074 0.00000 -0.02790 -0.02810 0.79595 D35 3.08614 -0.00014 0.00000 -0.04723 -0.04680 3.03935 D36 -1.30782 0.00163 0.00000 -0.03190 -0.03197 -1.33979 D37 0.89808 0.00049 0.00000 -0.02114 -0.02108 0.87700 D38 -1.10934 0.00001 0.00000 -0.02807 -0.02803 -1.13737 D39 3.04875 -0.00001 0.00000 -0.02068 -0.02070 3.02805 D40 -2.17852 -0.00036 0.00000 -0.05337 -0.05342 -2.23194 D41 2.09725 -0.00084 0.00000 -0.06030 -0.06037 2.03687 D42 -0.02786 -0.00086 0.00000 -0.05291 -0.05304 -0.08090 D43 -1.08609 0.00086 0.00000 -0.01435 -0.01420 -1.10030 D44 -3.09351 0.00038 0.00000 -0.02128 -0.02116 -3.11467 D45 1.06457 0.00036 0.00000 -0.01389 -0.01382 1.05075 D46 -0.71500 -0.00062 0.00000 0.00998 0.00990 -0.70510 D47 -2.87915 -0.00061 0.00000 0.00681 0.00694 -2.87221 D48 1.30655 -0.00059 0.00000 0.00660 0.00673 1.31328 D49 2.36075 0.00032 0.00000 0.04326 0.04297 2.40372 D50 0.19660 0.00033 0.00000 0.04009 0.04001 0.23661 D51 -1.90089 0.00035 0.00000 0.03988 0.03980 -1.86109 D52 1.26963 0.00062 0.00000 0.02031 0.01983 1.28945 D53 -0.89453 0.00063 0.00000 0.01714 0.01687 -0.87766 D54 -2.99201 0.00065 0.00000 0.01693 0.01666 -2.97536 D55 1.10091 -0.00079 0.00000 -0.05120 -0.05177 1.04915 D56 -2.93471 -0.00035 0.00000 -0.05355 -0.05380 -2.98851 D57 -0.80203 0.00019 0.00000 -0.04014 -0.04037 -0.84240 D58 -1.06479 -0.00128 0.00000 -0.06321 -0.06364 -1.12843 D59 1.18277 -0.00084 0.00000 -0.06555 -0.06567 1.11710 D60 -2.96774 -0.00031 0.00000 -0.05214 -0.05224 -3.01997 D61 -3.13645 -0.00063 0.00000 -0.05626 -0.05640 3.09034 D62 -0.88889 -0.00019 0.00000 -0.05861 -0.05843 -0.94732 D63 1.24379 0.00034 0.00000 -0.04520 -0.04500 1.19880 D64 -0.14206 -0.00052 0.00000 -0.00647 -0.00650 -0.14856 D65 2.03651 -0.00007 0.00000 0.00038 0.00026 2.03677 D66 -2.23748 -0.00010 0.00000 -0.00151 -0.00162 -2.23910 D67 -2.33347 -0.00021 0.00000 0.00036 0.00045 -2.33302 D68 -0.15489 0.00024 0.00000 0.00721 0.00720 -0.14769 D69 1.85430 0.00021 0.00000 0.00532 0.00532 1.85963 D70 1.93950 -0.00021 0.00000 -0.00008 -0.00001 1.93949 D71 -2.16511 0.00024 0.00000 0.00678 0.00675 -2.15836 D72 -0.15592 0.00021 0.00000 0.00488 0.00487 -0.15105 D73 -0.01717 0.00060 0.00000 0.05151 0.05130 0.03413 D74 -1.58770 0.00050 0.00000 0.04213 0.04205 -1.54565 D75 1.64070 0.00131 0.00000 0.04542 0.04520 1.68591 D76 1.55218 -0.00023 0.00000 0.00682 0.00694 1.55912 D77 -0.01835 -0.00032 0.00000 -0.00256 -0.00231 -0.02066 D78 -3.07313 0.00048 0.00000 0.00073 0.00085 -3.07229 D79 -1.70081 0.00006 0.00000 0.03814 0.03818 -1.66263 D80 3.01184 -0.00003 0.00000 0.02876 0.02893 3.04078 D81 -0.04294 0.00078 0.00000 0.03205 0.03209 -0.01086 D82 -1.82460 0.00000 0.00000 -0.00692 -0.00664 -1.83124 D83 1.32256 0.00034 0.00000 -0.01662 -0.01642 1.30614 D84 3.07331 -0.00045 0.00000 -0.00095 -0.00071 3.07261 D85 -0.06271 -0.00012 0.00000 -0.01064 -0.01048 -0.07319 D86 0.03131 -0.00069 0.00000 -0.02718 -0.02735 0.00396 D87 -3.10472 -0.00036 0.00000 -0.03687 -0.03713 3.14134 D88 1.86730 0.00015 0.00000 -0.00741 -0.00764 1.85966 D89 -1.25133 -0.00009 0.00000 -0.01844 -0.01869 -1.27001 D90 0.04119 -0.00065 0.00000 -0.02706 -0.02685 0.01434 D91 -3.07744 -0.00089 0.00000 -0.03809 -0.03789 -3.11533 D92 -3.02170 0.00007 0.00000 -0.02349 -0.02339 -3.04508 D93 0.14286 -0.00016 0.00000 -0.03452 -0.03443 0.10843 D94 -0.02051 0.00015 0.00000 0.00895 0.00889 -0.01161 D95 3.10303 0.00031 0.00000 0.01744 0.01749 3.12052 D96 -0.00522 0.00031 0.00000 0.01025 0.01032 0.00510 D97 3.13197 0.00004 0.00000 0.01791 0.01804 -3.13317 Item Value Threshold Converged? Maximum Force 0.004291 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.127331 0.001800 NO RMS Displacement 0.032398 0.001200 NO Predicted change in Energy=-4.903841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.514651 -0.814034 -0.747551 2 6 0 1.481004 -1.320289 0.121416 3 6 0 1.512607 1.363326 0.002696 4 6 0 2.614698 0.766537 -0.707638 5 1 0 3.533905 -1.157592 -0.419225 6 1 0 2.364588 -1.159814 -1.804689 7 1 0 3.580717 0.964791 -0.165733 8 1 0 2.705757 1.153898 -1.756167 9 6 0 1.268608 -0.706781 1.407102 10 1 0 0.353737 -1.099627 1.917909 11 1 0 2.150475 -0.892782 2.081479 12 6 0 1.173010 0.869749 1.314166 13 1 0 0.156232 1.210043 1.636494 14 1 0 1.913962 1.230016 2.080966 15 1 0 0.923048 2.160461 -0.463089 16 1 0 0.826079 -2.129212 -0.220611 17 6 0 -0.640963 -0.659757 -1.423518 18 1 0 -1.110454 -1.347033 -0.720913 19 6 0 -0.622524 0.699275 -1.427188 20 1 0 -1.088532 1.401358 -0.736542 21 6 0 0.079239 1.142692 -2.667129 22 6 0 0.034253 -1.130685 -2.667277 23 8 0 0.455255 -0.000858 -3.400294 24 8 0 0.384940 2.222767 -3.141890 25 8 0 0.286473 -2.220113 -3.151597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442160 0.000000 3 C 2.511546 2.686426 0.000000 4 C 1.584237 2.515439 1.440603 0.000000 5 H 1.124592 2.129123 3.258634 2.151835 0.000000 6 H 1.122329 2.125171 3.218501 2.230897 1.812958 7 H 2.153885 3.116542 2.112884 1.125236 2.137980 8 H 2.219590 3.338703 2.135666 1.121496 2.795752 9 C 2.491316 1.440310 2.513411 2.907705 2.944532 10 H 3.443224 2.132325 3.328236 3.935481 3.947027 11 H 2.853460 2.114899 3.133406 3.278417 2.870109 12 C 2.980907 2.512723 1.441839 2.485319 3.562104 13 H 3.916976 3.233120 2.128977 3.425742 4.608726 14 H 3.541113 3.245204 2.120864 2.912415 3.817833 15 H 3.385518 3.573315 1.095426 2.205562 4.222318 16 H 2.204232 1.095567 3.566373 3.438272 2.883715 17 C 3.230888 2.706635 3.280978 3.625759 4.322727 18 H 3.664176 2.725048 3.840587 4.283003 4.658001 19 C 3.548786 3.301764 2.654113 3.316909 4.662601 20 H 4.229777 3.840049 2.704412 3.757359 5.292999 21 C 3.666714 3.975828 3.038287 3.226399 4.720074 22 C 3.152458 3.147356 3.941368 3.754775 4.159570 23 O 3.455346 3.898141 3.815670 3.535886 4.438794 24 O 4.414826 4.940017 3.449449 3.608048 5.362435 25 O 3.566690 3.598500 4.928895 4.507066 4.375000 6 7 8 9 10 6 H 0.000000 7 H 2.946029 0.000000 8 H 2.339233 1.825047 0.000000 9 C 3.423742 3.257884 3.941293 0.000000 10 H 4.231415 4.360823 4.910112 1.119036 0.000000 11 H 3.901211 3.247480 4.384605 1.125641 1.815986 12 C 3.907204 2.827753 3.443400 1.582157 2.216789 13 H 4.725970 3.877533 4.244217 2.228052 2.335118 14 H 4.583958 2.809995 3.918715 2.149827 2.808581 15 H 3.860330 2.929377 2.421419 3.440654 4.076939 16 H 2.411647 4.142933 4.082883 2.206489 2.420005 17 C 3.070617 4.695078 3.821064 3.414833 3.513979 18 H 3.644933 5.259262 4.678661 3.255504 3.027944 19 C 3.538581 4.396476 3.375257 3.685997 3.921582 20 H 4.429964 4.724224 3.936686 3.820415 3.921885 21 C 3.356808 4.306852 2.780031 4.629741 5.111352 22 C 2.485029 4.819351 3.631304 4.278305 4.596408 23 O 2.744939 4.600367 3.016848 4.926553 5.431472 24 O 4.141131 4.544558 2.906700 5.482376 6.053168 25 O 2.693874 5.469098 4.379967 4.902703 5.192293 11 12 13 14 15 11 H 0.000000 12 C 2.156553 0.000000 13 H 2.932045 1.119612 0.000000 14 H 2.135933 1.125516 1.813166 0.000000 15 H 4.159770 2.210668 2.428899 2.884416 0.000000 16 H 2.929574 3.386690 3.879196 4.214875 4.297615 17 C 4.486806 3.622817 3.673601 4.730782 3.364845 18 H 4.323586 3.777549 3.701419 4.861975 4.062526 19 C 4.747095 3.281467 3.202108 4.361490 2.335239 20 H 4.867801 3.098804 2.686511 4.121005 2.167364 21 C 5.566188 4.137819 4.304839 5.090997 2.570148 22 C 5.204390 4.598956 4.900646 5.626014 4.059562 23 O 5.806818 4.847604 5.188924 5.804059 3.676588 24 O 6.333036 4.723151 4.889875 5.531880 2.733024 25 O 5.711514 5.502385 5.891413 6.475480 5.179066 16 17 18 19 20 16 H 0.000000 17 C 2.399687 0.000000 18 H 2.147619 1.089231 0.000000 19 C 3.399209 1.359162 2.219072 0.000000 20 H 4.049303 2.218208 2.748524 1.089530 0.000000 21 C 4.153141 2.305229 3.376664 1.492161 2.271071 22 C 2.758663 1.491518 2.268368 2.306064 3.376333 23 O 3.844189 2.354461 3.382709 2.354770 3.383055 24 O 5.260057 3.509163 4.565173 2.505237 2.937946 25 O 2.981630 2.506214 2.936307 3.510369 4.564886 21 22 23 24 25 21 C 0.000000 22 C 2.273822 0.000000 23 O 1.409477 1.411051 0.000000 24 O 1.218775 3.404978 2.239693 0.000000 25 O 3.403838 1.218620 2.239516 4.443982 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048725 0.835658 1.369961 2 6 0 1.450583 1.365197 0.090148 3 6 0 1.406109 -1.320525 0.132620 4 6 0 1.155020 -0.743917 1.428697 5 1 0 1.732126 1.183161 2.192708 6 1 0 0.006985 1.157659 1.635885 7 1 0 2.026592 -0.933010 2.114819 8 1 0 0.227257 -1.155486 1.905791 9 6 0 2.571634 0.782009 -0.600958 10 1 0 2.689453 1.189565 -1.636457 11 1 0 3.526204 0.980387 -0.038366 12 6 0 2.480762 -0.795900 -0.672854 13 1 0 2.400156 -1.125254 -1.739887 14 1 0 3.478263 -1.141047 -0.282147 15 1 0 0.767504 -2.126095 -0.245794 16 1 0 0.869739 2.168310 -0.376647 17 6 0 -0.770148 0.676719 -1.295574 18 1 0 -0.311864 1.381498 -1.988169 19 6 0 -0.739523 -0.682096 -1.293208 20 1 0 -0.263352 -1.366591 -1.994495 21 6 0 -1.611669 -1.156172 -0.179137 22 6 0 -1.674076 1.116746 -0.193795 23 8 0 -2.170079 -0.030995 0.460222 24 8 0 -1.913471 -2.247869 0.270894 25 8 0 -2.048146 2.193935 0.236054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1765161 0.7333453 0.5931370 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.3211931812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.012223 -0.001400 0.003387 Ang= 1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.609157196772E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000685437 0.000071937 0.000857759 2 6 -0.000712612 0.000881139 -0.001569489 3 6 -0.000763198 -0.000027654 -0.001186720 4 6 0.000985379 -0.000351828 0.000899227 5 1 -0.000105222 0.000005342 0.000516735 6 1 0.000779378 0.000052245 0.000096747 7 1 0.000324176 0.000401389 -0.000594361 8 1 -0.000217169 -0.000395074 0.001018421 9 6 0.000222527 -0.000621838 0.000206033 10 1 0.000007673 0.000020529 -0.000002523 11 1 0.000013180 0.000012454 -0.000031696 12 6 0.000311852 -0.000173136 -0.000210183 13 1 -0.000040119 -0.000038194 -0.000047753 14 1 -0.000043595 0.000074396 0.000003601 15 1 0.000651878 0.000652780 0.000220068 16 1 -0.000141998 0.000296741 -0.000593941 17 6 -0.000381392 -0.000573036 0.001159159 18 1 -0.000637942 0.000184636 -0.000152414 19 6 -0.000353559 -0.000595106 0.000447182 20 1 0.000017978 -0.000111025 0.000233876 21 6 -0.000158457 0.000566358 -0.000381300 22 6 -0.000083547 0.000128042 -0.000102080 23 8 -0.000016988 -0.000454447 -0.000224781 24 8 -0.000239603 0.000261373 -0.000423842 25 8 -0.000104056 -0.000268025 -0.000137725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569489 RMS 0.000487900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001673713 RMS 0.000380656 Search for a saddle point. Step number 35 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01253 0.00060 0.00172 0.00729 0.00957 Eigenvalues --- 0.01273 0.01401 0.01848 0.02373 0.02567 Eigenvalues --- 0.02699 0.03037 0.03223 0.03628 0.03712 Eigenvalues --- 0.03791 0.03800 0.04083 0.04317 0.04498 Eigenvalues --- 0.04928 0.05254 0.05478 0.05899 0.06115 Eigenvalues --- 0.06428 0.06518 0.06994 0.07277 0.07504 Eigenvalues --- 0.07582 0.08960 0.09509 0.09747 0.10319 Eigenvalues --- 0.11940 0.12787 0.13483 0.14700 0.17085 Eigenvalues --- 0.18297 0.22603 0.26516 0.27449 0.28776 Eigenvalues --- 0.31532 0.31655 0.31877 0.31973 0.33413 Eigenvalues --- 0.33750 0.34823 0.35112 0.35408 0.35509 Eigenvalues --- 0.36135 0.37827 0.38812 0.38998 0.41803 Eigenvalues --- 0.43787 0.46628 0.47409 0.54802 0.59194 Eigenvalues --- 0.67833 1.12238 1.20128 1.43669 Eigenvectors required to have negative eigenvalues: R11 R7 D5 D23 D24 1 -0.52234 -0.43857 0.18738 -0.18260 -0.18158 A12 D41 D2 D8 D40 1 0.16439 -0.15901 0.15793 0.15526 -0.15112 RFO step: Lambda0=7.189927725D-07 Lambda=-1.91824478D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02674476 RMS(Int)= 0.00027968 Iteration 2 RMS(Cart)= 0.00036282 RMS(Int)= 0.00007769 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72529 0.00011 0.00000 -0.00048 -0.00045 2.72483 R2 2.99377 -0.00005 0.00000 -0.00186 -0.00178 2.99199 R3 2.12517 0.00005 0.00000 -0.00014 -0.00014 2.12503 R4 2.12089 -0.00021 0.00000 0.00003 0.00003 2.12093 R5 2.72179 -0.00028 0.00000 -0.00103 -0.00105 2.72074 R6 2.07032 0.00005 0.00000 -0.00035 -0.00035 2.06997 R7 5.11480 0.00025 0.00000 0.01857 0.01856 5.13336 R8 2.72235 0.00031 0.00000 0.00169 0.00173 2.72407 R9 2.72468 -0.00034 0.00000 -0.00125 -0.00126 2.72342 R10 2.07006 0.00003 0.00000 0.00042 0.00042 2.07047 R11 5.01555 0.00111 0.00000 -0.00893 -0.00895 5.00660 R12 2.12639 0.00006 0.00000 -0.00029 -0.00029 2.12609 R13 2.11932 -0.00111 0.00000 -0.00235 -0.00235 2.11697 R14 2.11467 -0.00001 0.00000 -0.00062 -0.00062 2.11406 R15 2.12715 -0.00001 0.00000 -0.00017 -0.00017 2.12699 R16 2.98984 -0.00032 0.00000 0.00256 0.00253 2.99237 R17 2.11576 0.00001 0.00000 0.00034 0.00034 2.11610 R18 2.12692 0.00000 0.00000 -0.00049 -0.00049 2.12643 R19 2.05835 0.00006 0.00000 0.00014 0.00014 2.05849 R20 2.56844 0.00041 0.00000 0.00002 -0.00002 2.56843 R21 2.81856 0.00025 0.00000 0.00084 0.00084 2.81940 R22 2.05891 0.00007 0.00000 0.00023 0.00023 2.05915 R23 2.81978 0.00082 0.00000 0.00195 0.00196 2.82173 R24 2.66353 0.00029 0.00000 0.00032 0.00032 2.66384 R25 2.30315 0.00034 0.00000 -0.00022 -0.00022 2.30293 R26 2.66650 -0.00017 0.00000 -0.00069 -0.00069 2.66581 R27 2.30286 0.00027 0.00000 -0.00005 -0.00005 2.30281 A1 1.96093 0.00005 0.00000 -0.00231 -0.00253 1.95840 A2 1.94598 -0.00021 0.00000 -0.00292 -0.00288 1.94310 A3 1.94288 0.00030 0.00000 0.00094 0.00100 1.94389 A4 1.81337 0.00029 0.00000 0.00468 0.00478 1.81815 A5 1.91724 -0.00039 0.00000 -0.00412 -0.00408 1.91315 A6 1.87764 -0.00005 0.00000 0.00414 0.00411 1.88176 A7 2.08751 -0.00060 0.00000 -0.00174 -0.00179 2.08572 A8 2.09387 0.00073 0.00000 0.00022 0.00028 2.09415 A9 1.70350 0.00167 0.00000 0.00750 0.00739 1.71089 A10 2.10021 -0.00011 0.00000 0.00139 0.00138 2.10159 A11 1.86498 -0.00067 0.00000 0.00474 0.00475 1.86973 A12 1.08527 -0.00049 0.00000 -0.01445 -0.01435 1.07092 A13 2.07930 -0.00060 0.00000 0.00265 0.00264 2.08194 A14 2.09847 0.00071 0.00000 -0.00047 -0.00052 2.09796 A15 1.81949 0.00135 0.00000 0.00371 0.00361 1.82310 A16 2.10494 -0.00010 0.00000 -0.00175 -0.00179 2.10315 A17 1.78739 -0.00091 0.00000 -0.00540 -0.00539 1.78200 A18 1.07017 0.00026 0.00000 0.01369 0.01378 1.08396 A19 1.95780 -0.00006 0.00000 0.00306 0.00282 1.96062 A20 1.81536 0.00045 0.00000 0.00322 0.00326 1.81862 A21 1.90305 -0.00028 0.00000 0.00051 0.00059 1.90363 A22 1.92444 -0.00002 0.00000 0.00431 0.00436 1.92880 A23 1.96063 0.00012 0.00000 -0.00829 -0.00824 1.95239 A24 1.89621 -0.00020 0.00000 -0.00205 -0.00208 1.89413 A25 1.95896 -0.00005 0.00000 0.00299 0.00301 1.96197 A26 1.92716 0.00001 0.00000 -0.00047 -0.00045 1.92672 A27 1.96158 0.00007 0.00000 -0.00330 -0.00339 1.95820 A28 1.88496 0.00002 0.00000 0.00070 0.00068 1.88564 A29 1.90416 -0.00005 0.00000 0.00039 0.00039 1.90455 A30 1.82057 0.00000 0.00000 -0.00042 -0.00036 1.82020 A31 1.96092 0.00018 0.00000 0.00068 0.00064 1.96156 A32 1.95165 -0.00003 0.00000 -0.00193 -0.00191 1.94974 A33 1.93377 -0.00009 0.00000 0.00234 0.00234 1.93612 A34 1.91859 -0.00012 0.00000 -0.00203 -0.00207 1.91651 A35 1.81229 0.00004 0.00000 0.00040 0.00047 1.81276 A36 1.88014 0.00003 0.00000 0.00072 0.00072 1.88085 A37 1.38549 0.00008 0.00000 0.00373 0.00386 1.38935 A38 1.80794 -0.00022 0.00000 -0.01165 -0.01194 1.79600 A39 1.61482 0.00040 0.00000 0.01159 0.01169 1.62651 A40 2.26335 0.00024 0.00000 -0.00104 -0.00098 2.26237 A41 2.13389 -0.00014 0.00000 0.00200 0.00195 2.13584 A42 1.88317 -0.00012 0.00000 -0.00119 -0.00121 1.88195 A43 1.83344 0.00009 0.00000 0.00865 0.00833 1.84177 A44 1.41147 -0.00027 0.00000 0.00270 0.00281 1.41429 A45 1.56579 0.00060 0.00000 -0.01214 -0.01197 1.55382 A46 2.26116 0.00012 0.00000 -0.00129 -0.00123 2.25993 A47 1.88153 -0.00011 0.00000 0.00115 0.00108 1.88262 A48 2.13697 -0.00005 0.00000 0.00010 0.00011 2.13709 A49 1.89295 -0.00008 0.00000 -0.00118 -0.00119 1.89176 A50 2.35323 0.00017 0.00000 0.00232 0.00232 2.35554 A51 2.03695 -0.00009 0.00000 -0.00111 -0.00111 2.03585 A52 1.89173 0.00031 0.00000 0.00094 0.00091 1.89264 A53 2.35658 -0.00022 0.00000 -0.00032 -0.00032 2.35626 A54 2.03488 -0.00009 0.00000 -0.00064 -0.00064 2.03424 A55 1.87530 0.00001 0.00000 0.00048 0.00046 1.87575 D1 -0.67847 -0.00059 0.00000 -0.03072 -0.03073 -0.70921 D2 2.40276 -0.00021 0.00000 -0.03302 -0.03306 2.36970 D3 1.31730 -0.00050 0.00000 -0.02052 -0.02060 1.29670 D4 1.34912 -0.00033 0.00000 -0.02822 -0.02822 1.32091 D5 -1.85283 0.00005 0.00000 -0.03051 -0.03055 -1.88338 D6 -2.93829 -0.00024 0.00000 -0.01801 -0.01808 -2.95637 D7 -2.83714 -0.00034 0.00000 -0.02430 -0.02426 -2.86140 D8 0.24409 0.00004 0.00000 -0.02660 -0.02659 0.21750 D9 -0.84137 -0.00025 0.00000 -0.01410 -0.01413 -0.85549 D10 -0.17396 0.00007 0.00000 0.03470 0.03467 -0.13929 D11 1.90566 0.00029 0.00000 0.04337 0.04335 1.94902 D12 -2.35705 0.00016 0.00000 0.04286 0.04287 -2.31418 D13 -2.27985 0.00012 0.00000 0.03652 0.03650 -2.24335 D14 -0.20022 0.00034 0.00000 0.04519 0.04519 -0.15504 D15 1.82025 0.00021 0.00000 0.04468 0.04471 1.86495 D16 1.99893 0.00020 0.00000 0.03117 0.03113 2.03006 D17 -2.20463 0.00042 0.00000 0.03984 0.03981 -2.16481 D18 -0.18415 0.00029 0.00000 0.03933 0.03933 -0.14482 D19 3.00496 0.00058 0.00000 0.00647 0.00641 3.01137 D20 -1.17403 0.00058 0.00000 0.00904 0.00900 -1.16504 D21 0.85083 0.00063 0.00000 0.00618 0.00618 0.85701 D22 -0.07605 0.00017 0.00000 0.00881 0.00879 -0.06726 D23 2.02814 0.00017 0.00000 0.01138 0.01138 2.03952 D24 -2.23018 0.00022 0.00000 0.00853 0.00857 -2.22162 D25 1.09663 -0.00075 0.00000 -0.00546 -0.00537 1.09126 D26 -3.08237 -0.00074 0.00000 -0.00288 -0.00278 -3.08514 D27 -1.05750 -0.00069 0.00000 -0.00574 -0.00559 -1.06310 D28 2.88965 0.00035 0.00000 -0.03588 -0.03582 2.85383 D29 -1.15014 0.00062 0.00000 -0.03581 -0.03564 -1.18578 D30 0.75391 0.00057 0.00000 -0.03542 -0.03539 0.71852 D31 -1.22688 0.00020 0.00000 -0.03264 -0.03261 -1.25949 D32 1.01652 0.00048 0.00000 -0.03257 -0.03243 0.98409 D33 2.92056 0.00043 0.00000 -0.03218 -0.03218 2.88839 D34 0.79595 0.00033 0.00000 -0.03431 -0.03431 0.76164 D35 3.03935 0.00060 0.00000 -0.03424 -0.03413 3.00521 D36 -1.33979 0.00055 0.00000 -0.03385 -0.03388 -1.37367 D37 0.87700 0.00041 0.00000 -0.01988 -0.01990 0.85710 D38 -1.13737 -0.00010 0.00000 -0.02840 -0.02842 -1.16579 D39 3.02805 0.00009 0.00000 -0.02316 -0.02321 3.00484 D40 -2.23194 -0.00011 0.00000 -0.03492 -0.03491 -2.26685 D41 2.03687 -0.00062 0.00000 -0.04344 -0.04343 1.99344 D42 -0.08090 -0.00043 0.00000 -0.03820 -0.03822 -0.11912 D43 -1.10030 0.00090 0.00000 -0.01712 -0.01708 -1.11737 D44 -3.11467 0.00039 0.00000 -0.02564 -0.02560 -3.14026 D45 1.05075 0.00058 0.00000 -0.02041 -0.02039 1.03036 D46 -0.70510 -0.00048 0.00000 -0.00412 -0.00415 -0.70925 D47 -2.87221 -0.00044 0.00000 -0.00048 -0.00044 -2.87265 D48 1.31328 -0.00039 0.00000 -0.00170 -0.00167 1.31161 D49 2.40372 0.00005 0.00000 0.01100 0.01093 2.41465 D50 0.23661 0.00010 0.00000 0.01465 0.01465 0.25125 D51 -1.86109 0.00015 0.00000 0.01342 0.01342 -1.84767 D52 1.28945 0.00025 0.00000 -0.00203 -0.00220 1.28726 D53 -0.87766 0.00030 0.00000 0.00162 0.00152 -0.87614 D54 -2.97536 0.00035 0.00000 0.00039 0.00029 -2.97507 D55 1.04915 -0.00050 0.00000 -0.03634 -0.03657 1.01257 D56 -2.98851 -0.00043 0.00000 -0.03702 -0.03710 -3.02561 D57 -0.84240 -0.00057 0.00000 -0.03484 -0.03495 -0.87735 D58 -1.12843 -0.00001 0.00000 -0.03847 -0.03864 -1.16707 D59 1.11710 0.00006 0.00000 -0.03915 -0.03916 1.07794 D60 -3.01997 -0.00007 0.00000 -0.03698 -0.03702 -3.05699 D61 3.09034 -0.00034 0.00000 -0.03859 -0.03867 3.05167 D62 -0.94732 -0.00027 0.00000 -0.03926 -0.03920 -0.98652 D63 1.19880 -0.00040 0.00000 -0.03709 -0.03705 1.16174 D64 -0.14856 -0.00007 0.00000 0.01175 0.01174 -0.13682 D65 2.03677 -0.00007 0.00000 0.00820 0.00815 2.04492 D66 -2.23910 -0.00007 0.00000 0.00834 0.00831 -2.23080 D67 -2.33302 -0.00002 0.00000 0.00994 0.00997 -2.32305 D68 -0.14769 -0.00002 0.00000 0.00638 0.00638 -0.14131 D69 1.85963 -0.00002 0.00000 0.00653 0.00653 1.86616 D70 1.93949 -0.00002 0.00000 0.00918 0.00920 1.94869 D71 -2.15836 -0.00002 0.00000 0.00562 0.00561 -2.15276 D72 -0.15105 -0.00002 0.00000 0.00577 0.00576 -0.14529 D73 0.03413 -0.00012 0.00000 0.03464 0.03457 0.06870 D74 -1.54565 0.00013 0.00000 0.02425 0.02428 -1.52136 D75 1.68591 0.00054 0.00000 0.02471 0.02469 1.71059 D76 1.55912 -0.00014 0.00000 0.02978 0.02969 1.58881 D77 -0.02066 0.00011 0.00000 0.01939 0.01940 -0.00126 D78 -3.07229 0.00052 0.00000 0.01985 0.01980 -3.05249 D79 -1.66263 -0.00044 0.00000 0.02651 0.02645 -1.63618 D80 3.04078 -0.00019 0.00000 0.01611 0.01616 3.05694 D81 -0.01086 0.00022 0.00000 0.01657 0.01656 0.00571 D82 -1.83124 -0.00006 0.00000 -0.00530 -0.00506 -1.83630 D83 1.30614 0.00020 0.00000 -0.01253 -0.01233 1.29381 D84 3.07261 -0.00042 0.00000 -0.01692 -0.01692 3.05569 D85 -0.07319 -0.00016 0.00000 -0.02415 -0.02419 -0.09738 D86 0.00396 -0.00017 0.00000 -0.01378 -0.01382 -0.00986 D87 3.14134 0.00009 0.00000 -0.02101 -0.02109 3.12025 D88 1.85966 0.00009 0.00000 -0.00897 -0.00920 1.85046 D89 -1.27001 -0.00010 0.00000 -0.01198 -0.01218 -1.28219 D90 0.01434 -0.00020 0.00000 -0.01414 -0.01410 0.00024 D91 -3.11533 -0.00038 0.00000 -0.01716 -0.01708 -3.13241 D92 -3.04508 0.00016 0.00000 -0.01363 -0.01364 -3.05873 D93 0.10843 -0.00002 0.00000 -0.01665 -0.01662 0.09181 D94 -0.01161 0.00009 0.00000 0.00527 0.00520 -0.00641 D95 3.12052 0.00024 0.00000 0.00769 0.00758 3.12810 D96 0.00510 0.00004 0.00000 0.00468 0.00475 0.00984 D97 -3.13317 -0.00016 0.00000 0.01039 0.01049 -3.12268 Item Value Threshold Converged? Maximum Force 0.001674 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.101380 0.001800 NO RMS Displacement 0.026759 0.001200 NO Predicted change in Energy=-1.016966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.525430 -0.835492 -0.725194 2 6 0 1.476509 -1.323017 0.135746 3 6 0 1.518265 1.355052 -0.013412 4 6 0 2.614140 0.745316 -0.724222 5 1 0 3.537594 -1.168269 -0.365577 6 1 0 2.396155 -1.204965 -1.777067 7 1 0 3.589759 0.966658 -0.209457 8 1 0 2.679213 1.108905 -1.781827 9 6 0 1.261497 -0.698386 1.415004 10 1 0 0.341024 -1.077460 1.925440 11 1 0 2.138910 -0.884803 2.094907 12 6 0 1.180955 0.879189 1.304448 13 1 0 0.167261 1.230785 1.624968 14 1 0 1.926461 1.241229 2.065599 15 1 0 0.939095 2.160122 -0.479099 16 1 0 0.812769 -2.123234 -0.209159 17 6 0 -0.639512 -0.671773 -1.438253 18 1 0 -1.112088 -1.376695 -0.755357 19 6 0 -0.630477 0.687095 -1.411965 20 1 0 -1.095800 1.369459 -0.701191 21 6 0 0.057104 1.164638 -2.648420 22 6 0 0.048661 -1.109049 -2.687716 23 8 0 0.450806 0.039629 -3.401051 24 8 0 0.338631 2.256782 -3.110033 25 8 0 0.328400 -2.185383 -3.185936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441920 0.000000 3 C 2.513861 2.682545 0.000000 4 C 1.583295 2.512320 1.441517 0.000000 5 H 1.124518 2.126815 3.250978 2.154809 0.000000 6 H 1.122346 2.125685 3.230303 2.227015 1.815636 7 H 2.155580 3.134901 2.116689 1.125081 2.141263 8 H 2.218288 3.322322 2.129713 1.120250 2.815689 9 C 2.489331 1.439756 2.514539 2.913796 2.927777 10 H 3.443259 2.133689 3.325982 3.938309 3.933836 11 H 2.846892 2.114029 3.138018 3.290990 2.844407 12 C 2.977782 2.510563 1.441172 2.487456 3.540454 13 H 3.918383 3.233237 2.127191 3.426600 4.590956 14 H 3.529881 3.240702 2.121760 2.915808 3.783127 15 H 3.398635 3.577584 1.095646 2.206250 4.224129 16 H 2.204037 1.095380 3.554507 3.426195 2.891557 17 C 3.248402 2.716457 3.285452 3.619978 4.341124 18 H 3.677682 2.738207 3.864153 4.288202 4.670644 19 C 3.570668 3.297779 2.649379 3.317216 4.680824 20 H 4.239774 3.816630 2.703069 3.762146 5.293490 21 C 3.713751 3.994336 3.019026 3.227507 4.771544 22 C 3.171862 3.171194 3.922172 3.725005 4.191478 23 O 3.497158 3.926551 3.787599 3.513321 4.494594 24 O 4.475680 4.964354 3.434199 3.626923 5.431057 25 O 3.564323 3.618757 4.900548 4.457987 4.391796 6 7 8 9 10 6 H 0.000000 7 H 2.932241 0.000000 8 H 2.331124 1.822546 0.000000 9 C 3.425403 3.291208 3.936489 0.000000 10 H 4.236552 4.392093 4.898075 1.118710 0.000000 11 H 3.893695 3.292866 4.392705 1.125554 1.816102 12 C 3.913584 2.846383 3.438406 1.583493 2.218015 13 H 4.740747 3.892091 4.234502 2.227810 2.334196 14 H 4.579362 2.831578 3.922605 2.151175 2.812396 15 H 3.889929 2.919432 2.414574 3.444217 4.076939 16 H 2.410117 4.154409 4.050139 2.206685 2.423365 17 C 3.100703 4.699057 3.781903 3.428648 3.527105 18 H 3.658025 5.281731 4.648205 3.287016 3.063943 19 C 3.587992 4.397109 3.356898 3.672993 3.898171 20 H 4.469777 4.728479 3.935274 3.783003 3.866661 21 C 3.441719 4.297370 2.762163 4.629561 5.101745 22 C 2.519763 4.794758 3.558055 4.297898 4.622519 23 O 2.823246 4.571507 2.954832 4.939258 5.443477 24 O 4.241921 4.543963 2.925761 5.482761 6.039302 25 O 2.687330 5.425058 4.283711 4.924478 5.230088 11 12 13 14 15 11 H 0.000000 12 C 2.157353 0.000000 13 H 2.929839 1.119790 0.000000 14 H 2.136821 1.125257 1.813574 0.000000 15 H 4.163728 2.209145 2.426209 2.880060 0.000000 16 H 2.932760 3.382471 3.876874 4.211229 4.293712 17 C 4.499804 3.638955 3.695123 4.745606 3.381065 18 H 4.351430 3.819667 3.755214 4.903478 4.097895 19 C 4.736931 3.270639 3.186682 4.351832 2.345975 20 H 4.833550 3.073526 2.650579 4.099467 2.194372 21 C 5.570751 4.119428 4.275319 5.071720 2.544573 22 C 5.224261 4.601364 4.907966 5.625295 4.044544 23 O 5.823214 4.835255 5.173018 5.788408 3.643174 24 O 6.340502 4.700523 4.847914 5.508151 2.700318 25 O 5.732081 5.502908 5.902624 6.471019 5.155902 16 17 18 19 20 16 H 0.000000 17 C 2.393017 0.000000 18 H 2.135585 1.089308 0.000000 19 C 3.380481 1.359153 2.218629 0.000000 20 H 4.010440 2.217676 2.746736 1.089654 0.000000 21 C 4.163067 2.306985 3.377732 1.493197 2.272188 22 C 2.784902 1.491962 2.270019 2.305407 3.376251 23 O 3.872618 2.355305 3.383535 2.354750 3.383738 24 O 5.274886 3.511132 4.566316 2.507294 2.940655 25 O 3.016567 2.506445 2.938826 3.509637 4.564998 21 22 23 24 25 21 C 0.000000 22 C 2.274042 0.000000 23 O 1.409645 1.410684 0.000000 24 O 1.218657 3.404593 2.238982 0.000000 25 O 3.403699 1.218595 2.238736 4.442826 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087274 0.886180 1.347555 2 6 0 1.480742 1.357365 0.042833 3 6 0 1.376237 -1.319774 0.177187 4 6 0 1.132290 -0.693013 1.452189 5 1 0 1.803025 1.235228 2.141537 6 1 0 0.063025 1.253011 1.623252 7 1 0 1.981205 -0.898517 2.161356 8 1 0 0.181538 -1.056056 1.920410 9 6 0 2.585813 0.730037 -0.634053 10 1 0 2.704809 1.094653 -1.684961 11 1 0 3.547360 0.930759 -0.084501 12 6 0 2.463235 -0.848677 -0.643471 13 1 0 2.375909 -1.216221 -1.697614 14 1 0 3.453269 -1.198403 -0.238837 15 1 0 0.730372 -2.134209 -0.169216 16 1 0 0.903857 2.146727 -0.451100 17 6 0 -0.776122 0.671680 -1.304588 18 1 0 -0.329242 1.369328 -2.011819 19 6 0 -0.739487 -0.686858 -1.286484 20 1 0 -0.254997 -1.376189 -1.977453 21 6 0 -1.617829 -1.154011 -0.172967 22 6 0 -1.672247 1.119232 -0.198872 23 8 0 -2.171188 -0.023254 0.461289 24 8 0 -1.930315 -2.241765 0.278992 25 8 0 -2.033443 2.199635 0.233841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1754920 0.7321905 0.5926582 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.1744168681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.009517 -0.000651 0.004294 Ang= 1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.620063686029E-02 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221737 0.000175047 0.000574532 2 6 -0.000679312 -0.000128470 -0.001410700 3 6 0.000236703 0.000353242 -0.000711842 4 6 0.000276692 0.000223058 0.001244008 5 1 -0.000073495 0.000131995 0.000280267 6 1 0.000757511 -0.000080277 0.000209508 7 1 0.000088786 0.000137779 -0.000292535 8 1 0.000261822 -0.000080393 -0.000113776 9 6 0.000359809 0.000106469 0.000168321 10 1 -0.000071787 -0.000009034 -0.000082520 11 1 -0.000025492 0.000016894 0.000069684 12 6 -0.000244254 -0.000597626 0.000041915 13 1 0.000038210 0.000042800 0.000123204 14 1 0.000074405 -0.000040562 -0.000026451 15 1 0.000360896 0.000234547 -0.000011928 16 1 -0.000063994 0.000140475 -0.000450228 17 6 0.000025115 -0.000018092 0.000610390 18 1 -0.000208413 0.000121295 -0.000131491 19 6 -0.000506551 0.000018569 -0.000100264 20 1 0.000017997 -0.000042109 0.000050481 21 6 -0.000093809 -0.000368779 0.000274254 22 6 -0.000081144 -0.000053702 0.000302680 23 8 -0.000101990 -0.000290210 -0.000143575 24 8 -0.000277318 0.000461687 -0.000214127 25 8 -0.000292124 -0.000454604 -0.000259807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001410700 RMS 0.000347591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001315659 RMS 0.000303012 Search for a saddle point. Step number 36 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01246 0.00068 0.00210 0.00653 0.00920 Eigenvalues --- 0.01221 0.01395 0.01832 0.02377 0.02477 Eigenvalues --- 0.02606 0.03036 0.03223 0.03629 0.03687 Eigenvalues --- 0.03757 0.03794 0.04078 0.04228 0.04501 Eigenvalues --- 0.04900 0.05258 0.05426 0.05818 0.06111 Eigenvalues --- 0.06419 0.06428 0.06992 0.07038 0.07491 Eigenvalues --- 0.07577 0.08942 0.09144 0.09680 0.10207 Eigenvalues --- 0.11856 0.12772 0.13345 0.14667 0.17072 Eigenvalues --- 0.18035 0.22583 0.26508 0.27438 0.28777 Eigenvalues --- 0.31534 0.31656 0.31879 0.31973 0.33349 Eigenvalues --- 0.33740 0.34823 0.35112 0.35404 0.35508 Eigenvalues --- 0.36137 0.37801 0.38808 0.38976 0.41775 Eigenvalues --- 0.43780 0.46641 0.47408 0.54810 0.59194 Eigenvalues --- 0.67804 1.11996 1.20127 1.42149 Eigenvectors required to have negative eigenvalues: R11 R7 D23 D24 D5 1 -0.52347 -0.43932 -0.18336 -0.18218 0.18127 D41 A12 D40 D2 D42 1 -0.16359 0.16292 -0.15556 0.15268 -0.15216 RFO step: Lambda0=4.962286104D-07 Lambda=-1.61524479D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02689490 RMS(Int)= 0.00038544 Iteration 2 RMS(Cart)= 0.00047077 RMS(Int)= 0.00010067 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72483 0.00022 0.00000 -0.00053 -0.00056 2.72427 R2 2.99199 0.00028 0.00000 0.00285 0.00279 2.99478 R3 2.12503 -0.00002 0.00000 -0.00037 -0.00037 2.12466 R4 2.12093 -0.00026 0.00000 0.00078 0.00078 2.12171 R5 2.72074 0.00001 0.00000 -0.00067 -0.00068 2.72006 R6 2.06997 0.00008 0.00000 0.00074 0.00074 2.07071 R7 5.13336 0.00007 0.00000 -0.01321 -0.01325 5.12011 R8 2.72407 0.00002 0.00000 -0.00124 -0.00126 2.72281 R9 2.72342 0.00011 0.00000 -0.00178 -0.00173 2.72169 R10 2.07047 -0.00001 0.00000 0.00027 0.00027 2.07074 R11 5.00660 0.00101 0.00000 0.03977 0.03982 5.04642 R12 2.12609 -0.00003 0.00000 -0.00057 -0.00057 2.12553 R13 2.11697 0.00010 0.00000 0.00375 0.00375 2.12071 R14 2.11406 0.00002 0.00000 0.00063 0.00063 2.11468 R15 2.12699 0.00002 0.00000 -0.00048 -0.00048 2.12650 R16 2.99237 -0.00050 0.00000 0.00307 0.00311 2.99548 R17 2.11610 0.00001 0.00000 -0.00085 -0.00085 2.11525 R18 2.12643 0.00002 0.00000 0.00035 0.00035 2.12677 R19 2.05849 -0.00007 0.00000 0.00011 0.00011 2.05860 R20 2.56843 0.00037 0.00000 -0.00067 -0.00064 2.56778 R21 2.81940 -0.00012 0.00000 -0.00012 -0.00012 2.81928 R22 2.05915 0.00000 0.00000 -0.00020 -0.00020 2.05895 R23 2.82173 -0.00010 0.00000 -0.00174 -0.00173 2.82000 R24 2.66384 0.00026 0.00000 0.00049 0.00049 2.66433 R25 2.30293 0.00043 0.00000 0.00019 0.00019 2.30312 R26 2.66581 -0.00013 0.00000 -0.00046 -0.00046 2.66535 R27 2.30281 0.00044 0.00000 0.00002 0.00002 2.30283 A1 1.95840 0.00009 0.00000 0.00138 0.00098 1.95938 A2 1.94310 -0.00013 0.00000 -0.00111 -0.00103 1.94207 A3 1.94389 0.00025 0.00000 -0.00042 -0.00029 1.94359 A4 1.81815 0.00012 0.00000 -0.00049 -0.00036 1.81778 A5 1.91315 -0.00024 0.00000 -0.00172 -0.00160 1.91156 A6 1.88176 -0.00010 0.00000 0.00241 0.00235 1.88410 A7 2.08572 -0.00063 0.00000 0.00304 0.00297 2.08869 A8 2.09415 0.00071 0.00000 -0.00313 -0.00290 2.09125 A9 1.71089 0.00132 0.00000 0.02457 0.02464 1.73553 A10 2.10159 -0.00007 0.00000 -0.00017 -0.00034 2.10125 A11 1.86973 -0.00061 0.00000 -0.01467 -0.01481 1.85492 A12 1.07092 -0.00027 0.00000 -0.01700 -0.01688 1.05404 A13 2.08194 -0.00040 0.00000 0.00273 0.00259 2.08453 A14 2.09796 0.00046 0.00000 -0.00205 -0.00206 2.09590 A15 1.82310 0.00107 0.00000 -0.00921 -0.00919 1.81391 A16 2.10315 -0.00005 0.00000 -0.00082 -0.00072 2.10243 A17 1.78200 -0.00083 0.00000 0.00520 0.00520 1.78721 A18 1.08396 0.00018 0.00000 -0.00532 -0.00532 1.07864 A19 1.96062 -0.00007 0.00000 -0.00027 -0.00065 1.95997 A20 1.81862 0.00031 0.00000 -0.00011 -0.00002 1.81859 A21 1.90363 -0.00033 0.00000 -0.00107 -0.00092 1.90271 A22 1.92880 -0.00011 0.00000 0.00173 0.00183 1.93063 A23 1.95239 0.00035 0.00000 0.00136 0.00146 1.95385 A24 1.89413 -0.00017 0.00000 -0.00183 -0.00189 1.89224 A25 1.96197 -0.00016 0.00000 -0.00372 -0.00357 1.95840 A26 1.92672 0.00004 0.00000 0.00394 0.00407 1.93078 A27 1.95820 0.00024 0.00000 0.00176 0.00124 1.95944 A28 1.88564 0.00005 0.00000 -0.00105 -0.00112 1.88452 A29 1.90455 -0.00007 0.00000 0.00044 0.00063 1.90518 A30 1.82020 -0.00009 0.00000 -0.00127 -0.00114 1.81906 A31 1.96156 0.00010 0.00000 -0.00029 -0.00075 1.96082 A32 1.94974 0.00007 0.00000 0.00448 0.00462 1.95436 A33 1.93612 -0.00009 0.00000 -0.00294 -0.00284 1.93328 A34 1.91651 -0.00008 0.00000 -0.00192 -0.00176 1.91476 A35 1.81276 0.00000 0.00000 -0.00101 -0.00089 1.81187 A36 1.88085 0.00000 0.00000 0.00131 0.00124 1.88209 A37 1.38935 -0.00002 0.00000 0.02319 0.02324 1.41259 A38 1.79600 -0.00010 0.00000 0.00085 0.00073 1.79673 A39 1.62651 0.00033 0.00000 -0.03059 -0.03059 1.59592 A40 2.26237 0.00019 0.00000 0.00005 -0.00014 2.26223 A41 2.13584 -0.00032 0.00000 -0.00084 -0.00066 2.13519 A42 1.88195 0.00011 0.00000 0.00091 0.00091 1.88286 A43 1.84177 0.00006 0.00000 -0.00234 -0.00241 1.83936 A44 1.41429 -0.00023 0.00000 0.00994 0.00996 1.42425 A45 1.55382 0.00047 0.00000 -0.02105 -0.02105 1.53277 A46 2.25993 0.00018 0.00000 0.00066 0.00059 2.26052 A47 1.88262 -0.00021 0.00000 -0.00067 -0.00069 1.88192 A48 2.13709 0.00001 0.00000 0.00100 0.00102 2.13811 A49 1.89176 0.00011 0.00000 0.00076 0.00077 1.89253 A50 2.35554 -0.00023 0.00000 -0.00129 -0.00129 2.35425 A51 2.03585 0.00012 0.00000 0.00054 0.00054 2.03638 A52 1.89264 0.00004 0.00000 -0.00065 -0.00065 1.89198 A53 2.35626 -0.00017 0.00000 -0.00021 -0.00021 2.35605 A54 2.03424 0.00014 0.00000 0.00083 0.00083 2.03507 A55 1.87575 -0.00004 0.00000 -0.00037 -0.00037 1.87538 D1 -0.70921 -0.00035 0.00000 -0.02563 -0.02561 -0.73481 D2 2.36970 -0.00011 0.00000 -0.03041 -0.03046 2.33924 D3 1.29670 -0.00045 0.00000 -0.02535 -0.02533 1.27138 D4 1.32091 -0.00023 0.00000 -0.02609 -0.02611 1.29480 D5 -1.88338 0.00001 0.00000 -0.03087 -0.03096 -1.91433 D6 -2.95637 -0.00033 0.00000 -0.02581 -0.02583 -2.98219 D7 -2.86140 -0.00028 0.00000 -0.02408 -0.02402 -2.88543 D8 0.21750 -0.00004 0.00000 -0.02886 -0.02888 0.18862 D9 -0.85549 -0.00038 0.00000 -0.02380 -0.02375 -0.87924 D10 -0.13929 0.00010 0.00000 0.04718 0.04716 -0.09213 D11 1.94902 0.00012 0.00000 0.04904 0.04900 1.99802 D12 -2.31418 -0.00006 0.00000 0.04640 0.04641 -2.26776 D13 -2.24335 0.00014 0.00000 0.04809 0.04810 -2.19524 D14 -0.15504 0.00016 0.00000 0.04995 0.04995 -0.10509 D15 1.86495 -0.00002 0.00000 0.04731 0.04736 1.91231 D16 2.03006 0.00031 0.00000 0.04633 0.04630 2.07636 D17 -2.16481 0.00033 0.00000 0.04820 0.04814 -2.11667 D18 -0.14482 0.00014 0.00000 0.04556 0.04555 -0.09927 D19 3.01137 0.00038 0.00000 -0.02890 -0.02900 2.98236 D20 -1.16504 0.00036 0.00000 -0.02999 -0.03001 -1.19504 D21 0.85701 0.00042 0.00000 -0.02799 -0.02807 0.82894 D22 -0.06726 0.00011 0.00000 -0.02399 -0.02403 -0.09129 D23 2.03952 0.00009 0.00000 -0.02508 -0.02504 2.01448 D24 -2.22162 0.00015 0.00000 -0.02308 -0.02310 -2.24472 D25 1.09126 -0.00052 0.00000 -0.05118 -0.05119 1.04007 D26 -3.08514 -0.00054 0.00000 -0.05227 -0.05219 -3.13733 D27 -1.06310 -0.00048 0.00000 -0.05027 -0.05025 -1.11335 D28 2.85383 0.00038 0.00000 0.00475 0.00467 2.85850 D29 -1.18578 0.00058 0.00000 0.00816 0.00813 -1.17764 D30 0.71852 0.00076 0.00000 0.00121 0.00132 0.71984 D31 -1.25949 0.00006 0.00000 0.01408 0.01374 -1.24574 D32 0.98409 0.00027 0.00000 0.01750 0.01721 1.00130 D33 2.88839 0.00045 0.00000 0.01054 0.01040 2.89879 D34 0.76164 0.00024 0.00000 0.01927 0.01931 0.78095 D35 3.00521 0.00044 0.00000 0.02269 0.02278 3.02799 D36 -1.37367 0.00062 0.00000 0.01573 0.01597 -1.35771 D37 0.85710 0.00025 0.00000 -0.02046 -0.02053 0.83657 D38 -1.16579 -0.00002 0.00000 -0.02125 -0.02127 -1.18705 D39 3.00484 0.00003 0.00000 -0.02105 -0.02113 2.98371 D40 -2.26685 -0.00005 0.00000 -0.01078 -0.01081 -2.27766 D41 1.99344 -0.00032 0.00000 -0.01158 -0.01155 1.98190 D42 -0.11912 -0.00027 0.00000 -0.01137 -0.01141 -0.13053 D43 -1.11737 0.00073 0.00000 -0.02180 -0.02179 -1.13917 D44 -3.14026 0.00046 0.00000 -0.02259 -0.02253 3.12039 D45 1.03036 0.00052 0.00000 -0.02238 -0.02239 1.00797 D46 -0.70925 -0.00033 0.00000 -0.03332 -0.03327 -0.74252 D47 -2.87265 -0.00035 0.00000 -0.03399 -0.03391 -2.90656 D48 1.31161 -0.00034 0.00000 -0.03666 -0.03666 1.27495 D49 2.41465 -0.00003 0.00000 -0.04304 -0.04304 2.37161 D50 0.25125 -0.00005 0.00000 -0.04371 -0.04369 0.20757 D51 -1.84767 -0.00003 0.00000 -0.04638 -0.04643 -1.89411 D52 1.28726 0.00022 0.00000 -0.03976 -0.03975 1.24751 D53 -0.87614 0.00019 0.00000 -0.04042 -0.04039 -0.91653 D54 -2.97507 0.00021 0.00000 -0.04309 -0.04314 -3.01821 D55 1.01257 -0.00036 0.00000 0.00742 0.00743 1.02000 D56 -3.02561 -0.00023 0.00000 0.01034 0.01029 -3.01532 D57 -0.87735 -0.00029 0.00000 0.01433 0.01423 -0.86312 D58 -1.16707 0.00000 0.00000 0.00601 0.00618 -1.16088 D59 1.07794 0.00013 0.00000 0.00893 0.00905 1.08698 D60 -3.05699 0.00007 0.00000 0.01292 0.01298 -3.04401 D61 3.05167 -0.00034 0.00000 0.00925 0.00934 3.06100 D62 -0.98652 -0.00021 0.00000 0.01217 0.01220 -0.97432 D63 1.16174 -0.00026 0.00000 0.01616 0.01614 1.17788 D64 -0.13682 -0.00014 0.00000 0.05322 0.05322 -0.08361 D65 2.04492 -0.00004 0.00000 0.05739 0.05736 2.10228 D66 -2.23080 -0.00008 0.00000 0.05753 0.05756 -2.17323 D67 -2.32305 -0.00005 0.00000 0.05645 0.05648 -2.26657 D68 -0.14131 0.00005 0.00000 0.06062 0.06063 -0.08068 D69 1.86616 0.00002 0.00000 0.06076 0.06082 1.92698 D70 1.94869 -0.00002 0.00000 0.05809 0.05805 2.00674 D71 -2.15276 0.00008 0.00000 0.06227 0.06220 -2.09055 D72 -0.14529 0.00004 0.00000 0.06241 0.06240 -0.08289 D73 0.06870 -0.00008 0.00000 -0.00412 -0.00414 0.06456 D74 -1.52136 0.00013 0.00000 -0.01558 -0.01557 -1.53693 D75 1.71059 0.00039 0.00000 -0.02813 -0.02813 1.68246 D76 1.58881 -0.00015 0.00000 0.02700 0.02696 1.61577 D77 -0.00126 0.00006 0.00000 0.01555 0.01553 0.01428 D78 -3.05249 0.00032 0.00000 0.00299 0.00297 -3.04952 D79 -1.63618 -0.00043 0.00000 0.02854 0.02853 -1.60765 D80 3.05694 -0.00022 0.00000 0.01709 0.01711 3.07405 D81 0.00571 0.00004 0.00000 0.00453 0.00454 0.01025 D82 -1.83630 -0.00006 0.00000 0.00633 0.00634 -1.82997 D83 1.29381 0.00022 0.00000 0.00320 0.00321 1.29702 D84 3.05569 -0.00027 0.00000 -0.00181 -0.00181 3.05388 D85 -0.09738 0.00001 0.00000 -0.00494 -0.00494 -0.10232 D86 -0.00986 -0.00004 0.00000 -0.00326 -0.00327 -0.01313 D87 3.12025 0.00024 0.00000 -0.00639 -0.00640 3.11386 D88 1.85046 0.00017 0.00000 -0.01385 -0.01384 1.83662 D89 -1.28219 -0.00008 0.00000 -0.01604 -0.01602 -1.29822 D90 0.00024 -0.00003 0.00000 -0.00438 -0.00439 -0.00415 D91 -3.13241 -0.00028 0.00000 -0.00657 -0.00657 -3.13898 D92 -3.05873 0.00020 0.00000 -0.01585 -0.01586 -3.07459 D93 0.09181 -0.00005 0.00000 -0.01804 -0.01805 0.07376 D94 -0.00641 0.00001 0.00000 0.00226 0.00226 -0.00415 D95 3.12810 0.00020 0.00000 0.00398 0.00398 3.13208 D96 0.00984 0.00002 0.00000 0.00045 0.00045 0.01030 D97 -3.12268 -0.00020 0.00000 0.00293 0.00293 -3.11974 Item Value Threshold Converged? Maximum Force 0.001316 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.105110 0.001800 NO RMS Displacement 0.026920 0.001200 NO Predicted change in Energy=-8.880763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.535625 -0.828495 -0.723466 2 6 0 1.472611 -1.317011 0.118931 3 6 0 1.523323 1.359809 -0.011516 4 6 0 2.608038 0.754517 -0.741629 5 1 0 3.542098 -1.145263 -0.335173 6 1 0 2.433776 -1.211539 -1.773939 7 1 0 3.593948 0.991187 -0.254698 8 1 0 2.644940 1.106704 -1.806527 9 6 0 1.238198 -0.702184 1.399124 10 1 0 0.291948 -1.063416 1.874913 11 1 0 2.087035 -0.920239 2.104972 12 6 0 1.203770 0.879976 1.308324 13 1 0 0.210911 1.256844 1.662055 14 1 0 1.982083 1.208778 2.051785 15 1 0 0.932121 2.160619 -0.469697 16 1 0 0.809411 -2.109693 -0.245133 17 6 0 -0.654115 -0.675650 -1.432453 18 1 0 -1.139759 -1.380084 -0.758183 19 6 0 -0.649097 0.682955 -1.409288 20 1 0 -1.120519 1.366072 -0.703436 21 6 0 0.060125 1.158109 -2.633269 22 6 0 0.063919 -1.115425 -2.664030 23 8 0 0.476048 0.032166 -3.372922 24 8 0 0.342247 2.250409 -3.094415 25 8 0 0.362079 -2.192811 -3.149153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441624 0.000000 3 C 2.514021 2.680476 0.000000 4 C 1.584771 2.514157 1.440850 0.000000 5 H 1.124322 2.125673 3.233511 2.155653 0.000000 6 H 1.122760 2.125540 3.247597 2.227422 1.817366 7 H 2.156625 3.157126 2.117193 1.124781 2.138594 8 H 2.220353 3.310006 2.131701 1.122233 2.835689 9 C 2.490915 1.439394 2.514561 2.929379 2.917544 10 H 3.441053 2.131138 3.308613 3.938965 3.931241 11 H 2.865259 2.116437 3.161632 3.343560 2.849939 12 C 2.969997 2.512705 1.440254 2.487974 3.502921 13 H 3.929840 3.255433 2.129288 3.431653 4.566820 14 H 3.486962 3.221040 2.119076 2.898505 3.697665 15 H 3.401533 3.568266 1.095786 2.204488 4.214135 16 H 2.202291 1.095774 3.549886 3.418372 2.899278 17 C 3.271157 2.709446 3.302028 3.628258 4.362656 18 H 3.716706 2.756408 3.893138 4.313093 4.706789 19 C 3.591280 3.291954 2.670451 3.325631 4.697044 20 H 4.264260 3.820935 2.732891 3.778571 5.308712 21 C 3.704328 3.961811 3.009190 3.198914 4.765596 22 C 3.155543 3.125688 3.910559 3.696600 4.185952 23 O 3.464421 3.873816 3.762774 3.462784 4.473804 24 O 4.462282 4.932525 3.419412 3.592646 5.420614 25 O 3.531236 3.560995 4.879996 4.418965 4.373599 6 7 8 9 10 6 H 0.000000 7 H 2.916521 0.000000 8 H 2.328069 1.822672 0.000000 9 C 3.428874 3.339489 3.940457 0.000000 10 H 4.233614 4.433942 4.878421 1.119041 0.000000 11 H 3.905258 3.390042 4.440674 1.125298 1.815424 12 C 3.922716 2.858034 3.439575 1.585137 2.220183 13 H 4.779131 3.897365 4.240059 2.227609 2.331412 14 H 4.549519 2.822290 3.916168 2.152001 2.837376 15 H 3.915030 2.915325 2.414871 3.432465 4.037502 16 H 2.404681 4.167636 4.018996 2.206473 2.420136 17 C 3.152595 4.712907 3.768352 3.405787 3.461801 18 H 3.718913 5.318308 4.648342 3.281494 3.013844 19 C 3.636782 4.408119 3.344853 3.656183 3.836842 20 H 4.519189 4.750590 3.932272 3.776505 3.813838 21 C 3.462354 4.263023 2.714298 4.594425 5.031165 22 C 2.533322 4.764851 3.512099 4.249579 4.544965 23 O 2.817134 4.512686 2.883109 4.888002 5.364137 24 O 4.254789 4.497020 2.875606 5.450911 5.973122 25 O 2.673207 5.381514 4.230946 4.865838 5.149922 11 12 13 14 15 11 H 0.000000 12 C 2.157680 0.000000 13 H 2.907871 1.119341 0.000000 14 H 2.132267 1.125440 1.814180 0.000000 15 H 4.177851 2.207986 2.425143 2.892455 0.000000 16 H 2.927477 3.392178 3.915244 4.202766 4.277973 17 C 4.481864 3.658356 3.749504 4.758206 3.389316 18 H 4.338354 3.856222 3.825604 4.933966 4.112479 19 C 4.733570 3.295050 3.240696 4.379341 2.359358 20 H 4.837642 3.112200 2.716649 4.152364 2.213430 21 C 5.556873 4.113568 4.299104 5.064210 2.538986 22 C 5.184061 4.589171 4.936018 5.596444 4.037491 23 O 5.788755 4.812736 5.188557 5.751522 3.628640 24 O 6.334898 4.690887 4.860908 5.500676 2.691683 25 O 5.674571 5.479012 5.922052 6.422226 5.143616 16 17 18 19 20 16 H 0.000000 17 C 2.368146 0.000000 18 H 2.143552 1.089366 0.000000 19 C 3.358778 1.358812 2.218291 0.000000 20 H 4.001951 2.217572 2.746768 1.089548 0.000000 21 C 4.116206 2.305378 3.376106 1.492279 2.271877 22 C 2.719447 1.491897 2.269612 2.305849 3.377077 23 O 3.805490 2.354504 3.382623 2.354853 3.384447 24 O 5.229450 3.509512 4.564516 2.505859 2.939136 25 O 2.939447 2.506290 2.938160 3.509934 4.565663 21 22 23 24 25 21 C 0.000000 22 C 2.273745 0.000000 23 O 1.409902 1.410441 0.000000 24 O 1.218757 3.404635 2.239659 0.000000 25 O 3.403818 1.218608 2.239104 4.443602 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084096 0.880191 1.354773 2 6 0 1.453176 1.353489 0.044030 3 6 0 1.376202 -1.322495 0.178701 4 6 0 1.109271 -0.701447 1.451138 5 1 0 1.823856 1.214775 2.132532 6 1 0 0.070692 1.258374 1.655740 7 1 0 1.937399 -0.920271 2.180145 8 1 0 0.142096 -1.056131 1.896310 9 6 0 2.552858 0.738655 -0.652056 10 1 0 2.628698 1.085538 -1.713269 11 1 0 3.526984 0.972865 -0.139690 12 6 0 2.470148 -0.844121 -0.626764 13 1 0 2.422080 -1.236369 -1.674024 14 1 0 3.457121 -1.157750 -0.186153 15 1 0 0.734531 -2.134365 -0.181677 16 1 0 0.856608 2.133968 -0.441439 17 6 0 -0.785906 0.672310 -1.321109 18 1 0 -0.354107 1.370581 -2.037128 19 6 0 -0.750253 -0.685950 -1.305989 20 1 0 -0.271248 -1.374701 -2.001179 21 6 0 -1.607079 -1.152892 -0.176958 22 6 0 -1.654695 1.120290 -0.194043 23 8 0 -2.142504 -0.022399 0.473526 24 8 0 -1.915923 -2.241721 0.275187 25 8 0 -1.999275 2.201034 0.251223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1701149 0.7403890 0.5993024 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.8057068862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000956 -0.000640 -0.000233 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.629933272131E-02 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153359 -0.000089385 0.000713855 2 6 -0.000332891 -0.000109892 -0.001425142 3 6 -0.000296473 0.000783759 -0.000786665 4 6 0.000500442 -0.000032321 0.000332732 5 1 -0.000042361 0.000089347 0.000223092 6 1 0.000838957 0.000207115 0.000498018 7 1 0.000128058 0.000013487 -0.000232924 8 1 0.000030242 -0.000224163 0.000975895 9 6 -0.000032120 0.000007532 0.000146359 10 1 0.000028609 -0.000001842 0.000023357 11 1 0.000051048 0.000079482 -0.000070811 12 6 0.000543765 -0.000606482 0.000153397 13 1 -0.000020404 -0.000039532 -0.000052058 14 1 -0.000035626 -0.000015166 0.000031820 15 1 0.000070574 0.000086488 -0.000050791 16 1 0.000154080 -0.000022967 -0.000127191 17 6 -0.000348650 -0.000003179 0.000769091 18 1 -0.000095501 0.000093541 0.000054126 19 6 -0.000367181 -0.000270859 0.000174048 20 1 -0.000096631 0.000041120 -0.000092428 21 6 0.000007448 0.000305078 -0.000227531 22 6 -0.000222407 -0.000030146 0.000020541 23 8 -0.000107267 -0.000096104 -0.000320699 24 8 -0.000139254 0.000282159 -0.000364975 25 8 -0.000369815 -0.000447071 -0.000365116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425142 RMS 0.000352284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001303771 RMS 0.000343616 Search for a saddle point. Step number 37 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01276 0.00042 0.00163 0.00538 0.00883 Eigenvalues --- 0.01150 0.01395 0.01797 0.02180 0.02380 Eigenvalues --- 0.02593 0.03039 0.03214 0.03538 0.03634 Eigenvalues --- 0.03724 0.03794 0.04065 0.04175 0.04501 Eigenvalues --- 0.04868 0.05257 0.05307 0.05700 0.06094 Eigenvalues --- 0.06266 0.06430 0.06849 0.06999 0.07487 Eigenvalues --- 0.07576 0.08735 0.08987 0.09665 0.10167 Eigenvalues --- 0.11794 0.12762 0.13276 0.14665 0.17051 Eigenvalues --- 0.17895 0.22582 0.26501 0.27447 0.28788 Eigenvalues --- 0.31533 0.31656 0.31882 0.31974 0.33291 Eigenvalues --- 0.33736 0.34823 0.35114 0.35404 0.35509 Eigenvalues --- 0.36140 0.37782 0.38803 0.38975 0.41776 Eigenvalues --- 0.43766 0.46670 0.47414 0.54851 0.59219 Eigenvalues --- 0.67790 1.11637 1.20128 1.40114 Eigenvectors required to have negative eigenvalues: R11 R7 D5 D23 D24 1 -0.51499 -0.44473 0.18463 -0.17105 -0.17004 D41 A12 D2 D8 D51 1 -0.15686 0.15677 0.15576 0.15311 0.15275 RFO step: Lambda0=9.126717689D-07 Lambda=-1.58767638D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03894291 RMS(Int)= 0.00052935 Iteration 2 RMS(Cart)= 0.00073684 RMS(Int)= 0.00015349 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00015349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72427 -0.00001 0.00000 -0.00053 -0.00049 2.72378 R2 2.99478 0.00012 0.00000 0.00122 0.00129 2.99607 R3 2.12466 0.00001 0.00000 0.00020 0.00020 2.12486 R4 2.12171 -0.00061 0.00000 -0.00043 -0.00043 2.12128 R5 2.72006 -0.00004 0.00000 -0.00070 -0.00072 2.71934 R6 2.07071 -0.00003 0.00000 -0.00023 -0.00023 2.07049 R7 5.12011 0.00078 0.00000 -0.01487 -0.01488 5.10523 R8 2.72281 0.00010 0.00000 -0.00154 -0.00152 2.72129 R9 2.72169 0.00002 0.00000 0.00043 0.00043 2.72211 R10 2.07074 0.00005 0.00000 -0.00010 -0.00010 2.07064 R11 5.04642 0.00094 0.00000 0.01965 0.01965 5.06607 R12 2.12553 0.00001 0.00000 -0.00005 -0.00005 2.12548 R13 2.12071 -0.00100 0.00000 -0.00203 -0.00203 2.11869 R14 2.11468 -0.00001 0.00000 -0.00049 -0.00049 2.11419 R15 2.12650 -0.00002 0.00000 -0.00012 -0.00012 2.12639 R16 2.99548 -0.00051 0.00000 0.00179 0.00175 2.99723 R17 2.11525 -0.00001 0.00000 0.00024 0.00024 2.11549 R18 2.12677 -0.00001 0.00000 -0.00035 -0.00035 2.12642 R19 2.05860 0.00002 0.00000 0.00015 0.00015 2.05875 R20 2.56778 0.00054 0.00000 -0.00098 -0.00097 2.56681 R21 2.81928 0.00022 0.00000 -0.00015 -0.00014 2.81914 R22 2.05895 0.00001 0.00000 -0.00017 -0.00017 2.05877 R23 2.82000 0.00068 0.00000 0.00023 0.00024 2.82024 R24 2.66433 0.00020 0.00000 0.00089 0.00085 2.66518 R25 2.30312 0.00036 0.00000 -0.00006 -0.00006 2.30305 R26 2.66535 0.00010 0.00000 -0.00064 -0.00068 2.66467 R27 2.30283 0.00045 0.00000 0.00014 0.00014 2.30298 A1 1.95938 0.00003 0.00000 0.00098 0.00069 1.96007 A2 1.94207 -0.00011 0.00000 -0.00080 -0.00075 1.94132 A3 1.94359 0.00036 0.00000 0.00096 0.00106 1.94465 A4 1.81778 0.00018 0.00000 -0.00352 -0.00335 1.81444 A5 1.91156 -0.00037 0.00000 0.00146 0.00147 1.91303 A6 1.88410 -0.00013 0.00000 0.00069 0.00064 1.88474 A7 2.08869 -0.00065 0.00000 -0.00318 -0.00311 2.08558 A8 2.09125 0.00081 0.00000 0.00055 0.00064 2.09190 A9 1.73553 0.00130 0.00000 0.02119 0.02102 1.75655 A10 2.10125 -0.00014 0.00000 0.00227 0.00209 2.10334 A11 1.85492 -0.00066 0.00000 -0.01419 -0.01426 1.84066 A12 1.05404 -0.00007 0.00000 -0.01195 -0.01167 1.04236 A13 2.08453 -0.00071 0.00000 -0.00039 -0.00033 2.08420 A14 2.09590 0.00066 0.00000 -0.00251 -0.00251 2.09339 A15 1.81391 0.00113 0.00000 0.01372 0.01351 1.82742 A16 2.10243 0.00006 0.00000 0.00259 0.00247 2.10490 A17 1.78721 -0.00061 0.00000 -0.02096 -0.02100 1.76621 A18 1.07864 -0.00001 0.00000 -0.00256 -0.00226 1.07638 A19 1.95997 0.00011 0.00000 -0.00106 -0.00142 1.95854 A20 1.81859 0.00017 0.00000 -0.00071 -0.00056 1.81804 A21 1.90271 -0.00023 0.00000 0.00011 0.00018 1.90290 A22 1.93063 -0.00006 0.00000 0.00158 0.00168 1.93232 A23 1.95385 0.00008 0.00000 -0.00059 -0.00050 1.95335 A24 1.89224 -0.00008 0.00000 0.00073 0.00068 1.89292 A25 1.95840 -0.00006 0.00000 0.00258 0.00270 1.96110 A26 1.93078 -0.00005 0.00000 -0.00079 -0.00069 1.93010 A27 1.95944 0.00023 0.00000 -0.00134 -0.00175 1.95769 A28 1.88452 0.00006 0.00000 0.00182 0.00176 1.88628 A29 1.90518 -0.00009 0.00000 -0.00200 -0.00192 1.90326 A30 1.81906 -0.00009 0.00000 -0.00041 -0.00021 1.81885 A31 1.96082 0.00018 0.00000 0.00061 0.00029 1.96110 A32 1.95436 -0.00006 0.00000 -0.00180 -0.00169 1.95267 A33 1.93328 -0.00002 0.00000 0.00248 0.00254 1.93582 A34 1.91476 -0.00013 0.00000 0.00056 0.00057 1.91532 A35 1.81187 -0.00002 0.00000 -0.00159 -0.00139 1.81048 A36 1.88209 0.00003 0.00000 -0.00023 -0.00028 1.88181 A37 1.41259 -0.00020 0.00000 0.02894 0.02927 1.44186 A38 1.79673 -0.00004 0.00000 0.00425 0.00357 1.80030 A39 1.59592 0.00067 0.00000 -0.04214 -0.04196 1.55396 A40 2.26223 0.00023 0.00000 -0.00096 -0.00123 2.26100 A41 2.13519 -0.00019 0.00000 0.00062 0.00092 2.13610 A42 1.88286 -0.00007 0.00000 0.00052 0.00050 1.88336 A43 1.83936 -0.00004 0.00000 -0.00038 -0.00100 1.83836 A44 1.42425 -0.00034 0.00000 -0.00343 -0.00320 1.42105 A45 1.53277 0.00076 0.00000 0.00023 0.00051 1.53328 A46 2.26052 0.00018 0.00000 -0.00027 -0.00025 2.26027 A47 1.88192 -0.00012 0.00000 -0.00017 -0.00019 1.88173 A48 2.13811 -0.00008 0.00000 0.00077 0.00076 2.13887 A49 1.89253 -0.00003 0.00000 -0.00016 -0.00013 1.89240 A50 2.35425 0.00013 0.00000 0.00052 0.00051 2.35476 A51 2.03638 -0.00010 0.00000 -0.00036 -0.00038 2.03601 A52 1.89198 0.00018 0.00000 0.00003 0.00006 1.89204 A53 2.35605 -0.00019 0.00000 -0.00055 -0.00057 2.35549 A54 2.03507 0.00002 0.00000 0.00055 0.00053 2.03560 A55 1.87538 0.00004 0.00000 -0.00017 -0.00019 1.87519 D1 -0.73481 -0.00041 0.00000 0.01845 0.01842 -0.71640 D2 2.33924 -0.00005 0.00000 0.01246 0.01234 2.35158 D3 1.27138 -0.00060 0.00000 0.01446 0.01422 1.28559 D4 1.29480 -0.00023 0.00000 0.01414 0.01417 1.30897 D5 -1.91433 0.00012 0.00000 0.00814 0.00809 -1.90624 D6 -2.98219 -0.00042 0.00000 0.01014 0.00997 -2.97222 D7 -2.88543 -0.00022 0.00000 0.01512 0.01520 -2.87023 D8 0.18862 0.00013 0.00000 0.00912 0.00912 0.19774 D9 -0.87924 -0.00041 0.00000 0.01112 0.01100 -0.86824 D10 -0.09213 0.00005 0.00000 -0.03577 -0.03579 -0.12793 D11 1.99802 0.00014 0.00000 -0.03487 -0.03486 1.96316 D12 -2.26776 0.00003 0.00000 -0.03434 -0.03429 -2.30205 D13 -2.19524 0.00004 0.00000 -0.03313 -0.03318 -2.22842 D14 -0.10509 0.00014 0.00000 -0.03223 -0.03224 -0.13733 D15 1.91231 0.00003 0.00000 -0.03170 -0.03167 1.88065 D16 2.07636 0.00027 0.00000 -0.03277 -0.03285 2.04351 D17 -2.11667 0.00036 0.00000 -0.03187 -0.03192 -2.14859 D18 -0.09927 0.00025 0.00000 -0.03134 -0.03134 -0.13061 D19 2.98236 0.00044 0.00000 0.02128 0.02116 3.00352 D20 -1.19504 0.00044 0.00000 0.02481 0.02476 -1.17028 D21 0.82894 0.00044 0.00000 0.02296 0.02298 0.85192 D22 -0.09129 0.00005 0.00000 0.02738 0.02733 -0.06396 D23 2.01448 0.00004 0.00000 0.03091 0.03094 2.04542 D24 -2.24472 0.00004 0.00000 0.02906 0.02916 -2.21556 D25 1.04007 -0.00038 0.00000 0.00637 0.00650 1.04657 D26 -3.13733 -0.00039 0.00000 0.00990 0.01010 -3.12723 D27 -1.11335 -0.00039 0.00000 0.00806 0.00832 -1.10503 D28 2.85850 0.00043 0.00000 0.05214 0.05199 2.91048 D29 -1.17764 0.00064 0.00000 0.05590 0.05604 -1.12161 D30 0.71984 0.00073 0.00000 0.04630 0.04653 0.76637 D31 -1.24574 0.00005 0.00000 0.05282 0.05248 -1.19326 D32 1.00130 0.00026 0.00000 0.05658 0.05653 1.05783 D33 2.89879 0.00035 0.00000 0.04698 0.04703 2.94581 D34 0.78095 0.00022 0.00000 0.06182 0.06168 0.84263 D35 3.02799 0.00042 0.00000 0.06558 0.06573 3.09372 D36 -1.35771 0.00051 0.00000 0.05598 0.05622 -1.30148 D37 0.83657 0.00031 0.00000 0.01603 0.01602 0.85259 D38 -1.18705 0.00006 0.00000 0.01656 0.01652 -1.17054 D39 2.98371 0.00016 0.00000 0.01493 0.01482 2.99853 D40 -2.27766 0.00003 0.00000 0.02848 0.02853 -2.24913 D41 1.98190 -0.00022 0.00000 0.02901 0.02903 2.01093 D42 -0.13053 -0.00012 0.00000 0.02738 0.02734 -0.10319 D43 -1.13917 0.00062 0.00000 0.03269 0.03289 -1.10628 D44 3.12039 0.00037 0.00000 0.03322 0.03339 -3.12941 D45 1.00797 0.00047 0.00000 0.03159 0.03169 1.03966 D46 -0.74252 -0.00039 0.00000 0.02557 0.02551 -0.71701 D47 -2.90656 -0.00032 0.00000 0.02574 0.02584 -2.88073 D48 1.27495 -0.00031 0.00000 0.02554 0.02558 1.30053 D49 2.37161 -0.00010 0.00000 0.01299 0.01283 2.38444 D50 0.20757 -0.00003 0.00000 0.01316 0.01316 0.22072 D51 -1.89411 -0.00002 0.00000 0.01296 0.01290 -1.88120 D52 1.24751 0.00024 0.00000 0.02752 0.02723 1.27475 D53 -0.91653 0.00031 0.00000 0.02769 0.02756 -0.88897 D54 -3.01821 0.00032 0.00000 0.02749 0.02731 -2.99090 D55 1.02000 -0.00043 0.00000 0.04086 0.04071 1.06071 D56 -3.01532 -0.00033 0.00000 0.03976 0.03968 -2.97564 D57 -0.86312 -0.00052 0.00000 0.04099 0.04081 -0.82231 D58 -1.16088 0.00013 0.00000 0.04480 0.04482 -1.11606 D59 1.08698 0.00024 0.00000 0.04370 0.04379 1.13078 D60 -3.04401 0.00005 0.00000 0.04492 0.04493 -2.99907 D61 3.06100 -0.00023 0.00000 0.03148 0.03143 3.09243 D62 -0.97432 -0.00012 0.00000 0.03038 0.03040 -0.94392 D63 1.17788 -0.00031 0.00000 0.03161 0.03154 1.20942 D64 -0.08361 0.00002 0.00000 -0.04293 -0.04294 -0.12655 D65 2.10228 -0.00002 0.00000 -0.04441 -0.04451 2.05778 D66 -2.17323 -0.00004 0.00000 -0.04524 -0.04529 -2.21852 D67 -2.26657 0.00000 0.00000 -0.04384 -0.04376 -2.31033 D68 -0.08068 -0.00003 0.00000 -0.04532 -0.04532 -0.12600 D69 1.92698 -0.00006 0.00000 -0.04615 -0.04610 1.88088 D70 2.00674 0.00002 0.00000 -0.04484 -0.04481 1.96193 D71 -2.09055 -0.00001 0.00000 -0.04632 -0.04638 -2.13693 D72 -0.08289 -0.00004 0.00000 -0.04715 -0.04716 -0.13005 D73 0.06456 -0.00016 0.00000 -0.04817 -0.04828 0.01628 D74 -1.53693 0.00027 0.00000 -0.04321 -0.04311 -1.58004 D75 1.68246 0.00062 0.00000 -0.04810 -0.04812 1.63434 D76 1.61577 -0.00040 0.00000 -0.00681 -0.00703 1.60874 D77 0.01428 0.00003 0.00000 -0.00185 -0.00186 0.01242 D78 -3.04952 0.00038 0.00000 -0.00673 -0.00686 -3.05639 D79 -1.60765 -0.00085 0.00000 -0.00413 -0.00423 -1.61187 D80 3.07405 -0.00043 0.00000 0.00083 0.00094 3.07499 D81 0.01025 -0.00008 0.00000 -0.00405 -0.00407 0.00619 D82 -1.82997 -0.00012 0.00000 0.01381 0.01419 -1.81578 D83 1.29702 0.00021 0.00000 0.01613 0.01644 1.31346 D84 3.05388 -0.00033 0.00000 0.00642 0.00643 3.06031 D85 -0.10232 0.00000 0.00000 0.00874 0.00869 -0.09363 D86 -0.01313 0.00006 0.00000 0.00407 0.00400 -0.00913 D87 3.11386 0.00039 0.00000 0.00639 0.00625 3.12011 D88 1.83662 0.00026 0.00000 0.00243 0.00195 1.83857 D89 -1.29822 -0.00007 0.00000 0.00271 0.00232 -1.29589 D90 -0.00415 0.00006 0.00000 0.00276 0.00285 -0.00129 D91 -3.13898 -0.00027 0.00000 0.00305 0.00322 -3.13576 D92 -3.07459 0.00037 0.00000 -0.00165 -0.00168 -3.07627 D93 0.07376 0.00004 0.00000 -0.00137 -0.00131 0.07245 D94 -0.00415 -0.00002 0.00000 -0.00017 -0.00030 -0.00445 D95 3.13208 0.00024 0.00000 -0.00039 -0.00059 3.13150 D96 0.01030 -0.00002 0.00000 -0.00227 -0.00214 0.00816 D97 -3.11974 -0.00028 0.00000 -0.00409 -0.00392 -3.12366 Item Value Threshold Converged? Maximum Force 0.001304 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.145581 0.001800 NO RMS Displacement 0.038991 0.001200 NO Predicted change in Energy=-8.708572D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.539994 -0.802823 -0.752114 2 6 0 1.480446 -1.310260 0.082989 3 6 0 1.527222 1.370418 -0.000301 4 6 0 2.626305 0.779942 -0.719388 5 1 0 3.547105 -1.137146 -0.380229 6 1 0 2.428760 -1.152168 -1.813088 7 1 0 3.601187 0.991768 -0.199959 8 1 0 2.693369 1.164172 -1.770515 9 6 0 1.251037 -0.718357 1.374415 10 1 0 0.319414 -1.103390 1.859704 11 1 0 2.115483 -0.926213 2.064115 12 6 0 1.181449 0.864586 1.303371 13 1 0 0.169657 1.213679 1.631426 14 1 0 1.928387 1.199728 2.075354 15 1 0 0.939227 2.171666 -0.461705 16 1 0 0.814502 -2.093282 -0.296289 17 6 0 -0.680493 -0.659099 -1.401875 18 1 0 -1.183421 -1.335658 -0.711792 19 6 0 -0.649682 0.698802 -1.413439 20 1 0 -1.112917 1.408385 -0.728735 21 6 0 0.083209 1.128460 -2.640444 22 6 0 0.038517 -1.144623 -2.615476 23 8 0 0.482900 -0.024453 -3.347648 24 8 0 0.394502 2.202474 -3.125084 25 8 0 0.314604 -2.240272 -3.072115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441364 0.000000 3 C 2.512749 2.682379 0.000000 4 C 1.585454 2.515103 1.440046 0.000000 5 H 1.124430 2.124999 3.242245 2.153631 0.000000 6 H 1.122533 2.125888 3.234564 2.228958 1.817692 7 H 2.156748 3.142759 2.117680 1.124753 2.137217 8 H 2.220300 3.321065 2.129811 1.121160 2.820961 9 C 2.488106 1.439013 2.515771 2.918951 2.919947 10 H 3.441353 2.132488 3.322370 3.939594 3.928922 11 H 2.850716 2.115567 3.143625 3.304511 2.840573 12 C 2.975049 2.511710 1.440481 2.487233 3.526722 13 H 3.919954 3.238224 2.128399 3.427765 4.580425 14 H 3.518358 3.235770 2.120946 2.910995 3.756476 15 H 3.390336 3.565589 1.095733 2.202165 4.213776 16 H 2.202359 1.095654 3.548633 3.423019 2.896267 17 C 3.288524 2.701573 3.310190 3.670360 4.375486 18 H 3.761564 2.780020 3.895723 4.357733 4.746285 19 C 3.586958 3.288324 2.680847 3.349684 4.695876 20 H 4.270099 3.843886 2.739050 3.791676 5.321371 21 C 3.651225 3.913658 3.018953 3.206129 4.715944 22 C 3.137886 3.064035 3.921838 3.741089 4.160117 23 O 3.402101 3.797061 3.773726 3.485540 4.408289 24 O 4.389298 4.879581 3.426317 3.576580 5.350346 25 O 3.521509 3.489813 4.893217 4.472246 4.348816 6 7 8 9 10 6 H 0.000000 7 H 2.928008 0.000000 8 H 2.331793 1.822224 0.000000 9 C 3.425697 3.305509 3.938887 0.000000 10 H 4.235696 4.404763 4.894486 1.118784 0.000000 11 H 3.896396 3.318433 4.405457 1.125236 1.816326 12 C 3.916044 2.851545 3.438667 1.586064 2.219356 13 H 4.750311 3.895974 4.236128 2.228947 2.333098 14 H 4.571845 2.831705 3.921374 2.151550 2.817739 15 H 3.884947 2.923474 2.409366 3.438139 4.061909 16 H 2.406699 4.158416 4.039120 2.207314 2.423490 17 C 3.174849 4.743706 3.852682 3.382619 3.440219 18 H 3.780790 5.345218 4.732817 3.264951 2.987482 19 C 3.614224 4.430378 3.394123 3.659673 3.860117 20 H 4.502857 4.761927 3.953828 3.812421 3.880799 21 C 3.374521 4.283786 2.751543 4.570958 5.028746 22 C 2.521338 4.805362 3.618388 4.191794 4.484176 23 O 2.722680 4.545807 2.964178 4.834193 5.320465 24 O 4.136806 4.506106 2.863166 5.432348 5.981847 25 O 2.690497 5.431113 4.352347 4.792157 5.061162 11 12 13 14 15 11 H 0.000000 12 C 2.158266 0.000000 13 H 2.924483 1.119469 0.000000 14 H 2.134187 1.125253 1.813946 0.000000 15 H 4.166558 2.209666 2.427174 2.891327 0.000000 16 H 2.937024 3.382683 3.881739 4.208247 4.269977 17 C 4.461157 3.620332 3.664828 4.727855 3.394207 18 H 4.330828 3.807174 3.717608 4.886688 4.107250 19 C 4.730771 3.280485 3.194936 4.366812 2.366381 20 H 4.865483 3.112762 2.693189 4.141978 2.205719 21 C 5.521295 4.102371 4.273594 5.064436 2.562801 22 C 5.124457 4.549788 4.859522 5.574179 4.055586 23 O 5.724131 4.786475 5.140259 5.744301 3.655111 24 O 6.299068 4.692595 4.863400 5.513879 2.718688 25 O 5.599177 5.434745 5.837301 6.397995 5.164261 16 17 18 19 20 16 H 0.000000 17 C 2.348236 0.000000 18 H 2.176771 1.089443 0.000000 19 C 3.344785 1.358299 2.217254 0.000000 20 H 4.020400 2.216888 2.745001 1.089455 0.000000 21 C 4.050861 2.304921 3.375786 1.492407 2.272379 22 C 2.623115 1.491823 2.270163 2.305802 3.376897 23 O 3.701460 2.354207 3.382843 2.355208 3.385019 24 O 5.160620 3.509083 4.564231 2.506209 2.940302 25 O 2.824308 2.505999 2.938287 3.509873 4.565297 21 22 23 24 25 21 C 0.000000 22 C 2.273659 0.000000 23 O 1.410354 1.410083 0.000000 24 O 1.218723 3.404333 2.239766 0.000000 25 O 3.404150 1.218684 2.239218 4.443780 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.050140 0.814134 1.392781 2 6 0 1.396865 1.355702 0.102813 3 6 0 1.405065 -1.326567 0.125763 4 6 0 1.153196 -0.767558 1.428760 5 1 0 1.774533 1.151228 2.183960 6 1 0 0.020513 1.131811 1.707471 7 1 0 2.014711 -0.971561 2.122478 8 1 0 0.219980 -1.184279 1.889686 9 6 0 2.513028 0.805481 -0.619818 10 1 0 2.589937 1.212946 -1.658921 11 1 0 3.478244 1.027077 -0.085579 12 6 0 2.460080 -0.778256 -0.687431 13 1 0 2.379337 -1.108683 -1.753972 14 1 0 3.469169 -1.095887 -0.303970 15 1 0 0.772105 -2.136594 -0.253512 16 1 0 0.769903 2.132311 -0.349132 17 6 0 -0.792198 0.677570 -1.327794 18 1 0 -0.367807 1.379087 -2.045186 19 6 0 -0.757061 -0.680260 -1.321455 20 1 0 -0.287691 -1.364686 -2.027262 21 6 0 -1.593412 -1.153331 -0.179527 22 6 0 -1.644392 1.119747 -0.185962 23 8 0 -2.119181 -0.025954 0.485066 24 8 0 -1.892752 -2.244221 0.273949 25 8 0 -1.985666 2.198582 0.266630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1645855 0.7476095 0.6056982 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 482.3717491054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.012107 -0.002356 -0.004382 Ang= -1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.637685737070E-02 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000688280 -0.000038607 0.000784768 2 6 -0.000686785 0.000316150 -0.001172979 3 6 -0.000629924 0.000262833 -0.000521523 4 6 0.000758831 -0.000033731 0.000508390 5 1 -0.000022870 -0.000004723 0.000096471 6 1 0.000850754 0.000128537 0.000397701 7 1 0.000080338 0.000079285 -0.000159333 8 1 0.000119234 -0.000283477 0.000346760 9 6 0.000087214 0.000144395 0.000367428 10 1 -0.000004346 -0.000006215 -0.000007860 11 1 0.000019003 0.000057242 -0.000010767 12 6 0.000415843 -0.000436628 0.000162715 13 1 0.000010418 0.000042917 0.000007139 14 1 0.000009516 -0.000040820 -0.000005027 15 1 -0.000148077 0.000028019 0.000021288 16 1 0.000333414 -0.000541216 0.000135187 17 6 -0.000491001 -0.000281240 0.000708581 18 1 0.000029629 -0.000038261 0.000061322 19 6 0.000063492 0.000345598 0.000005198 20 1 -0.000137468 0.000121415 -0.000142265 21 6 -0.000091360 0.000326998 -0.000201931 22 6 -0.000601546 -0.000131049 -0.000361690 23 8 -0.000213596 0.000202935 -0.000320837 24 8 -0.000133213 0.000248654 -0.000321902 25 8 -0.000305782 -0.000469011 -0.000376835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001172979 RMS 0.000351755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001371543 RMS 0.000383344 Search for a saddle point. Step number 38 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01269 0.00037 0.00208 0.00584 0.00873 Eigenvalues --- 0.01135 0.01395 0.01789 0.02147 0.02377 Eigenvalues --- 0.02595 0.03041 0.03213 0.03522 0.03634 Eigenvalues --- 0.03723 0.03794 0.04062 0.04175 0.04498 Eigenvalues --- 0.04847 0.05259 0.05290 0.05691 0.06093 Eigenvalues --- 0.06258 0.06427 0.06834 0.06998 0.07485 Eigenvalues --- 0.07576 0.08732 0.08981 0.09664 0.10163 Eigenvalues --- 0.11774 0.12759 0.13254 0.14623 0.17052 Eigenvalues --- 0.17895 0.22564 0.26499 0.27452 0.28788 Eigenvalues --- 0.31534 0.31656 0.31880 0.31974 0.33289 Eigenvalues --- 0.33733 0.34824 0.35112 0.35402 0.35508 Eigenvalues --- 0.36139 0.37780 0.38800 0.38981 0.41770 Eigenvalues --- 0.43756 0.46635 0.47398 0.54827 0.59209 Eigenvalues --- 0.67804 1.11593 1.20129 1.39970 Eigenvectors required to have negative eigenvalues: R11 R7 D5 D23 D24 1 -0.51780 -0.44505 0.18050 -0.16916 -0.16833 D41 A12 D51 D40 D2 1 -0.16183 0.15676 0.15642 -0.15222 0.15175 RFO step: Lambda0=3.479082413D-07 Lambda=-4.57440547D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00536353 RMS(Int)= 0.00001163 Iteration 2 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72378 0.00041 0.00000 0.00008 0.00008 2.72386 R2 2.99607 0.00009 0.00000 -0.00022 -0.00022 2.99586 R3 2.12486 0.00001 0.00000 -0.00023 -0.00023 2.12464 R4 2.12128 -0.00050 0.00000 0.00020 0.00020 2.12148 R5 2.71934 0.00017 0.00000 0.00048 0.00048 2.71982 R6 2.07049 0.00014 0.00000 0.00024 0.00024 2.07073 R7 5.10523 0.00137 0.00000 0.00946 0.00947 5.11470 R8 2.72129 0.00057 0.00000 0.00101 0.00101 2.72230 R9 2.72211 -0.00001 0.00000 0.00053 0.00053 2.72264 R10 2.07064 0.00009 0.00000 0.00012 0.00012 2.07075 R11 5.06607 0.00077 0.00000 -0.00390 -0.00391 5.06216 R12 2.12548 0.00001 0.00000 -0.00022 -0.00022 2.12525 R13 2.11869 -0.00042 0.00000 0.00012 0.00012 2.11881 R14 2.11419 0.00000 0.00000 -0.00009 -0.00009 2.11410 R15 2.12639 0.00000 0.00000 0.00001 0.00001 2.12639 R16 2.99723 -0.00056 0.00000 -0.00084 -0.00084 2.99639 R17 2.11549 0.00001 0.00000 0.00018 0.00018 2.11567 R18 2.12642 -0.00001 0.00000 -0.00009 -0.00009 2.12633 R19 2.05875 0.00005 0.00000 -0.00014 -0.00014 2.05861 R20 2.56681 0.00105 0.00000 0.00084 0.00084 2.56765 R21 2.81914 0.00041 0.00000 0.00052 0.00052 2.81966 R22 2.05877 0.00005 0.00000 0.00021 0.00021 2.05899 R23 2.82024 0.00048 0.00000 0.00031 0.00031 2.82055 R24 2.66518 0.00008 0.00000 -0.00004 -0.00003 2.66515 R25 2.30305 0.00031 0.00000 -0.00003 -0.00003 2.30302 R26 2.66467 0.00031 0.00000 0.00004 0.00004 2.66471 R27 2.30298 0.00049 0.00000 0.00008 0.00008 2.30306 A1 1.96007 -0.00004 0.00000 -0.00127 -0.00127 1.95880 A2 1.94132 -0.00008 0.00000 0.00079 0.00079 1.94212 A3 1.94465 0.00038 0.00000 -0.00035 -0.00035 1.94430 A4 1.81444 0.00025 0.00000 0.00107 0.00107 1.81551 A5 1.91303 -0.00035 0.00000 -0.00076 -0.00076 1.91226 A6 1.88474 -0.00019 0.00000 0.00067 0.00067 1.88541 A7 2.08558 -0.00060 0.00000 -0.00015 -0.00015 2.08543 A8 2.09190 0.00078 0.00000 -0.00162 -0.00163 2.09027 A9 1.75655 0.00132 0.00000 0.00328 0.00328 1.75984 A10 2.10334 -0.00015 0.00000 0.00184 0.00184 2.10517 A11 1.84066 -0.00072 0.00000 -0.00223 -0.00223 1.83843 A12 1.04236 0.00012 0.00000 -0.00039 -0.00038 1.04199 A13 2.08420 -0.00063 0.00000 0.00004 0.00004 2.08424 A14 2.09339 0.00075 0.00000 0.00114 0.00112 2.09451 A15 1.82742 0.00124 0.00000 0.00694 0.00694 1.83436 A16 2.10490 -0.00010 0.00000 -0.00103 -0.00102 2.10388 A17 1.76621 -0.00052 0.00000 -0.00589 -0.00590 1.76031 A18 1.07638 -0.00022 0.00000 0.00256 0.00256 1.07894 A19 1.95854 0.00005 0.00000 0.00036 0.00036 1.95890 A20 1.81804 0.00020 0.00000 0.00103 0.00104 1.81907 A21 1.90290 -0.00033 0.00000 -0.00206 -0.00206 1.90084 A22 1.93232 -0.00014 0.00000 0.00008 0.00008 1.93239 A23 1.95335 0.00028 0.00000 -0.00004 -0.00004 1.95331 A24 1.89292 -0.00008 0.00000 0.00068 0.00068 1.89360 A25 1.96110 -0.00004 0.00000 0.00027 0.00028 1.96138 A26 1.93010 -0.00005 0.00000 -0.00011 -0.00011 1.92999 A27 1.95769 0.00018 0.00000 -0.00089 -0.00090 1.95679 A28 1.88628 0.00004 0.00000 0.00046 0.00046 1.88674 A29 1.90326 -0.00007 0.00000 0.00019 0.00019 1.90345 A30 1.81885 -0.00008 0.00000 0.00012 0.00012 1.81897 A31 1.96110 0.00021 0.00000 0.00001 -0.00001 1.96110 A32 1.95267 -0.00010 0.00000 -0.00085 -0.00085 1.95182 A33 1.93582 -0.00001 0.00000 0.00065 0.00065 1.93647 A34 1.91532 -0.00007 0.00000 0.00015 0.00015 1.91548 A35 1.81048 -0.00006 0.00000 0.00028 0.00028 1.81076 A36 1.88181 0.00003 0.00000 -0.00014 -0.00014 1.88167 A37 1.44186 -0.00035 0.00000 0.00132 0.00133 1.44319 A38 1.80030 -0.00013 0.00000 -0.00251 -0.00252 1.79778 A39 1.55396 0.00110 0.00000 0.00256 0.00256 1.55652 A40 2.26100 0.00029 0.00000 0.00259 0.00260 2.26360 A41 2.13610 -0.00012 0.00000 -0.00186 -0.00186 2.13424 A42 1.88336 -0.00021 0.00000 -0.00086 -0.00086 1.88250 A43 1.83836 -0.00009 0.00000 0.00167 0.00166 1.84002 A44 1.42105 -0.00044 0.00000 0.00226 0.00226 1.42331 A45 1.53328 0.00097 0.00000 -0.00237 -0.00236 1.53091 A46 2.26027 0.00022 0.00000 0.00030 0.00030 2.26057 A47 1.88173 -0.00006 0.00000 0.00060 0.00060 1.88233 A48 2.13887 -0.00018 0.00000 -0.00106 -0.00106 2.13781 A49 1.89240 0.00001 0.00000 -0.00036 -0.00036 1.89204 A50 2.35476 0.00007 0.00000 0.00033 0.00033 2.35509 A51 2.03601 -0.00008 0.00000 0.00003 0.00003 2.03604 A52 1.89204 0.00007 0.00000 0.00040 0.00040 1.89244 A53 2.35549 -0.00010 0.00000 -0.00003 -0.00003 2.35546 A54 2.03560 0.00003 0.00000 -0.00038 -0.00038 2.03522 A55 1.87519 0.00018 0.00000 0.00024 0.00024 1.87543 D1 -0.71640 -0.00047 0.00000 -0.00104 -0.00104 -0.71743 D2 2.35158 0.00008 0.00000 -0.00002 -0.00002 2.35156 D3 1.28559 -0.00071 0.00000 -0.00155 -0.00155 1.28404 D4 1.30897 -0.00024 0.00000 0.00001 0.00001 1.30898 D5 -1.90624 0.00031 0.00000 0.00103 0.00103 -1.90521 D6 -2.97222 -0.00047 0.00000 -0.00050 -0.00050 -2.97273 D7 -2.87023 -0.00028 0.00000 0.00116 0.00116 -2.86907 D8 0.19774 0.00027 0.00000 0.00218 0.00218 0.19992 D9 -0.86824 -0.00051 0.00000 0.00065 0.00065 -0.86759 D10 -0.12793 0.00013 0.00000 -0.00194 -0.00194 -0.12987 D11 1.96316 0.00011 0.00000 -0.00103 -0.00102 1.96213 D12 -2.30205 -0.00003 0.00000 -0.00064 -0.00064 -2.30269 D13 -2.22842 0.00009 0.00000 -0.00289 -0.00289 -2.23130 D14 -0.13733 0.00007 0.00000 -0.00197 -0.00197 -0.13930 D15 1.88065 -0.00007 0.00000 -0.00158 -0.00158 1.87907 D16 2.04351 0.00034 0.00000 -0.00386 -0.00386 2.03965 D17 -2.14859 0.00032 0.00000 -0.00294 -0.00294 -2.15154 D18 -0.13061 0.00018 0.00000 -0.00256 -0.00256 -0.13317 D19 3.00352 0.00050 0.00000 0.00525 0.00525 3.00877 D20 -1.17028 0.00049 0.00000 0.00595 0.00595 -1.16433 D21 0.85192 0.00048 0.00000 0.00547 0.00547 0.85739 D22 -0.06396 -0.00009 0.00000 0.00438 0.00437 -0.05958 D23 2.04542 -0.00010 0.00000 0.00507 0.00507 2.05049 D24 -2.21556 -0.00011 0.00000 0.00459 0.00460 -2.21097 D25 1.04657 -0.00033 0.00000 0.00280 0.00280 1.04937 D26 -3.12723 -0.00034 0.00000 0.00349 0.00350 -3.12373 D27 -1.10503 -0.00035 0.00000 0.00301 0.00302 -1.10201 D28 2.91048 0.00031 0.00000 -0.00644 -0.00644 2.90405 D29 -1.12161 0.00053 0.00000 -0.00357 -0.00357 -1.12518 D30 0.76637 0.00057 0.00000 -0.00399 -0.00399 0.76238 D31 -1.19326 -0.00005 0.00000 -0.00601 -0.00601 -1.19927 D32 1.05783 0.00017 0.00000 -0.00315 -0.00315 1.05469 D33 2.94581 0.00021 0.00000 -0.00357 -0.00357 2.94224 D34 0.84263 0.00015 0.00000 -0.00274 -0.00274 0.83989 D35 3.09372 0.00037 0.00000 0.00012 0.00013 3.09385 D36 -1.30148 0.00041 0.00000 -0.00030 -0.00030 -1.30178 D37 0.85259 0.00032 0.00000 0.00050 0.00050 0.85309 D38 -1.17054 0.00013 0.00000 -0.00106 -0.00106 -1.17160 D39 2.99853 0.00014 0.00000 -0.00196 -0.00196 2.99657 D40 -2.24913 0.00000 0.00000 -0.00363 -0.00363 -2.25276 D41 2.01093 -0.00019 0.00000 -0.00519 -0.00519 2.00574 D42 -0.10319 -0.00019 0.00000 -0.00609 -0.00609 -0.10928 D43 -1.10628 0.00040 0.00000 0.00292 0.00292 -1.10335 D44 -3.12941 0.00021 0.00000 0.00136 0.00136 -3.12804 D45 1.03966 0.00022 0.00000 0.00046 0.00046 1.04012 D46 -0.71701 -0.00046 0.00000 0.00388 0.00388 -0.71313 D47 -2.88073 -0.00045 0.00000 0.00433 0.00433 -2.87639 D48 1.30053 -0.00042 0.00000 0.00464 0.00464 1.30517 D49 2.38444 -0.00012 0.00000 0.00808 0.00808 2.39252 D50 0.22072 -0.00011 0.00000 0.00853 0.00853 0.22926 D51 -1.88120 -0.00007 0.00000 0.00885 0.00884 -1.87236 D52 1.27475 0.00042 0.00000 0.00834 0.00834 1.28309 D53 -0.88897 0.00043 0.00000 0.00880 0.00880 -0.88018 D54 -2.99090 0.00047 0.00000 0.00911 0.00911 -2.98180 D55 1.06071 -0.00041 0.00000 -0.00674 -0.00675 1.05396 D56 -2.97564 -0.00029 0.00000 -0.00586 -0.00587 -2.98151 D57 -0.82231 -0.00061 0.00000 -0.00679 -0.00680 -0.82910 D58 -1.11606 0.00000 0.00000 -0.00703 -0.00702 -1.12308 D59 1.13078 0.00012 0.00000 -0.00615 -0.00614 1.12463 D60 -2.99907 -0.00020 0.00000 -0.00707 -0.00707 -3.00614 D61 3.09243 -0.00016 0.00000 -0.00866 -0.00866 3.08378 D62 -0.94392 -0.00004 0.00000 -0.00778 -0.00777 -0.95169 D63 1.20942 -0.00036 0.00000 -0.00871 -0.00870 1.20072 D64 -0.12655 0.00006 0.00000 -0.00585 -0.00585 -0.13240 D65 2.05778 0.00003 0.00000 -0.00685 -0.00685 2.05093 D66 -2.21852 0.00000 0.00000 -0.00680 -0.00680 -2.22532 D67 -2.31033 0.00003 0.00000 -0.00571 -0.00571 -2.31604 D68 -0.12600 0.00000 0.00000 -0.00671 -0.00671 -0.13271 D69 1.88088 -0.00003 0.00000 -0.00666 -0.00666 1.87422 D70 1.96193 0.00005 0.00000 -0.00639 -0.00638 1.95554 D71 -2.13693 0.00002 0.00000 -0.00738 -0.00738 -2.14432 D72 -0.13005 0.00000 0.00000 -0.00734 -0.00734 -0.13738 D73 0.01628 -0.00010 0.00000 0.00413 0.00413 0.02041 D74 -1.58004 0.00049 0.00000 -0.00035 -0.00034 -1.58038 D75 1.63434 0.00091 0.00000 0.00228 0.00228 1.63662 D76 1.60874 -0.00060 0.00000 0.00444 0.00444 1.61318 D77 0.01242 -0.00001 0.00000 -0.00003 -0.00003 0.01239 D78 -3.05639 0.00041 0.00000 0.00259 0.00259 -3.05379 D79 -1.61187 -0.00119 0.00000 0.00243 0.00243 -1.60944 D80 3.07499 -0.00060 0.00000 -0.00205 -0.00205 3.07294 D81 0.00619 -0.00018 0.00000 0.00058 0.00058 0.00677 D82 -1.81578 -0.00006 0.00000 0.00226 0.00227 -1.81352 D83 1.31346 0.00021 0.00000 0.00126 0.00126 1.31473 D84 3.06031 -0.00037 0.00000 -0.00119 -0.00119 3.05912 D85 -0.09363 -0.00009 0.00000 -0.00220 -0.00219 -0.09582 D86 -0.00913 0.00015 0.00000 0.00040 0.00040 -0.00873 D87 3.12011 0.00042 0.00000 -0.00060 -0.00060 3.11951 D88 1.83857 0.00037 0.00000 -0.00036 -0.00037 1.83820 D89 -1.29589 -0.00006 0.00000 -0.00131 -0.00132 -1.29721 D90 -0.00129 0.00015 0.00000 -0.00138 -0.00138 -0.00267 D91 -3.13576 -0.00027 0.00000 -0.00233 -0.00233 -3.13809 D92 -3.07627 0.00052 0.00000 0.00096 0.00096 -3.07531 D93 0.07245 0.00009 0.00000 0.00001 0.00001 0.07246 D94 -0.00445 -0.00006 0.00000 0.00161 0.00161 -0.00284 D95 3.13150 0.00028 0.00000 0.00236 0.00236 3.13385 D96 0.00816 -0.00005 0.00000 -0.00126 -0.00126 0.00690 D97 -3.12366 -0.00026 0.00000 -0.00047 -0.00046 -3.12412 Item Value Threshold Converged? Maximum Force 0.001372 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.023584 0.001800 NO RMS Displacement 0.005367 0.001200 NO Predicted change in Energy=-2.276037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545476 -0.806530 -0.748987 2 6 0 1.483455 -1.311037 0.084819 3 6 0 1.529189 1.368500 -0.005008 4 6 0 2.631622 0.776172 -0.718489 5 1 0 3.551613 -1.141341 -0.375273 6 1 0 2.434823 -1.156627 -1.809886 7 1 0 3.604409 0.989981 -0.196209 8 1 0 2.701812 1.156607 -1.770862 9 6 0 1.252497 -0.716501 1.375040 10 1 0 0.322297 -1.103014 1.861768 11 1 0 2.118153 -0.919371 2.064713 12 6 0 1.177877 0.865516 1.298593 13 1 0 0.162713 1.212271 1.618945 14 1 0 1.918523 1.205968 2.074236 15 1 0 0.944838 2.171520 -0.468109 16 1 0 0.818480 -2.094417 -0.295790 17 6 0 -0.682903 -0.660074 -1.401363 18 1 0 -1.185179 -1.340573 -0.714805 19 6 0 -0.651511 0.698283 -1.409009 20 1 0 -1.114490 1.406402 -0.722441 21 6 0 0.078517 1.132133 -2.636448 22 6 0 0.033982 -1.141220 -2.618300 23 8 0 0.477689 -0.018690 -3.347304 24 8 0 0.387213 2.207611 -3.119455 25 8 0 0.309667 -2.235234 -3.079200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441405 0.000000 3 C 2.513384 2.681433 0.000000 4 C 1.585339 2.513968 1.440578 0.000000 5 H 1.124310 2.125503 3.244472 2.154307 0.000000 6 H 1.122639 2.125759 3.233268 2.228360 1.818122 7 H 2.157395 3.141991 2.118106 1.124635 2.139482 8 H 2.218688 3.319219 2.130301 1.121225 2.819644 9 C 2.488250 1.439266 2.515615 2.917691 2.920620 10 H 3.441869 2.132864 3.324128 3.939803 3.928652 11 H 2.848199 2.115709 3.140856 3.299201 2.838593 12 C 2.976347 2.510778 1.440760 2.487966 3.530428 13 H 3.919211 3.234963 2.128119 3.427725 4.582690 14 H 3.523323 3.237651 2.121617 2.914198 3.765228 15 H 3.392597 3.567077 1.095796 2.203389 4.216508 16 H 2.201489 1.095782 3.547035 3.421468 2.895633 17 C 3.296888 2.706583 3.310328 3.676302 4.383561 18 H 3.768840 2.786014 3.900087 4.364470 4.753123 19 C 3.594554 3.290436 2.678780 3.355868 4.703093 20 H 4.277046 3.845187 2.739559 3.798758 5.327667 21 C 3.661531 3.917681 3.014099 3.213040 4.726943 22 C 3.148642 3.071914 3.919647 3.746120 4.171918 23 O 3.412870 3.802787 3.768406 3.490258 4.420670 24 O 4.400258 4.883647 3.421695 3.584833 5.362783 25 O 3.531279 3.498990 4.891297 4.475824 4.360967 6 7 8 9 10 6 H 0.000000 7 H 2.929131 0.000000 8 H 2.328917 1.822630 0.000000 9 C 3.425691 3.303391 3.937734 0.000000 10 H 4.236353 4.403198 4.895302 1.118735 0.000000 11 H 3.894751 3.311547 4.400224 1.125239 1.816593 12 C 3.915560 2.852714 3.439283 1.585619 2.219075 13 H 4.746688 3.897367 4.235672 2.228739 2.333447 14 H 4.575459 2.836157 3.924381 2.151361 2.815045 15 H 3.885483 2.922889 2.411259 3.439842 4.066750 16 H 2.405099 4.157502 4.036327 2.208777 2.425723 17 C 3.183343 4.749328 3.859165 3.384874 3.443058 18 H 3.786483 5.351689 4.739184 3.270961 2.994603 19 C 3.623100 4.434955 3.403788 3.657566 3.858880 20 H 4.511017 4.766375 3.965570 3.809038 3.878100 21 C 3.387300 4.290325 2.762520 4.570308 5.028843 22 C 2.533339 4.812119 3.621530 4.196657 4.489498 23 O 2.736590 4.552274 2.968706 4.836093 5.323000 24 O 4.150395 4.514238 2.877618 5.431357 5.981391 25 O 2.700155 5.437736 4.351860 4.799556 5.069048 11 12 13 14 15 11 H 0.000000 12 C 2.157979 0.000000 13 H 2.926833 1.119564 0.000000 14 H 2.134715 1.125205 1.813890 0.000000 15 H 4.164788 2.209342 2.426453 2.888576 0.000000 16 H 2.939703 3.381187 3.876909 4.209473 4.271285 17 C 4.463947 3.616585 3.652808 4.725391 3.396826 18 H 4.337641 3.808495 3.712171 4.888414 4.114927 19 C 4.728064 3.271963 3.177366 4.358419 2.367288 20 H 4.860805 3.103560 2.674140 4.130465 2.211543 21 C 5.519936 4.094415 4.256981 5.057828 2.555882 22 C 5.130652 4.547256 4.848684 5.575005 4.053052 23 O 5.726453 4.780841 5.126217 5.741854 3.647603 24 O 6.296806 4.684605 4.847014 5.506599 2.709591 25 O 5.609096 5.434474 5.829190 6.402202 5.161464 16 17 18 19 20 16 H 0.000000 17 C 2.352399 0.000000 18 H 2.181399 1.089367 0.000000 19 C 3.346536 1.358741 2.218931 0.000000 20 H 4.021708 2.217550 2.747895 1.089568 0.000000 21 C 4.054238 2.305906 3.376968 1.492573 2.271985 22 C 2.630223 1.492100 2.269226 2.305658 3.376929 23 O 3.706280 2.354789 3.382684 2.355022 3.384646 24 O 5.163964 3.510073 4.565563 2.506520 2.939851 25 O 2.833036 2.506284 2.936894 3.509832 4.565528 21 22 23 24 25 21 C 0.000000 22 C 2.273862 0.000000 23 O 1.410336 1.410105 0.000000 24 O 1.218706 3.404498 2.239759 0.000000 25 O 3.404205 1.218727 2.239012 4.443704 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060389 0.821283 1.392785 2 6 0 1.402296 1.355848 0.098572 3 6 0 1.400292 -1.325394 0.130508 4 6 0 1.159174 -0.760449 1.433568 5 1 0 1.788695 1.160065 2.179468 6 1 0 0.032349 1.142048 1.709902 7 1 0 2.024131 -0.965658 2.122438 8 1 0 0.226602 -1.170824 1.901593 9 6 0 2.514062 0.799386 -0.626557 10 1 0 2.590578 1.205386 -1.666210 11 1 0 3.481599 1.016081 -0.094506 12 6 0 2.451721 -0.783648 -0.692170 13 1 0 2.359159 -1.114756 -1.757638 14 1 0 3.462436 -1.106829 -0.317876 15 1 0 0.765055 -2.137399 -0.240829 16 1 0 0.774361 2.132419 -0.352398 17 6 0 -0.794928 0.677103 -1.328701 18 1 0 -0.374570 1.379866 -2.047133 19 6 0 -0.757862 -0.681103 -1.319708 20 1 0 -0.289597 -1.366629 -2.025358 21 6 0 -1.593203 -1.154013 -0.176758 22 6 0 -1.647191 1.119186 -0.186523 23 8 0 -2.119080 -0.026246 0.487050 24 8 0 -1.892338 -2.244622 0.277483 25 8 0 -1.989743 2.197998 0.265273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1634882 0.7466908 0.6054382 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 482.2490742451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001152 -0.000873 0.000236 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.641384508867E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401459 0.000230879 0.000720796 2 6 -0.000623099 -0.000033175 -0.001032606 3 6 -0.000252339 0.000247914 -0.000414298 4 6 0.000288338 0.000071222 0.000444735 5 1 -0.000020194 0.000017017 0.000103452 6 1 0.000840542 0.000073723 0.000452009 7 1 0.000077717 0.000039164 -0.000130509 8 1 0.000154060 -0.000108939 0.000447088 9 6 0.000107933 -0.000021255 0.000056792 10 1 -0.000002501 0.000003011 -0.000009938 11 1 0.000002877 -0.000001900 -0.000011536 12 6 0.000361621 -0.000348527 0.000006047 13 1 0.000033973 0.000070258 0.000034203 14 1 0.000040544 -0.000044039 -0.000019617 15 1 -0.000084122 -0.000087512 -0.000080635 16 1 0.000212015 -0.000363121 0.000262329 17 6 -0.000208519 0.000258222 0.000166687 18 1 0.000073742 0.000118821 0.000218935 19 6 -0.000093901 -0.000059619 0.000050569 20 1 -0.000036978 0.000022339 -0.000092535 21 6 -0.000153035 -0.000035244 -0.000087255 22 6 -0.000375051 -0.000114024 -0.000177042 23 8 -0.000273567 0.000194103 -0.000315597 24 8 -0.000123658 0.000269178 -0.000282079 25 8 -0.000347857 -0.000398494 -0.000309995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032606 RMS 0.000275912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001103147 RMS 0.000332404 Search for a saddle point. Step number 39 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01277 0.00082 0.00365 0.00645 0.00826 Eigenvalues --- 0.01088 0.01395 0.01758 0.02114 0.02380 Eigenvalues --- 0.02591 0.03037 0.03199 0.03363 0.03634 Eigenvalues --- 0.03719 0.03794 0.04061 0.04176 0.04499 Eigenvalues --- 0.04787 0.05191 0.05278 0.05687 0.06035 Eigenvalues --- 0.06252 0.06426 0.06784 0.06998 0.07485 Eigenvalues --- 0.07579 0.08739 0.08979 0.09668 0.10159 Eigenvalues --- 0.11705 0.12747 0.13248 0.14616 0.17030 Eigenvalues --- 0.17900 0.22559 0.26492 0.27431 0.28783 Eigenvalues --- 0.31534 0.31656 0.31879 0.31974 0.33287 Eigenvalues --- 0.33732 0.34815 0.35111 0.35401 0.35506 Eigenvalues --- 0.36139 0.37779 0.38785 0.38980 0.41746 Eigenvalues --- 0.43751 0.46629 0.47394 0.54802 0.59183 Eigenvalues --- 0.67813 1.11228 1.20121 1.38585 Eigenvectors required to have negative eigenvalues: R11 R7 D23 D24 D5 1 0.49521 0.46987 0.20015 0.19816 -0.18194 D22 A12 D2 D8 D41 1 0.16674 -0.16181 -0.15491 -0.14856 0.14051 RFO step: Lambda0=4.698150751D-06 Lambda=-1.05337107D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02230269 RMS(Int)= 0.00025053 Iteration 2 RMS(Cart)= 0.00031583 RMS(Int)= 0.00007826 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72386 0.00032 0.00000 0.00208 0.00207 2.72593 R2 2.99586 0.00010 0.00000 -0.00318 -0.00323 2.99262 R3 2.12464 0.00001 0.00000 -0.00021 -0.00021 2.12443 R4 2.12148 -0.00053 0.00000 -0.00026 -0.00026 2.12122 R5 2.71982 -0.00016 0.00000 0.00122 0.00127 2.72108 R6 2.07073 0.00004 0.00000 0.00025 0.00025 2.07098 R7 5.11470 0.00109 0.00000 0.00760 0.00768 5.12238 R8 2.72230 0.00007 0.00000 0.00140 0.00136 2.72366 R9 2.72264 -0.00014 0.00000 0.00233 0.00229 2.72494 R10 2.07075 0.00001 0.00000 -0.00022 -0.00022 2.07053 R11 5.06216 0.00074 0.00000 -0.02981 -0.02986 5.03230 R12 2.12525 0.00001 0.00000 0.00029 0.00029 2.12554 R13 2.11881 -0.00045 0.00000 0.00011 0.00011 2.11892 R14 2.11410 0.00000 0.00000 -0.00021 -0.00021 2.11389 R15 2.12639 0.00000 0.00000 0.00021 0.00021 2.12660 R16 2.99639 -0.00045 0.00000 -0.00347 -0.00346 2.99292 R17 2.11567 0.00000 0.00000 0.00055 0.00055 2.11622 R18 2.12633 0.00000 0.00000 0.00008 0.00008 2.12641 R19 2.05861 0.00003 0.00000 -0.00003 -0.00003 2.05857 R20 2.56765 0.00042 0.00000 0.00105 0.00107 2.56872 R21 2.81966 0.00025 0.00000 0.00026 0.00025 2.81991 R22 2.05899 -0.00003 0.00000 -0.00006 -0.00006 2.05892 R23 2.82055 0.00029 0.00000 0.00048 0.00046 2.82102 R24 2.66515 -0.00001 0.00000 -0.00096 -0.00094 2.66421 R25 2.30302 0.00032 0.00000 0.00029 0.00029 2.30331 R26 2.66471 0.00017 0.00000 0.00066 0.00068 2.66540 R27 2.30306 0.00040 0.00000 0.00016 0.00016 2.30322 A1 1.95880 -0.00001 0.00000 -0.00051 -0.00071 1.95809 A2 1.94212 -0.00008 0.00000 0.00295 0.00303 1.94514 A3 1.94430 0.00034 0.00000 -0.00259 -0.00257 1.94173 A4 1.81551 0.00022 0.00000 0.00273 0.00280 1.81830 A5 1.91226 -0.00030 0.00000 0.00021 0.00026 1.91252 A6 1.88541 -0.00019 0.00000 -0.00252 -0.00255 1.88286 A7 2.08543 -0.00059 0.00000 -0.00341 -0.00339 2.08203 A8 2.09027 0.00082 0.00000 0.00127 0.00116 2.09143 A9 1.75984 0.00110 0.00000 0.01252 0.01252 1.77235 A10 2.10517 -0.00020 0.00000 0.00249 0.00257 2.10774 A11 1.83843 -0.00060 0.00000 -0.01381 -0.01385 1.82457 A12 1.04199 0.00013 0.00000 0.00757 0.00764 1.04963 A13 2.08424 -0.00053 0.00000 -0.00252 -0.00240 2.08184 A14 2.09451 0.00059 0.00000 0.00108 0.00067 2.09518 A15 1.83436 0.00109 0.00000 0.02917 0.02922 1.86358 A16 2.10388 -0.00005 0.00000 0.00197 0.00213 2.10601 A17 1.76031 -0.00050 0.00000 -0.02633 -0.02642 1.73389 A18 1.07894 -0.00015 0.00000 0.01332 0.01350 1.09243 A19 1.95890 0.00004 0.00000 -0.00074 -0.00099 1.95791 A20 1.81907 0.00017 0.00000 0.00181 0.00193 1.82100 A21 1.90084 -0.00019 0.00000 -0.00115 -0.00113 1.89971 A22 1.93239 -0.00012 0.00000 -0.00288 -0.00286 1.92954 A23 1.95331 0.00019 0.00000 0.00107 0.00117 1.95448 A24 1.89360 -0.00009 0.00000 0.00204 0.00201 1.89561 A25 1.96138 -0.00004 0.00000 0.00146 0.00153 1.96290 A26 1.92999 -0.00005 0.00000 -0.00196 -0.00190 1.92809 A27 1.95679 0.00017 0.00000 -0.00242 -0.00266 1.95413 A28 1.88674 0.00003 0.00000 0.00073 0.00069 1.88743 A29 1.90345 -0.00007 0.00000 -0.00011 -0.00002 1.90343 A30 1.81897 -0.00004 0.00000 0.00245 0.00252 1.82149 A31 1.96110 0.00019 0.00000 0.00084 0.00052 1.96161 A32 1.95182 -0.00006 0.00000 -0.00283 -0.00274 1.94908 A33 1.93647 -0.00005 0.00000 0.00058 0.00066 1.93713 A34 1.91548 -0.00008 0.00000 0.00231 0.00242 1.91790 A35 1.81076 -0.00002 0.00000 0.00060 0.00070 1.81147 A36 1.88167 0.00002 0.00000 -0.00129 -0.00134 1.88033 A37 1.44319 -0.00038 0.00000 0.00478 0.00477 1.44796 A38 1.79778 -0.00005 0.00000 -0.00461 -0.00466 1.79312 A39 1.55652 0.00096 0.00000 -0.00232 -0.00226 1.55426 A40 2.26360 0.00013 0.00000 0.00063 0.00062 2.26422 A41 2.13424 -0.00011 0.00000 -0.00040 -0.00038 2.13386 A42 1.88250 -0.00006 0.00000 -0.00013 -0.00014 1.88236 A43 1.84002 -0.00006 0.00000 0.00567 0.00557 1.84559 A44 1.42331 -0.00042 0.00000 0.00548 0.00554 1.42885 A45 1.53091 0.00089 0.00000 -0.00179 -0.00178 1.52914 A46 2.26057 0.00019 0.00000 -0.00003 -0.00013 2.26044 A47 1.88233 -0.00010 0.00000 -0.00017 -0.00015 1.88218 A48 2.13781 -0.00011 0.00000 -0.00058 -0.00056 2.13725 A49 1.89204 0.00010 0.00000 0.00014 0.00011 1.89215 A50 2.35509 -0.00001 0.00000 0.00086 0.00087 2.35597 A51 2.03604 -0.00009 0.00000 -0.00099 -0.00098 2.03506 A52 1.89244 0.00005 0.00000 -0.00023 -0.00024 1.89220 A53 2.35546 -0.00013 0.00000 0.00055 0.00056 2.35602 A54 2.03522 0.00009 0.00000 -0.00031 -0.00030 2.03492 A55 1.87543 0.00002 0.00000 0.00043 0.00044 1.87587 D1 -0.71743 -0.00042 0.00000 0.01365 0.01366 -0.70378 D2 2.35156 0.00002 0.00000 0.01929 0.01926 2.37082 D3 1.28404 -0.00066 0.00000 0.00380 0.00372 1.28776 D4 1.30898 -0.00021 0.00000 0.01865 0.01867 1.32766 D5 -1.90521 0.00023 0.00000 0.02429 0.02428 -1.88093 D6 -2.97273 -0.00044 0.00000 0.00880 0.00874 -2.96399 D7 -2.86907 -0.00027 0.00000 0.01569 0.01574 -2.85332 D8 0.19992 0.00017 0.00000 0.02132 0.02135 0.22127 D9 -0.86759 -0.00051 0.00000 0.00584 0.00581 -0.86178 D10 -0.12987 0.00011 0.00000 -0.03029 -0.03023 -0.16010 D11 1.96213 0.00009 0.00000 -0.03304 -0.03300 1.92913 D12 -2.30269 -0.00002 0.00000 -0.03030 -0.03023 -2.33291 D13 -2.23130 0.00008 0.00000 -0.03526 -0.03524 -2.26655 D14 -0.13930 0.00006 0.00000 -0.03801 -0.03801 -0.17731 D15 1.87907 -0.00005 0.00000 -0.03527 -0.03524 1.84383 D16 2.03965 0.00032 0.00000 -0.03385 -0.03385 2.00579 D17 -2.15154 0.00030 0.00000 -0.03660 -0.03662 -2.18816 D18 -0.13317 0.00019 0.00000 -0.03386 -0.03385 -0.16702 D19 3.00877 0.00039 0.00000 0.02059 0.02056 3.02933 D20 -1.16433 0.00037 0.00000 0.02115 0.02115 -1.14318 D21 0.85739 0.00039 0.00000 0.02147 0.02145 0.87884 D22 -0.05958 -0.00009 0.00000 0.01497 0.01497 -0.04462 D23 2.05049 -0.00012 0.00000 0.01552 0.01556 2.06605 D24 -2.21097 -0.00009 0.00000 0.01584 0.01585 -2.19511 D25 1.04937 -0.00025 0.00000 0.01655 0.01652 1.06589 D26 -3.12373 -0.00028 0.00000 0.01710 0.01711 -3.10663 D27 -1.10201 -0.00026 0.00000 0.01742 0.01740 -1.08461 D28 2.90405 0.00046 0.00000 0.01243 0.01247 2.91652 D29 -1.12518 0.00052 0.00000 0.01390 0.01392 -1.11126 D30 0.76238 0.00068 0.00000 0.01293 0.01297 0.77535 D31 -1.19927 0.00006 0.00000 0.00860 0.00856 -1.19072 D32 1.05469 0.00012 0.00000 0.01008 0.01000 1.06468 D33 2.94224 0.00028 0.00000 0.00911 0.00905 2.95129 D34 0.83989 0.00014 0.00000 0.01871 0.01867 0.85856 D35 3.09385 0.00020 0.00000 0.02018 0.02011 3.11396 D36 -1.30178 0.00036 0.00000 0.01921 0.01917 -1.28261 D37 0.85309 0.00028 0.00000 0.01461 0.01463 0.86772 D38 -1.17160 0.00012 0.00000 0.01466 0.01465 -1.15694 D39 2.99657 0.00020 0.00000 0.01334 0.01329 3.00986 D40 -2.25276 0.00000 0.00000 -0.00221 -0.00215 -2.25491 D41 2.00574 -0.00016 0.00000 -0.00215 -0.00212 2.00362 D42 -0.10928 -0.00009 0.00000 -0.00348 -0.00349 -0.11277 D43 -1.10335 0.00040 0.00000 0.02815 0.02830 -1.07505 D44 -3.12804 0.00024 0.00000 0.02821 0.02833 -3.09971 D45 1.04012 0.00032 0.00000 0.02689 0.02696 1.06709 D46 -0.71313 -0.00044 0.00000 0.02055 0.02054 -0.69259 D47 -2.87639 -0.00043 0.00000 0.01903 0.01905 -2.85734 D48 1.30517 -0.00038 0.00000 0.02220 0.02216 1.32734 D49 2.39252 -0.00014 0.00000 0.03744 0.03740 2.42992 D50 0.22926 -0.00013 0.00000 0.03592 0.03591 0.26516 D51 -1.87236 -0.00008 0.00000 0.03909 0.03902 -1.83334 D52 1.28309 0.00031 0.00000 0.03693 0.03697 1.32006 D53 -0.88018 0.00032 0.00000 0.03541 0.03548 -0.84470 D54 -2.98180 0.00037 0.00000 0.03858 0.03860 -2.94320 D55 1.05396 -0.00035 0.00000 -0.00549 -0.00565 1.04831 D56 -2.98151 -0.00026 0.00000 -0.00406 -0.00424 -2.98575 D57 -0.82910 -0.00049 0.00000 -0.00508 -0.00526 -0.83436 D58 -1.12308 0.00002 0.00000 -0.00279 -0.00263 -1.12571 D59 1.12463 0.00011 0.00000 -0.00136 -0.00122 1.12341 D60 -3.00614 -0.00012 0.00000 -0.00238 -0.00224 -3.00838 D61 3.08378 -0.00018 0.00000 -0.01733 -0.01714 3.06664 D62 -0.95169 -0.00009 0.00000 -0.01589 -0.01573 -0.96742 D63 1.20072 -0.00033 0.00000 -0.01692 -0.01675 1.18397 D64 -0.13240 0.00002 0.00000 -0.03613 -0.03612 -0.16852 D65 2.05093 0.00001 0.00000 -0.03746 -0.03749 2.01344 D66 -2.22532 -0.00001 0.00000 -0.03763 -0.03761 -2.26293 D67 -2.31604 0.00001 0.00000 -0.03622 -0.03620 -2.35224 D68 -0.13271 0.00000 0.00000 -0.03755 -0.03756 -0.17027 D69 1.87422 -0.00002 0.00000 -0.03772 -0.03769 1.83653 D70 1.95554 0.00002 0.00000 -0.03824 -0.03825 1.91729 D71 -2.14432 0.00001 0.00000 -0.03958 -0.03962 -2.18393 D72 -0.13738 0.00000 0.00000 -0.03974 -0.03974 -0.17712 D73 0.02041 -0.00005 0.00000 -0.00614 -0.00608 0.01433 D74 -1.58038 0.00050 0.00000 -0.01815 -0.01809 -1.59847 D75 1.63662 0.00087 0.00000 -0.00624 -0.00619 1.63043 D76 1.61318 -0.00057 0.00000 -0.00351 -0.00351 1.60967 D77 0.01239 -0.00002 0.00000 -0.01552 -0.01552 -0.00313 D78 -3.05379 0.00035 0.00000 -0.00361 -0.00363 -3.05742 D79 -1.60944 -0.00105 0.00000 -0.00205 -0.00204 -1.61149 D80 3.07294 -0.00050 0.00000 -0.01406 -0.01405 3.05889 D81 0.00677 -0.00013 0.00000 -0.00215 -0.00216 0.00461 D82 -1.81352 -0.00016 0.00000 0.00971 0.00974 -1.80377 D83 1.31473 0.00015 0.00000 0.01121 0.01123 1.32596 D84 3.05912 -0.00033 0.00000 0.00548 0.00548 3.06460 D85 -0.09582 -0.00002 0.00000 0.00697 0.00697 -0.08886 D86 -0.00873 0.00009 0.00000 0.00409 0.00409 -0.00464 D87 3.11951 0.00041 0.00000 0.00558 0.00558 3.12508 D88 1.83820 0.00035 0.00000 0.00491 0.00483 1.84303 D89 -1.29721 -0.00004 0.00000 0.00434 0.00427 -1.29294 D90 -0.00267 0.00013 0.00000 -0.00047 -0.00045 -0.00312 D91 -3.13809 -0.00026 0.00000 -0.00104 -0.00101 -3.13910 D92 -3.07531 0.00045 0.00000 0.01040 0.01040 -3.06491 D93 0.07246 0.00007 0.00000 0.00982 0.00984 0.08230 D94 -0.00284 -0.00007 0.00000 0.00302 0.00300 0.00016 D95 3.13385 0.00024 0.00000 0.00348 0.00345 3.13731 D96 0.00690 -0.00001 0.00000 -0.00431 -0.00429 0.00261 D97 -3.12412 -0.00026 0.00000 -0.00550 -0.00548 -3.12960 Item Value Threshold Converged? Maximum Force 0.001103 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.106216 0.001800 NO RMS Displacement 0.022330 0.001200 NO Predicted change in Energy=-5.300011D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.559643 -0.804143 -0.753831 2 6 0 1.494746 -1.312811 0.075660 3 6 0 1.532086 1.366368 -0.017906 4 6 0 2.653088 0.775972 -0.705021 5 1 0 3.565327 -1.150875 -0.390237 6 1 0 2.442900 -1.141365 -1.818098 7 1 0 3.609409 0.981386 -0.149680 8 1 0 2.756311 1.165194 -1.751504 9 6 0 1.260476 -0.716962 1.365426 10 1 0 0.341651 -1.118485 1.861267 11 1 0 2.135805 -0.900280 2.048510 12 6 0 1.153671 0.860823 1.278442 13 1 0 0.122245 1.189220 1.565485 14 1 0 1.862315 1.221907 2.074447 15 1 0 0.966116 2.178213 -0.488115 16 1 0 0.836004 -2.101331 -0.305556 17 6 0 -0.692053 -0.655503 -1.384977 18 1 0 -1.192273 -1.331604 -0.692625 19 6 0 -0.649034 0.703091 -1.394214 20 1 0 -1.109015 1.415899 -0.710542 21 6 0 0.075630 1.129358 -2.627771 22 6 0 0.008999 -1.143708 -2.608474 23 8 0 0.459930 -0.025155 -3.339853 24 8 0 0.389748 2.201259 -3.115599 25 8 0 0.267039 -2.240130 -3.074059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442499 0.000000 3 C 2.511688 2.681072 0.000000 4 C 1.583628 2.512814 1.441298 0.000000 5 H 1.124199 2.128519 3.257178 2.154995 0.000000 6 H 1.122503 2.124785 3.218540 2.226949 1.816238 7 H 2.157573 3.128245 2.116801 1.124788 2.146240 8 H 2.216376 3.327249 2.131798 1.121284 2.805660 9 C 2.487305 1.439936 2.515481 2.907743 2.929672 10 H 3.443405 2.134428 3.335104 3.939231 3.932227 11 H 2.835841 2.115012 3.126059 3.264864 2.837926 12 C 2.979765 2.507529 1.441974 2.487886 3.556333 13 H 3.910707 3.219238 2.127477 3.425074 4.599533 14 H 3.548281 3.248854 2.123172 2.923974 3.821650 15 H 3.391811 3.575547 1.095678 2.204360 4.224725 16 H 2.203311 1.095915 3.548550 3.426403 2.891323 17 C 3.315714 2.710646 3.302066 3.701544 4.400021 18 H 3.789305 2.794760 3.893126 4.385069 4.770625 19 C 3.602423 3.289404 2.662977 3.374064 4.712324 20 H 4.288300 3.852732 2.730863 3.816144 5.342322 21 C 3.663387 3.909811 2.998139 3.234987 4.731174 22 C 3.171875 3.072558 3.915522 3.781469 4.191431 23 O 3.420984 3.794026 3.757817 3.520524 4.428428 24 O 4.395319 4.873791 3.405537 3.600699 5.361781 25 O 3.563924 3.505413 4.893592 4.516906 4.389543 6 7 8 9 10 6 H 0.000000 7 H 2.941162 0.000000 8 H 2.328707 1.824117 0.000000 9 C 3.422437 3.270691 3.936406 0.000000 10 H 4.237157 4.373970 4.908960 1.118623 0.000000 11 H 3.886269 3.247186 4.369362 1.125349 1.817048 12 C 3.906332 2.843364 3.441173 1.583787 2.217368 13 H 4.718654 3.891696 4.235717 2.229153 2.336905 14 H 4.590647 2.838473 3.929421 2.150380 2.799161 15 H 3.869024 2.921289 2.413950 3.450261 4.096068 16 H 2.406540 4.149605 4.055679 2.211071 2.430122 17 C 3.201809 4.765285 3.916694 3.373553 3.438167 18 H 3.810166 5.357319 4.790255 3.260267 2.986755 19 C 3.625155 4.445295 3.455079 3.643953 3.859761 20 H 4.514685 4.771467 4.010885 3.804370 3.891238 21 C 3.378716 4.318614 2.820492 4.556137 5.027428 22 C 2.559018 4.850221 3.689600 4.188101 4.482173 23 O 2.737487 4.594513 3.035317 4.822772 5.316109 24 O 4.131836 4.544335 2.921439 5.417912 5.982658 25 O 2.742096 5.486492 4.420617 4.797498 5.061729 11 12 13 14 15 11 H 0.000000 12 C 2.158490 0.000000 13 H 2.941725 1.119856 0.000000 14 H 2.139894 1.125248 1.813272 0.000000 15 H 4.156893 2.211654 2.430535 2.878267 0.000000 16 H 2.945103 3.374065 3.852008 4.214456 4.285412 17 C 4.454832 3.577672 3.573696 4.692236 3.403503 18 H 4.333124 3.767664 3.630643 4.848465 4.125443 19 C 4.709403 3.227648 3.096936 4.313659 2.367638 20 H 4.848290 3.063317 2.597631 4.077083 2.221884 21 C 5.498305 4.061131 4.193942 5.031070 2.543854 22 C 5.125433 4.520678 4.783023 5.564231 4.055509 23 O 5.710417 4.753407 5.064690 5.730314 3.639158 24 O 6.271864 4.657031 4.796699 5.483079 2.690056 25 O 5.614998 5.417221 5.771202 6.406069 5.166969 16 17 18 19 20 16 H 0.000000 17 C 2.364428 0.000000 18 H 2.203681 1.089350 0.000000 19 C 3.354891 1.359306 2.219756 0.000000 20 H 4.039557 2.217978 2.748822 1.089535 0.000000 21 C 4.050704 2.306427 3.377677 1.492818 2.271840 22 C 2.627624 1.492234 2.269105 2.306100 3.376935 23 O 3.695795 2.354984 3.382958 2.354921 3.384007 24 O 5.158271 3.510902 4.566696 2.507337 2.940642 25 O 2.829770 2.506771 2.937046 3.510501 4.565773 21 22 23 24 25 21 C 0.000000 22 C 2.274124 0.000000 23 O 1.409840 1.410466 0.000000 24 O 1.218858 3.404548 2.238779 0.000000 25 O 3.404300 1.218809 2.239189 4.443277 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072027 0.809876 1.408642 2 6 0 1.394316 1.360285 0.114817 3 6 0 1.396176 -1.320783 0.118759 4 6 0 1.196923 -0.768598 1.435091 5 1 0 1.796697 1.156704 2.195018 6 1 0 0.040659 1.111106 1.733530 7 1 0 2.092706 -0.966227 2.085987 8 1 0 0.289241 -1.195398 1.936322 9 6 0 2.499563 0.812805 -0.628223 10 1 0 2.577089 1.242685 -1.658034 11 1 0 3.469626 1.009102 -0.092633 12 6 0 2.420106 -0.765623 -0.731332 13 1 0 2.281165 -1.071073 -1.799729 14 1 0 3.442054 -1.107357 -0.407258 15 1 0 0.761617 -2.141542 -0.233662 16 1 0 0.760912 2.143044 -0.317755 17 6 0 -0.798319 0.679283 -1.326082 18 1 0 -0.381285 1.385270 -2.043262 19 6 0 -0.752749 -0.679230 -1.317198 20 1 0 -0.289918 -1.361996 -2.029031 21 6 0 -1.583291 -1.157233 -0.172551 22 6 0 -1.653882 1.115766 -0.184042 23 8 0 -2.114321 -0.033127 0.492312 24 8 0 -1.876235 -2.249311 0.282603 25 8 0 -2.007667 2.191989 0.265488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1599663 0.7476502 0.6073158 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 482.2449497994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002596 -0.002896 -0.001991 Ang= -0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.647502718840E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000370770 0.000225791 0.000229389 2 6 -0.000376474 -0.000169238 -0.000894549 3 6 -0.000070569 0.000394965 -0.000074456 4 6 -0.000077974 -0.000060865 0.000389503 5 1 -0.000113830 0.000085125 0.000373264 6 1 0.000669461 -0.000083380 0.000155271 7 1 0.000133755 0.000031192 -0.000260682 8 1 0.000177424 -0.000060826 0.000694303 9 6 0.000035977 -0.000116063 -0.000236858 10 1 -0.000035595 0.000029812 -0.000049357 11 1 -0.000041360 -0.000006780 0.000036654 12 6 0.000191413 -0.000091561 -0.000134695 13 1 0.000053081 0.000054579 0.000085118 14 1 0.000096736 -0.000073170 -0.000050338 15 1 -0.000149945 -0.000163064 -0.000059005 16 1 0.000197595 -0.000074200 0.000215560 17 6 0.000623732 0.000084220 0.000116495 18 1 0.000106509 0.000177039 0.000157469 19 6 0.000008052 -0.000062086 -0.000342642 20 1 0.000256787 -0.000000027 0.000135399 21 6 -0.000302906 -0.000037214 -0.000000375 22 6 -0.000168835 0.000184090 0.000160911 23 8 -0.000364007 -0.000361591 -0.000399667 24 8 -0.000195869 0.000323261 -0.000105050 25 8 -0.000282387 -0.000230011 -0.000141665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894549 RMS 0.000250117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000934143 RMS 0.000255689 Search for a saddle point. Step number 40 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01217 0.00085 0.00186 0.00660 0.00838 Eigenvalues --- 0.01077 0.01392 0.01750 0.02090 0.02378 Eigenvalues --- 0.02587 0.03035 0.03204 0.03348 0.03635 Eigenvalues --- 0.03716 0.03792 0.04062 0.04178 0.04494 Eigenvalues --- 0.04784 0.05156 0.05268 0.05684 0.06031 Eigenvalues --- 0.06240 0.06422 0.06778 0.06992 0.07484 Eigenvalues --- 0.07577 0.08738 0.08969 0.09667 0.10154 Eigenvalues --- 0.11618 0.12733 0.13221 0.14560 0.17019 Eigenvalues --- 0.17892 0.22537 0.26470 0.27413 0.28774 Eigenvalues --- 0.31530 0.31656 0.31875 0.31973 0.33284 Eigenvalues --- 0.33727 0.34809 0.35107 0.35399 0.35505 Eigenvalues --- 0.36137 0.37778 0.38776 0.38975 0.41730 Eigenvalues --- 0.43721 0.46581 0.47373 0.54733 0.59154 Eigenvalues --- 0.67796 1.10945 1.20119 1.37667 Eigenvectors required to have negative eigenvalues: R11 R7 D23 D24 D5 1 -0.51576 -0.45580 -0.19706 -0.19464 0.17923 A12 D22 D41 D40 D2 1 0.16611 -0.16319 -0.15985 -0.15226 0.15000 RFO step: Lambda0=2.727867531D-07 Lambda=-3.19316470D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01430892 RMS(Int)= 0.00009406 Iteration 2 RMS(Cart)= 0.00012110 RMS(Int)= 0.00002316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72593 -0.00022 0.00000 -0.00024 -0.00024 2.72569 R2 2.99262 0.00011 0.00000 -0.00100 -0.00100 2.99162 R3 2.12443 -0.00001 0.00000 0.00027 0.00027 2.12470 R4 2.12122 -0.00019 0.00000 -0.00008 -0.00008 2.12115 R5 2.72108 -0.00028 0.00000 0.00017 0.00018 2.72127 R6 2.07098 -0.00014 0.00000 -0.00045 -0.00045 2.07053 R7 5.12238 0.00018 0.00000 -0.00134 -0.00133 5.12105 R8 2.72366 -0.00011 0.00000 -0.00047 -0.00048 2.72318 R9 2.72494 -0.00031 0.00000 0.00044 0.00043 2.72537 R10 2.07053 -0.00002 0.00000 -0.00029 -0.00029 2.07024 R11 5.03230 0.00041 0.00000 -0.00842 -0.00844 5.02386 R12 2.12554 -0.00001 0.00000 0.00027 0.00027 2.12581 R13 2.11892 -0.00065 0.00000 -0.00154 -0.00154 2.11738 R14 2.11389 0.00000 0.00000 -0.00010 -0.00010 2.11379 R15 2.12660 -0.00001 0.00000 0.00013 0.00013 2.12673 R16 2.99292 -0.00028 0.00000 -0.00038 -0.00038 2.99254 R17 2.11622 -0.00001 0.00000 0.00011 0.00011 2.11633 R18 2.12641 0.00000 0.00000 0.00000 0.00000 2.12641 R19 2.05857 -0.00006 0.00000 -0.00005 -0.00005 2.05853 R20 2.56872 0.00019 0.00000 -0.00032 -0.00032 2.56840 R21 2.81991 -0.00017 0.00000 -0.00042 -0.00042 2.81949 R22 2.05892 -0.00002 0.00000 -0.00015 -0.00015 2.05877 R23 2.82102 0.00002 0.00000 0.00039 0.00039 2.82141 R24 2.66421 0.00028 0.00000 0.00060 0.00061 2.66482 R25 2.30331 0.00028 0.00000 0.00003 0.00003 2.30334 R26 2.66540 -0.00011 0.00000 -0.00035 -0.00035 2.66505 R27 2.30322 0.00020 0.00000 0.00012 0.00012 2.30333 A1 1.95809 0.00001 0.00000 -0.00005 -0.00014 1.95795 A2 1.94514 -0.00019 0.00000 -0.00076 -0.00074 1.94441 A3 1.94173 0.00027 0.00000 0.00072 0.00075 1.94248 A4 1.81830 0.00010 0.00000 -0.00086 -0.00083 1.81748 A5 1.91252 -0.00013 0.00000 0.00141 0.00143 1.91395 A6 1.88286 -0.00007 0.00000 -0.00055 -0.00056 1.88230 A7 2.08203 -0.00039 0.00000 -0.00265 -0.00267 2.07936 A8 2.09143 0.00059 0.00000 0.00236 0.00235 2.09378 A9 1.77235 0.00073 0.00000 0.00364 0.00362 1.77598 A10 2.10774 -0.00019 0.00000 0.00035 0.00037 2.10812 A11 1.82457 -0.00044 0.00000 -0.00582 -0.00582 1.81875 A12 1.04963 0.00009 0.00000 0.00432 0.00434 1.05397 A13 2.08184 -0.00037 0.00000 -0.00197 -0.00196 2.07988 A14 2.09518 0.00042 0.00000 0.00084 0.00081 2.09599 A15 1.86358 0.00065 0.00000 0.01154 0.01152 1.87510 A16 2.10601 -0.00004 0.00000 0.00116 0.00117 2.10718 A17 1.73389 -0.00034 0.00000 -0.01161 -0.01162 1.72227 A18 1.09243 -0.00005 0.00000 0.00248 0.00253 1.09496 A19 1.95791 0.00006 0.00000 0.00007 -0.00004 1.95787 A20 1.82100 0.00013 0.00000 -0.00022 -0.00019 1.82082 A21 1.89971 -0.00011 0.00000 0.00045 0.00048 1.90020 A22 1.92954 -0.00005 0.00000 -0.00038 -0.00036 1.92918 A23 1.95448 0.00012 0.00000 0.00007 0.00010 1.95458 A24 1.89561 -0.00015 0.00000 0.00001 -0.00001 1.89560 A25 1.96290 -0.00006 0.00000 0.00084 0.00086 1.96377 A26 1.92809 -0.00004 0.00000 -0.00091 -0.00088 1.92721 A27 1.95413 0.00021 0.00000 0.00023 0.00013 1.95426 A28 1.88743 0.00003 0.00000 0.00034 0.00032 1.88775 A29 1.90343 -0.00008 0.00000 -0.00057 -0.00054 1.90290 A30 1.82149 -0.00007 0.00000 0.00002 0.00005 1.82153 A31 1.96161 0.00006 0.00000 -0.00082 -0.00093 1.96068 A32 1.94908 0.00001 0.00000 -0.00036 -0.00032 1.94876 A33 1.93713 -0.00003 0.00000 0.00074 0.00076 1.93789 A34 1.91790 -0.00004 0.00000 0.00125 0.00128 1.91917 A35 1.81147 -0.00001 0.00000 -0.00027 -0.00023 1.81124 A36 1.88033 0.00001 0.00000 -0.00050 -0.00052 1.87981 A37 1.44796 -0.00043 0.00000 0.00187 0.00189 1.44986 A38 1.79312 0.00009 0.00000 0.00083 0.00079 1.79391 A39 1.55426 0.00074 0.00000 -0.00237 -0.00236 1.55191 A40 2.26422 0.00006 0.00000 -0.00033 -0.00034 2.26388 A41 2.13386 -0.00012 0.00000 -0.00033 -0.00033 2.13354 A42 1.88236 0.00003 0.00000 0.00060 0.00060 1.88296 A43 1.84559 -0.00012 0.00000 0.00054 0.00048 1.84607 A44 1.42885 -0.00045 0.00000 -0.00297 -0.00295 1.42590 A45 1.52914 0.00091 0.00000 0.00399 0.00402 1.53316 A46 2.26044 0.00014 0.00000 -0.00084 -0.00085 2.25960 A47 1.88218 -0.00010 0.00000 -0.00042 -0.00042 1.88176 A48 2.13725 -0.00005 0.00000 0.00121 0.00122 2.13846 A49 1.89215 0.00004 0.00000 -0.00006 -0.00007 1.89208 A50 2.35597 -0.00020 0.00000 0.00027 0.00027 2.35623 A51 2.03506 0.00016 0.00000 -0.00021 -0.00021 2.03485 A52 1.89220 0.00016 0.00000 -0.00005 -0.00005 1.89215 A53 2.35602 -0.00021 0.00000 -0.00033 -0.00033 2.35569 A54 2.03492 0.00006 0.00000 0.00041 0.00041 2.03533 A55 1.87587 -0.00013 0.00000 -0.00005 -0.00005 1.87582 D1 -0.70378 -0.00016 0.00000 0.01321 0.01321 -0.69057 D2 2.37082 0.00007 0.00000 0.01409 0.01408 2.38490 D3 1.28776 -0.00038 0.00000 0.00730 0.00727 1.29503 D4 1.32766 -0.00015 0.00000 0.01160 0.01160 1.33926 D5 -1.88093 0.00007 0.00000 0.01248 0.01248 -1.86846 D6 -2.96399 -0.00038 0.00000 0.00569 0.00567 -2.95832 D7 -2.85332 -0.00019 0.00000 0.01088 0.01090 -2.84243 D8 0.22127 0.00004 0.00000 0.01176 0.01177 0.23304 D9 -0.86178 -0.00041 0.00000 0.00497 0.00496 -0.85682 D10 -0.16010 0.00000 0.00000 -0.02260 -0.02259 -0.18270 D11 1.92913 0.00006 0.00000 -0.02316 -0.02316 1.90598 D12 -2.33291 -0.00011 0.00000 -0.02306 -0.02305 -2.35596 D13 -2.26655 0.00017 0.00000 -0.02112 -0.02112 -2.28766 D14 -0.17731 0.00022 0.00000 -0.02168 -0.02168 -0.19899 D15 1.84383 0.00006 0.00000 -0.02158 -0.02157 1.82226 D16 2.00579 0.00026 0.00000 -0.02067 -0.02068 1.98511 D17 -2.18816 0.00031 0.00000 -0.02123 -0.02124 -2.20940 D18 -0.16702 0.00015 0.00000 -0.02113 -0.02113 -0.18815 D19 3.02933 0.00021 0.00000 0.01139 0.01137 3.04071 D20 -1.14318 0.00019 0.00000 0.01175 0.01175 -1.13143 D21 0.87884 0.00021 0.00000 0.01135 0.01133 0.89017 D22 -0.04462 -0.00005 0.00000 0.01042 0.01041 -0.03421 D23 2.06605 -0.00007 0.00000 0.01078 0.01079 2.07684 D24 -2.19511 -0.00005 0.00000 0.01037 0.01037 -2.18474 D25 1.06589 -0.00018 0.00000 0.01233 0.01233 1.07822 D26 -3.10663 -0.00021 0.00000 0.01270 0.01271 -3.09392 D27 -1.08461 -0.00019 0.00000 0.01229 0.01229 -1.07232 D28 2.91652 0.00039 0.00000 0.01425 0.01427 2.93079 D29 -1.11126 0.00038 0.00000 0.01429 0.01430 -1.09696 D30 0.77535 0.00059 0.00000 0.01440 0.01442 0.78977 D31 -1.19072 0.00010 0.00000 0.01046 0.01044 -1.18028 D32 1.06468 0.00009 0.00000 0.01050 0.01048 1.07516 D33 2.95129 0.00030 0.00000 0.01061 0.01059 2.96188 D34 0.85856 0.00012 0.00000 0.01382 0.01381 0.87236 D35 3.11396 0.00010 0.00000 0.01385 0.01384 3.12780 D36 -1.28261 0.00031 0.00000 0.01396 0.01396 -1.26866 D37 0.86772 0.00021 0.00000 0.01098 0.01096 0.87868 D38 -1.15694 0.00005 0.00000 0.01145 0.01144 -1.14550 D39 3.00986 0.00019 0.00000 0.01167 0.01164 3.02150 D40 -2.25491 0.00007 0.00000 0.00974 0.00973 -2.24517 D41 2.00362 -0.00009 0.00000 0.01021 0.01022 2.01384 D42 -0.11277 0.00005 0.00000 0.01043 0.01041 -0.10236 D43 -1.07505 0.00037 0.00000 0.01847 0.01850 -1.05655 D44 -3.09971 0.00021 0.00000 0.01895 0.01898 -3.08073 D45 1.06709 0.00035 0.00000 0.01916 0.01918 1.08627 D46 -0.69259 -0.00025 0.00000 0.01372 0.01371 -0.67887 D47 -2.85734 -0.00024 0.00000 0.01297 0.01298 -2.84436 D48 1.32734 -0.00024 0.00000 0.01335 0.01334 1.34067 D49 2.42992 -0.00010 0.00000 0.01497 0.01494 2.44486 D50 0.26516 -0.00010 0.00000 0.01421 0.01421 0.27937 D51 -1.83334 -0.00010 0.00000 0.01459 0.01457 -1.81878 D52 1.32006 0.00015 0.00000 0.01893 0.01892 1.33898 D53 -0.84470 0.00016 0.00000 0.01818 0.01818 -0.82651 D54 -2.94320 0.00016 0.00000 0.01856 0.01854 -2.92466 D55 1.04831 -0.00026 0.00000 0.00441 0.00437 1.05268 D56 -2.98575 -0.00023 0.00000 0.00282 0.00278 -2.98297 D57 -0.83436 -0.00040 0.00000 0.00369 0.00365 -0.83072 D58 -1.12571 0.00006 0.00000 0.00749 0.00752 -1.11819 D59 1.12341 0.00008 0.00000 0.00590 0.00594 1.12935 D60 -3.00838 -0.00009 0.00000 0.00677 0.00680 -3.00158 D61 3.06664 -0.00007 0.00000 0.00060 0.00062 3.06726 D62 -0.96742 -0.00005 0.00000 -0.00099 -0.00097 -0.96839 D63 1.18397 -0.00022 0.00000 -0.00012 -0.00011 1.18386 D64 -0.16852 0.00001 0.00000 -0.02337 -0.02337 -0.19189 D65 2.01344 0.00003 0.00000 -0.02349 -0.02351 1.98994 D66 -2.26293 0.00002 0.00000 -0.02366 -0.02366 -2.28660 D67 -2.35224 0.00000 0.00000 -0.02419 -0.02418 -2.37642 D68 -0.17027 0.00002 0.00000 -0.02431 -0.02432 -0.19459 D69 1.83653 0.00001 0.00000 -0.02448 -0.02447 1.81206 D70 1.91729 0.00003 0.00000 -0.02433 -0.02433 1.89296 D71 -2.18393 0.00005 0.00000 -0.02445 -0.02447 -2.20840 D72 -0.17712 0.00004 0.00000 -0.02462 -0.02462 -0.20175 D73 0.01433 -0.00010 0.00000 -0.01066 -0.01067 0.00366 D74 -1.59847 0.00056 0.00000 -0.00688 -0.00687 -1.60534 D75 1.63043 0.00082 0.00000 -0.00625 -0.00625 1.62418 D76 1.60967 -0.00058 0.00000 -0.00757 -0.00759 1.60208 D77 -0.00313 0.00008 0.00000 -0.00379 -0.00379 -0.00692 D78 -3.05742 0.00034 0.00000 -0.00316 -0.00317 -3.06058 D79 -1.61149 -0.00093 0.00000 -0.00853 -0.00854 -1.62003 D80 3.05889 -0.00028 0.00000 -0.00475 -0.00474 3.05415 D81 0.00461 -0.00002 0.00000 -0.00412 -0.00412 0.00049 D82 -1.80377 -0.00037 0.00000 0.00357 0.00360 -1.80017 D83 1.32596 -0.00001 0.00000 0.00734 0.00737 1.33332 D84 3.06460 -0.00035 0.00000 0.00282 0.00283 3.06742 D85 -0.08886 0.00002 0.00000 0.00660 0.00659 -0.08227 D86 -0.00464 -0.00003 0.00000 0.00370 0.00370 -0.00095 D87 3.12508 0.00033 0.00000 0.00747 0.00746 3.13255 D88 1.84303 0.00022 0.00000 0.00507 0.00503 1.84806 D89 -1.29294 -0.00006 0.00000 0.00601 0.00597 -1.28697 D90 -0.00312 0.00006 0.00000 0.00324 0.00325 0.00012 D91 -3.13910 -0.00022 0.00000 0.00418 0.00419 -3.13491 D92 -3.06491 0.00029 0.00000 0.00393 0.00393 -3.06098 D93 0.08230 0.00001 0.00000 0.00487 0.00488 0.08718 D94 0.00016 -0.00008 0.00000 -0.00086 -0.00087 -0.00072 D95 3.13731 0.00014 0.00000 -0.00160 -0.00162 3.13569 D96 0.00261 0.00007 0.00000 -0.00161 -0.00160 0.00101 D97 -3.12960 -0.00021 0.00000 -0.00459 -0.00457 -3.13418 Item Value Threshold Converged? Maximum Force 0.000934 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.059887 0.001800 NO RMS Displacement 0.014310 0.001200 NO Predicted change in Energy=-1.616726D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.562942 -0.798730 -0.760791 2 6 0 1.500364 -1.313214 0.067868 3 6 0 1.533122 1.367900 -0.018960 4 6 0 2.662924 0.779748 -0.692933 5 1 0 3.568948 -1.153094 -0.405094 6 1 0 2.441322 -1.123902 -1.828215 7 1 0 3.610243 0.974188 -0.118262 8 1 0 2.786543 1.180098 -1.732112 9 6 0 1.267553 -0.718998 1.358760 10 1 0 0.357525 -1.130952 1.862090 11 1 0 2.150523 -0.890740 2.035095 12 6 0 1.140322 0.857041 1.271263 13 1 0 0.100160 1.172204 1.541341 14 1 0 1.830624 1.226869 2.079280 15 1 0 0.973148 2.181383 -0.493138 16 1 0 0.843557 -2.103460 -0.312423 17 6 0 -0.695499 -0.650276 -1.375217 18 1 0 -1.194961 -1.319777 -0.675979 19 6 0 -0.645580 0.707840 -1.392009 20 1 0 -1.100568 1.425978 -0.710703 21 6 0 0.077627 1.123114 -2.630411 22 6 0 -0.006052 -1.149344 -2.600652 23 8 0 0.449867 -0.037764 -3.339179 24 8 0 0.399207 2.190215 -3.123903 25 8 0 0.236901 -2.249992 -3.064540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442373 0.000000 3 C 2.511002 2.682719 0.000000 4 C 1.583097 2.512141 1.441046 0.000000 5 H 1.124341 2.127997 3.263295 2.153976 0.000000 6 H 1.122462 2.125175 3.210500 2.227523 1.815948 7 H 2.157063 3.117441 2.116436 1.124930 2.146930 8 H 2.215676 3.333284 2.131014 1.120471 2.795876 9 C 2.485334 1.440033 2.514713 2.898748 2.931899 10 H 3.442927 2.135073 3.341353 3.936214 3.931139 11 H 2.827638 2.114515 3.114768 3.239633 2.834657 12 C 2.982393 2.507548 1.442202 2.486434 3.570580 13 H 3.905085 3.210762 2.127491 3.422537 4.607397 14 H 3.564456 3.256819 2.123913 2.928788 3.854622 15 H 3.388238 3.578392 1.095523 2.204505 4.226662 16 H 2.204459 1.095676 3.551333 3.430419 2.887826 17 C 3.319186 2.709943 3.298366 3.713419 4.402212 18 H 3.794801 2.796091 3.885578 4.392216 4.774514 19 C 3.600389 3.289525 2.658512 3.382318 4.711616 20 H 4.286390 3.856707 2.723638 3.818612 5.343163 21 C 3.655920 3.903919 2.999677 3.248920 4.724668 22 C 3.179269 3.068736 3.920550 3.805815 4.195369 23 O 3.419392 3.786593 3.764730 3.545218 4.425098 24 O 4.381762 4.865589 3.406265 3.608802 5.349477 25 O 3.581045 3.505120 4.903559 4.548564 4.402088 6 7 8 9 10 6 H 0.000000 7 H 2.948270 0.000000 8 H 2.331700 1.823566 0.000000 9 C 3.420305 3.246023 3.932859 0.000000 10 H 4.237996 4.351274 4.915218 1.118570 0.000000 11 H 3.881249 3.200888 4.345658 1.125416 1.817271 12 C 3.901730 2.836374 3.440156 1.583585 2.216746 13 H 4.701813 3.887696 4.234644 2.229975 2.339582 14 H 4.600825 2.839029 3.929717 2.150023 2.788641 15 H 3.855240 2.924402 2.413717 3.453753 4.110675 16 H 2.410397 4.142966 4.070929 2.211189 2.431153 17 C 3.204555 4.770559 3.949969 3.366441 3.438033 18 H 3.819498 5.353812 4.818419 3.250395 2.981218 19 C 3.615870 4.450326 3.481115 3.641796 3.869954 20 H 4.505076 4.769365 4.026582 3.806783 3.909372 21 C 3.358520 4.337332 2.854542 4.552229 5.034057 22 C 2.566505 4.873319 3.738883 4.181413 4.477566 23 O 2.725547 4.624536 3.086407 4.816983 5.315712 24 O 4.102733 4.563261 2.942242 5.414039 5.990995 25 O 2.766957 5.518634 4.476779 4.792887 5.053562 11 12 13 14 15 11 H 0.000000 12 C 2.158399 0.000000 13 H 2.950173 1.119914 0.000000 14 H 2.142092 1.125248 1.812974 0.000000 15 H 4.149230 2.212451 2.433034 2.874664 0.000000 16 H 2.947828 3.370563 3.836542 4.217302 4.290610 17 C 4.448359 3.556135 3.529988 4.673171 3.403048 18 H 4.327384 3.739496 3.578241 4.819857 4.122165 19 C 4.703052 3.210097 3.062075 4.295442 2.366342 20 H 4.845223 3.045236 2.564732 4.051609 2.217717 21 C 5.488120 4.052552 4.172102 5.026426 2.547514 22 C 5.119360 4.509044 4.749418 5.560714 4.061304 23 O 5.701108 4.746955 5.040416 5.732843 3.646696 24 O 6.258966 4.652321 4.784379 5.481798 2.692659 25 O 5.613893 5.410084 5.739709 6.409946 5.176027 16 17 18 19 20 16 H 0.000000 17 C 2.368538 0.000000 18 H 2.214021 1.089325 0.000000 19 C 3.359531 1.359137 2.219403 0.000000 20 H 4.049097 2.217316 2.747596 1.089456 0.000000 21 C 4.046048 2.306111 3.377426 1.493024 2.272697 22 C 2.620719 1.492011 2.268682 2.306284 3.376708 23 O 3.685560 2.354608 3.382551 2.355292 3.384565 24 O 5.151458 3.510651 4.566591 2.507683 2.942265 25 O 2.821995 2.506446 2.936112 3.510684 4.565318 21 22 23 24 25 21 C 0.000000 22 C 2.274193 0.000000 23 O 1.410160 1.410282 0.000000 24 O 1.218874 3.404509 2.238929 0.000000 25 O 3.404656 1.218870 2.239361 4.443570 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070097 0.793669 1.419301 2 6 0 1.384021 1.363688 0.132067 3 6 0 1.403569 -1.318808 0.103486 4 6 0 1.222935 -0.782006 1.428563 5 1 0 1.789108 1.143898 2.209558 6 1 0 0.034204 1.074558 1.747854 7 1 0 2.136211 -0.969364 2.058078 8 1 0 0.334811 -1.229269 1.944942 9 6 0 2.490299 0.830480 -0.619954 10 1 0 2.571282 1.281090 -1.640538 11 1 0 3.458964 1.014520 -0.077388 12 6 0 2.409472 -0.745163 -0.756186 13 1 0 2.247950 -1.028481 -1.827563 14 1 0 3.438384 -1.092717 -0.461687 15 1 0 0.770397 -2.141261 -0.246990 16 1 0 0.746445 2.149077 -0.288843 17 6 0 -0.798855 0.680776 -1.321368 18 1 0 -0.381625 1.389317 -2.035872 19 6 0 -0.750664 -0.677497 -1.316262 20 1 0 -0.287532 -1.356664 -2.031215 21 6 0 -1.579221 -1.159707 -0.171672 22 6 0 -1.658398 1.113089 -0.181023 23 8 0 -2.114952 -0.037910 0.494000 24 8 0 -1.867102 -2.253107 0.283579 25 8 0 -2.020213 2.187789 0.265915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1590982 0.7476151 0.6076361 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 482.2281032661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003253 -0.001297 -0.001931 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.649660153601E-02 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112966 0.000193333 -0.000034174 2 6 -0.000711504 0.000103147 -0.000660042 3 6 -0.000272840 0.000317880 0.000111432 4 6 0.000186204 -0.000036338 0.000402238 5 1 -0.000088537 0.000073722 0.000315242 6 1 0.000560416 -0.000110547 0.000128973 7 1 0.000119185 0.000081836 -0.000239227 8 1 0.000248434 -0.000028777 0.000245288 9 6 -0.000065361 -0.000113539 0.000102081 10 1 -0.000061541 0.000057951 -0.000075215 11 1 -0.000053142 -0.000026170 0.000055946 12 6 0.000140027 -0.000249457 -0.000009597 13 1 0.000047710 0.000064213 0.000091058 14 1 0.000102904 -0.000090946 -0.000051238 15 1 -0.000136842 -0.000100026 -0.000092599 16 1 0.000152409 -0.000135083 0.000052797 17 6 0.000578250 -0.000417075 0.000277790 18 1 0.000096219 0.000140831 0.000170400 19 6 0.000349036 0.000188923 -0.000496807 20 1 0.000275113 0.000105702 0.000115313 21 6 -0.000354642 -0.000088021 -0.000030069 22 6 -0.000232197 0.000095765 0.000070596 23 8 -0.000367617 -0.000128014 -0.000320911 24 8 -0.000257990 0.000240954 -0.000064048 25 8 -0.000140729 -0.000140264 -0.000065224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711504 RMS 0.000232958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000887164 RMS 0.000227262 Search for a saddle point. Step number 41 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01233 0.00089 0.00163 0.00650 0.00855 Eigenvalues --- 0.01082 0.01393 0.01748 0.02092 0.02375 Eigenvalues --- 0.02584 0.03033 0.03206 0.03347 0.03635 Eigenvalues --- 0.03715 0.03792 0.04061 0.04178 0.04490 Eigenvalues --- 0.04787 0.05152 0.05264 0.05683 0.06032 Eigenvalues --- 0.06237 0.06420 0.06780 0.06990 0.07483 Eigenvalues --- 0.07577 0.08734 0.08966 0.09665 0.10151 Eigenvalues --- 0.11598 0.12726 0.13208 0.14528 0.17018 Eigenvalues --- 0.17897 0.22524 0.26463 0.27406 0.28767 Eigenvalues --- 0.31530 0.31655 0.31873 0.31973 0.33283 Eigenvalues --- 0.33724 0.34808 0.35105 0.35397 0.35504 Eigenvalues --- 0.36134 0.37778 0.38774 0.38974 0.41720 Eigenvalues --- 0.43707 0.46549 0.47361 0.54699 0.59137 Eigenvalues --- 0.67792 1.10853 1.20118 1.37409 Eigenvectors required to have negative eigenvalues: R11 R7 D5 D23 D24 1 -0.52310 -0.45117 0.18464 -0.17866 -0.17709 A12 D41 D2 D8 D40 1 0.16453 -0.15813 0.15635 0.14967 -0.14954 RFO step: Lambda0=5.271454876D-06 Lambda=-1.79232808D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00794945 RMS(Int)= 0.00002908 Iteration 2 RMS(Cart)= 0.00003624 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72569 0.00015 0.00000 -0.00016 -0.00016 2.72553 R2 2.99162 0.00015 0.00000 0.00119 0.00119 2.99280 R3 2.12470 0.00000 0.00000 0.00008 0.00008 2.12478 R4 2.12115 -0.00015 0.00000 -0.00043 -0.00043 2.12072 R5 2.72127 -0.00005 0.00000 -0.00028 -0.00027 2.72100 R6 2.07053 -0.00001 0.00000 -0.00029 -0.00029 2.07024 R7 5.12105 -0.00006 0.00000 0.00676 0.00676 5.12782 R8 2.72318 0.00026 0.00000 -0.00089 -0.00089 2.72230 R9 2.72537 -0.00004 0.00000 -0.00019 -0.00020 2.72517 R10 2.07024 0.00004 0.00000 -0.00003 -0.00003 2.07020 R11 5.02386 0.00034 0.00000 0.00870 0.00870 5.03256 R12 2.12581 -0.00001 0.00000 -0.00005 -0.00005 2.12576 R13 2.11738 -0.00021 0.00000 -0.00019 -0.00019 2.11719 R14 2.11379 -0.00001 0.00000 -0.00017 -0.00017 2.11362 R15 2.12673 0.00000 0.00000 -0.00004 -0.00004 2.12669 R16 2.99254 -0.00031 0.00000 0.00091 0.00091 2.99345 R17 2.11633 0.00000 0.00000 0.00003 0.00003 2.11636 R18 2.12641 0.00000 0.00000 -0.00012 -0.00012 2.12629 R19 2.05853 -0.00002 0.00000 0.00006 0.00006 2.05858 R20 2.56840 0.00046 0.00000 -0.00080 -0.00080 2.56759 R21 2.81949 -0.00012 0.00000 0.00014 0.00014 2.81963 R22 2.05877 0.00003 0.00000 0.00005 0.00005 2.05883 R23 2.82141 -0.00015 0.00000 -0.00012 -0.00012 2.82128 R24 2.66482 0.00012 0.00000 0.00033 0.00033 2.66515 R25 2.30334 0.00017 0.00000 -0.00014 -0.00014 2.30320 R26 2.66505 0.00000 0.00000 -0.00034 -0.00034 2.66470 R27 2.30333 0.00012 0.00000 -0.00006 -0.00006 2.30327 A1 1.95795 0.00004 0.00000 0.00026 0.00023 1.95818 A2 1.94441 -0.00017 0.00000 -0.00066 -0.00065 1.94375 A3 1.94248 0.00020 0.00000 0.00092 0.00093 1.94342 A4 1.81748 0.00006 0.00000 -0.00186 -0.00185 1.81563 A5 1.91395 -0.00010 0.00000 0.00052 0.00053 1.91447 A6 1.88230 -0.00005 0.00000 0.00067 0.00067 1.88297 A7 2.07936 -0.00026 0.00000 -0.00168 -0.00169 2.07768 A8 2.09378 0.00041 0.00000 0.00103 0.00103 2.09481 A9 1.77598 0.00065 0.00000 -0.00101 -0.00101 1.77496 A10 2.10812 -0.00014 0.00000 0.00041 0.00041 2.10853 A11 1.81875 -0.00036 0.00000 0.00099 0.00099 1.81974 A12 1.05397 0.00001 0.00000 -0.00271 -0.00270 1.05127 A13 2.07988 -0.00025 0.00000 -0.00020 -0.00021 2.07967 A14 2.09599 0.00031 0.00000 -0.00056 -0.00055 2.09544 A15 1.87510 0.00059 0.00000 0.00340 0.00340 1.87850 A16 2.10718 -0.00006 0.00000 0.00068 0.00067 2.10785 A17 1.72227 -0.00034 0.00000 -0.00451 -0.00452 1.71775 A18 1.09496 -0.00005 0.00000 -0.00262 -0.00261 1.09235 A19 1.95787 -0.00009 0.00000 -0.00082 -0.00084 1.95703 A20 1.82082 0.00017 0.00000 -0.00038 -0.00038 1.82044 A21 1.90020 -0.00011 0.00000 0.00023 0.00025 1.90044 A22 1.92918 -0.00003 0.00000 0.00068 0.00069 1.92987 A23 1.95458 0.00023 0.00000 0.00062 0.00062 1.95520 A24 1.89560 -0.00017 0.00000 -0.00040 -0.00040 1.89520 A25 1.96377 -0.00002 0.00000 0.00090 0.00090 1.96467 A26 1.92721 0.00000 0.00000 -0.00003 -0.00002 1.92719 A27 1.95426 0.00009 0.00000 -0.00026 -0.00029 1.95397 A28 1.88775 0.00002 0.00000 0.00064 0.00064 1.88839 A29 1.90290 -0.00003 0.00000 -0.00058 -0.00057 1.90232 A30 1.82153 -0.00005 0.00000 -0.00077 -0.00076 1.82077 A31 1.96068 0.00012 0.00000 -0.00052 -0.00056 1.96012 A32 1.94876 -0.00002 0.00000 -0.00020 -0.00019 1.94857 A33 1.93789 -0.00003 0.00000 0.00124 0.00125 1.93914 A34 1.91917 -0.00006 0.00000 0.00046 0.00047 1.91964 A35 1.81124 -0.00003 0.00000 -0.00106 -0.00105 1.81019 A36 1.87981 0.00002 0.00000 0.00008 0.00007 1.87988 A37 1.44986 -0.00045 0.00000 -0.00102 -0.00101 1.44884 A38 1.79391 0.00007 0.00000 0.00024 0.00023 1.79414 A39 1.55191 0.00074 0.00000 0.00197 0.00197 1.55388 A40 2.26388 0.00010 0.00000 0.00010 0.00010 2.26398 A41 2.13354 -0.00004 0.00000 -0.00046 -0.00046 2.13307 A42 1.88296 -0.00008 0.00000 0.00028 0.00028 1.88325 A43 1.84607 -0.00014 0.00000 -0.00037 -0.00038 1.84570 A44 1.42590 -0.00041 0.00000 -0.00738 -0.00737 1.41853 A45 1.53316 0.00089 0.00000 0.00497 0.00498 1.53813 A46 2.25960 0.00013 0.00000 0.00018 0.00016 2.25976 A47 1.88176 -0.00005 0.00000 -0.00012 -0.00012 1.88164 A48 2.13846 -0.00011 0.00000 0.00031 0.00032 2.13878 A49 1.89208 0.00007 0.00000 0.00012 0.00012 1.89220 A50 2.35623 -0.00024 0.00000 -0.00062 -0.00062 2.35562 A51 2.03485 0.00017 0.00000 0.00050 0.00050 2.03535 A52 1.89215 0.00011 0.00000 -0.00005 -0.00005 1.89209 A53 2.35569 -0.00014 0.00000 -0.00043 -0.00043 2.35526 A54 2.03533 0.00003 0.00000 0.00049 0.00049 2.03582 A55 1.87582 -0.00005 0.00000 -0.00023 -0.00023 1.87560 D1 -0.69057 -0.00016 0.00000 0.00759 0.00759 -0.68297 D2 2.38490 0.00007 0.00000 0.00357 0.00357 2.38847 D3 1.29503 -0.00027 0.00000 0.00732 0.00732 1.30235 D4 1.33926 -0.00016 0.00000 0.00500 0.00500 1.34426 D5 -1.86846 0.00006 0.00000 0.00099 0.00098 -1.86747 D6 -2.95832 -0.00028 0.00000 0.00473 0.00473 -2.95360 D7 -2.84243 -0.00021 0.00000 0.00604 0.00604 -2.83638 D8 0.23304 0.00001 0.00000 0.00202 0.00202 0.23506 D9 -0.85682 -0.00033 0.00000 0.00576 0.00576 -0.85106 D10 -0.18270 0.00002 0.00000 -0.01292 -0.01292 -0.19562 D11 1.90598 0.00004 0.00000 -0.01277 -0.01277 1.89320 D12 -2.35596 -0.00012 0.00000 -0.01331 -0.01331 -2.36927 D13 -2.28766 0.00017 0.00000 -0.01111 -0.01111 -2.29877 D14 -0.19899 0.00018 0.00000 -0.01096 -0.01096 -0.20995 D15 1.82226 0.00002 0.00000 -0.01151 -0.01150 1.81076 D16 1.98511 0.00024 0.00000 -0.01116 -0.01116 1.97395 D17 -2.20940 0.00026 0.00000 -0.01101 -0.01102 -2.22042 D18 -0.18815 0.00009 0.00000 -0.01156 -0.01156 -0.19971 D19 3.04071 0.00018 0.00000 0.00677 0.00676 3.04747 D20 -1.13143 0.00018 0.00000 0.00818 0.00818 -1.12325 D21 0.89017 0.00017 0.00000 0.00706 0.00705 0.89723 D22 -0.03421 -0.00007 0.00000 0.01080 0.01079 -0.02341 D23 2.07684 -0.00006 0.00000 0.01221 0.01221 2.08906 D24 -2.18474 -0.00007 0.00000 0.01109 0.01109 -2.17365 D25 1.07822 -0.00025 0.00000 0.00818 0.00818 1.08640 D26 -3.09392 -0.00024 0.00000 0.00959 0.00960 -3.08432 D27 -1.07232 -0.00025 0.00000 0.00847 0.00847 -1.06385 D28 2.93079 0.00027 0.00000 0.00583 0.00584 2.93663 D29 -1.09696 0.00029 0.00000 0.00575 0.00575 -1.09121 D30 0.78977 0.00038 0.00000 0.00651 0.00651 0.79628 D31 -1.18028 0.00012 0.00000 0.00393 0.00392 -1.17636 D32 1.07516 0.00014 0.00000 0.00384 0.00384 1.07900 D33 2.96188 0.00023 0.00000 0.00460 0.00460 2.96648 D34 0.87236 0.00014 0.00000 0.00392 0.00392 0.87629 D35 3.12780 0.00016 0.00000 0.00384 0.00383 3.13164 D36 -1.26866 0.00025 0.00000 0.00460 0.00460 -1.26406 D37 0.87868 0.00015 0.00000 0.00571 0.00570 0.88438 D38 -1.14550 0.00002 0.00000 0.00626 0.00626 -1.13924 D39 3.02150 0.00011 0.00000 0.00587 0.00586 3.02736 D40 -2.24517 0.00003 0.00000 0.01053 0.01052 -2.23466 D41 2.01384 -0.00010 0.00000 0.01107 0.01107 2.02491 D42 -0.10236 -0.00001 0.00000 0.01068 0.01068 -0.09168 D43 -1.05655 0.00030 0.00000 0.00912 0.00912 -1.04744 D44 -3.08073 0.00017 0.00000 0.00966 0.00967 -3.07106 D45 1.08627 0.00026 0.00000 0.00927 0.00928 1.09554 D46 -0.67887 -0.00025 0.00000 0.00883 0.00882 -0.67005 D47 -2.84436 -0.00024 0.00000 0.00877 0.00878 -2.83559 D48 1.34067 -0.00023 0.00000 0.00797 0.00796 1.34864 D49 2.44486 -0.00012 0.00000 0.00397 0.00396 2.44882 D50 0.27937 -0.00011 0.00000 0.00392 0.00392 0.28329 D51 -1.81878 -0.00011 0.00000 0.00311 0.00310 -1.81567 D52 1.33898 0.00013 0.00000 0.00978 0.00978 1.34876 D53 -0.82651 0.00014 0.00000 0.00973 0.00973 -0.81678 D54 -2.92466 0.00014 0.00000 0.00892 0.00892 -2.91574 D55 1.05268 -0.00015 0.00000 0.00332 0.00331 1.05599 D56 -2.98297 -0.00012 0.00000 0.00169 0.00169 -2.98128 D57 -0.83072 -0.00035 0.00000 0.00205 0.00204 -0.82868 D58 -1.11819 0.00006 0.00000 0.00437 0.00438 -1.11381 D59 1.12935 0.00009 0.00000 0.00274 0.00276 1.13211 D60 -3.00158 -0.00014 0.00000 0.00310 0.00311 -2.99847 D61 3.06726 -0.00005 0.00000 0.00099 0.00098 3.06824 D62 -0.96839 -0.00002 0.00000 -0.00065 -0.00065 -0.96904 D63 1.18386 -0.00025 0.00000 -0.00029 -0.00029 1.18357 D64 -0.19189 0.00002 0.00000 -0.01488 -0.01488 -0.20677 D65 1.98994 0.00004 0.00000 -0.01518 -0.01519 1.97475 D66 -2.28660 0.00002 0.00000 -0.01544 -0.01544 -2.30203 D67 -2.37642 0.00002 0.00000 -0.01542 -0.01542 -2.39184 D68 -0.19459 0.00003 0.00000 -0.01572 -0.01573 -0.21032 D69 1.81206 0.00002 0.00000 -0.01598 -0.01598 1.79609 D70 1.89296 0.00003 0.00000 -0.01551 -0.01551 1.87745 D71 -2.20840 0.00005 0.00000 -0.01581 -0.01582 -2.22422 D72 -0.20175 0.00003 0.00000 -0.01607 -0.01607 -0.21782 D73 0.00366 -0.00006 0.00000 -0.00512 -0.00512 -0.00146 D74 -1.60534 0.00056 0.00000 0.00496 0.00496 -1.60038 D75 1.62418 0.00084 0.00000 0.00015 0.00015 1.62433 D76 1.60208 -0.00057 0.00000 -0.00624 -0.00624 1.59584 D77 -0.00692 0.00005 0.00000 0.00384 0.00384 -0.00308 D78 -3.06058 0.00033 0.00000 -0.00097 -0.00097 -3.06155 D79 -1.62003 -0.00086 0.00000 -0.00740 -0.00740 -1.62743 D80 3.05415 -0.00023 0.00000 0.00268 0.00269 3.05684 D81 0.00049 0.00005 0.00000 -0.00212 -0.00213 -0.00164 D82 -1.80017 -0.00039 0.00000 0.00081 0.00082 -1.79935 D83 1.33332 -0.00008 0.00000 0.00333 0.00333 1.33666 D84 3.06742 -0.00034 0.00000 0.00070 0.00070 3.06813 D85 -0.08227 -0.00003 0.00000 0.00322 0.00322 -0.07905 D86 -0.00095 -0.00008 0.00000 0.00173 0.00173 0.00078 D87 3.13255 0.00023 0.00000 0.00424 0.00424 3.13679 D88 1.84806 0.00014 0.00000 0.00307 0.00307 1.85113 D89 -1.28697 -0.00010 0.00000 0.00339 0.00338 -1.28358 D90 0.00012 0.00001 0.00000 0.00185 0.00186 0.00198 D91 -3.13491 -0.00023 0.00000 0.00217 0.00217 -3.13273 D92 -3.06098 0.00025 0.00000 -0.00254 -0.00254 -3.06352 D93 0.08718 0.00001 0.00000 -0.00223 -0.00222 0.08496 D94 -0.00072 -0.00006 0.00000 -0.00074 -0.00074 -0.00146 D95 3.13569 0.00013 0.00000 -0.00100 -0.00100 3.13469 D96 0.00101 0.00009 0.00000 -0.00053 -0.00053 0.00048 D97 -3.13418 -0.00016 0.00000 -0.00252 -0.00252 -3.13669 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.033329 0.001800 NO RMS Displacement 0.007951 0.001200 NO Predicted change in Energy=-6.385822D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.563413 -0.796024 -0.762833 2 6 0 1.503126 -1.313261 0.066898 3 6 0 1.535624 1.369195 -0.015973 4 6 0 2.668849 0.782229 -0.684205 5 1 0 3.569871 -1.154222 -0.412158 6 1 0 2.437702 -1.113822 -1.831764 7 1 0 3.612222 0.969011 -0.100626 8 1 0 2.803009 1.188777 -1.719554 9 6 0 1.273788 -0.720006 1.358692 10 1 0 0.369681 -1.137139 1.868194 11 1 0 2.162355 -0.884209 2.029514 12 6 0 1.135105 0.855518 1.270636 13 1 0 0.090185 1.162980 1.531119 14 1 0 1.815035 1.229162 2.085577 15 1 0 0.976479 2.180863 -0.494181 16 1 0 0.843807 -2.100985 -0.313834 17 6 0 -0.697640 -0.648175 -1.374454 18 1 0 -1.196019 -1.314698 -0.671560 19 6 0 -0.644818 0.709350 -1.395269 20 1 0 -1.093048 1.430488 -0.712608 21 6 0 0.076006 1.119300 -2.636752 22 6 0 -0.015193 -1.152600 -2.601701 23 8 0 0.441724 -0.044498 -3.344478 24 8 0 0.399965 2.184444 -3.132729 25 8 0 0.219534 -2.255341 -3.064775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442288 0.000000 3 C 2.510443 2.683932 0.000000 4 C 1.583724 2.512796 1.440577 0.000000 5 H 1.124383 2.127492 3.265388 2.153066 0.000000 6 H 1.122235 2.125588 3.205654 2.228303 1.816238 7 H 2.157282 3.112091 2.116500 1.124902 2.146384 8 H 2.216338 3.337858 2.130963 1.120370 2.790521 9 C 2.483904 1.439889 2.514562 2.894189 2.931971 10 H 3.442546 2.135506 3.345328 3.935084 3.929569 11 H 2.822380 2.114363 3.107192 3.224566 2.831214 12 C 2.983731 2.507594 1.442097 2.485789 3.577560 13 H 3.900868 3.205014 2.127278 3.420839 4.610202 14 H 3.574197 3.261329 2.124662 2.932650 3.872809 15 H 3.384138 3.577858 1.095505 2.203725 4.225542 16 H 2.204896 1.095522 3.550983 3.432328 2.887465 17 C 3.321205 2.713523 3.301927 3.722331 4.403833 18 H 3.796141 2.798340 3.885222 4.397098 4.775641 19 C 3.599844 3.292803 2.663115 3.389885 4.712008 20 H 4.281306 3.856930 2.720105 3.817449 5.339832 21 C 3.656123 3.906885 3.010219 3.263265 4.724915 22 C 3.187129 3.074496 3.930709 3.824191 4.200808 23 O 3.425091 3.791282 3.778107 3.566598 4.428916 24 O 4.379510 4.867085 3.415922 3.620679 5.347570 25 O 3.594762 3.513189 4.915745 4.570896 4.412890 6 7 8 9 10 6 H 0.000000 7 H 2.952039 0.000000 8 H 2.334096 1.823198 0.000000 9 C 3.418888 3.232748 3.931611 0.000000 10 H 4.238743 4.338916 4.919644 1.118482 0.000000 11 H 3.877887 3.173962 4.331653 1.125397 1.817603 12 C 3.898711 2.833610 3.440087 1.584065 2.216671 13 H 4.690804 3.886510 4.234023 2.230758 2.341428 14 H 4.606826 2.842013 3.931506 2.149550 2.781309 15 H 3.844379 2.927561 2.412878 3.454934 4.118028 16 H 2.412281 4.139378 4.078854 2.211183 2.432086 17 C 3.202550 4.776278 3.968378 3.370723 3.448627 18 H 3.819732 5.353548 4.833001 3.252003 2.988861 19 C 3.607827 4.457120 3.496072 3.648069 3.884445 20 H 4.493575 4.767289 4.031329 3.810094 3.923369 21 C 3.348500 4.354233 2.877955 4.558651 5.047009 22 C 2.571186 4.890271 3.768619 4.187281 4.486460 23 O 2.723176 4.647777 3.120418 4.823738 5.326444 24 O 4.089430 4.581433 2.960243 5.419618 6.003587 25 O 2.782741 5.540122 4.510644 4.799559 5.060346 11 12 13 14 15 11 H 0.000000 12 C 2.158191 0.000000 13 H 2.955211 1.119929 0.000000 14 H 2.142455 1.125185 1.812983 0.000000 15 H 4.143671 2.212754 2.433812 2.874728 0.000000 16 H 2.951338 3.366944 3.824300 4.217859 4.287697 17 C 4.452223 3.551978 3.513304 4.670090 3.403088 18 H 4.331258 3.730429 3.555981 4.810350 4.119485 19 C 4.706251 3.208823 3.051189 4.293875 2.367681 20 H 4.845071 3.037847 2.550669 4.040707 2.212174 21 C 5.490077 4.056964 4.168124 5.033555 2.555069 22 C 5.124637 4.511177 4.738483 5.567144 4.066575 23 O 5.704865 4.752903 5.035179 5.744013 3.655460 24 O 6.258707 4.657908 4.784436 5.490510 2.700800 25 O 5.621952 5.414010 5.729214 6.419775 5.182743 16 17 18 19 20 16 H 0.000000 17 C 2.368888 0.000000 18 H 2.215199 1.089356 0.000000 19 C 3.359091 1.358711 2.219087 0.000000 20 H 4.047435 2.217031 2.747423 1.089484 0.000000 21 C 4.044219 2.305622 3.377037 1.492959 2.272851 22 C 2.621383 1.492083 2.268495 2.306245 3.376801 23 O 3.684510 2.354479 3.382323 2.355478 3.384944 24 O 5.148599 3.509985 4.566017 2.507238 2.941856 25 O 2.825105 2.506267 2.935316 3.510520 4.565183 21 22 23 24 25 21 C 0.000000 22 C 2.274001 0.000000 23 O 1.410337 1.410100 0.000000 24 O 1.218800 3.404440 2.239366 0.000000 25 O 3.404704 1.218840 2.239515 4.443969 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071646 0.785798 1.422682 2 6 0 1.382595 1.365573 0.139185 3 6 0 1.413075 -1.317836 0.095854 4 6 0 1.240920 -0.788852 1.424689 5 1 0 1.787105 1.137836 2.215414 6 1 0 0.033019 1.054884 1.751711 7 1 0 2.162553 -0.968504 2.044141 8 1 0 0.363311 -1.247289 1.948965 9 6 0 2.490670 0.839969 -0.615261 10 1 0 2.575720 1.301002 -1.630750 11 1 0 3.457658 1.016204 -0.067179 12 6 0 2.408716 -0.734482 -0.769040 13 1 0 2.234356 -1.005798 -1.841526 14 1 0 3.441576 -1.083815 -0.491178 15 1 0 0.777909 -2.138769 -0.254522 16 1 0 0.740463 2.148697 -0.278609 17 6 0 -0.802313 0.681565 -1.317357 18 1 0 -0.384948 1.391844 -2.030103 19 6 0 -0.752860 -0.676243 -1.314559 20 1 0 -0.285547 -1.353780 -2.028378 21 6 0 -1.581190 -1.160993 -0.170962 22 6 0 -1.664889 1.111455 -0.178292 23 8 0 -2.120165 -0.040772 0.495118 24 8 0 -1.866277 -2.255567 0.283026 25 8 0 -2.031233 2.185310 0.266904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1592243 0.7450088 0.6059270 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.9953350456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001694 -0.000815 -0.001078 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.650639441750E-02 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019987 0.000160631 0.000066846 2 6 -0.000601490 0.000465628 -0.000585035 3 6 -0.000230996 0.000310827 0.000214259 4 6 0.000320558 -0.000021603 0.000299332 5 1 -0.000059298 0.000043414 0.000227113 6 1 0.000507587 -0.000153835 0.000069985 7 1 0.000113759 0.000064023 -0.000195046 8 1 0.000233668 -0.000121239 0.000222883 9 6 -0.000073605 -0.000202263 0.000197530 10 1 -0.000074116 0.000068446 -0.000082361 11 1 -0.000062133 -0.000057568 0.000070865 12 6 0.000121210 -0.000263492 -0.000013213 13 1 0.000054363 0.000084872 0.000113737 14 1 0.000109692 -0.000079370 -0.000064251 15 1 -0.000212398 -0.000148807 -0.000105519 16 1 0.000130297 -0.000160773 -0.000008627 17 6 0.000193613 -0.000637385 0.000230945 18 1 0.000132939 0.000125727 0.000209831 19 6 0.000397143 0.000244383 -0.000364864 20 1 0.000172749 0.000118155 0.000037908 21 6 -0.000282013 0.000009392 -0.000107324 22 6 -0.000301178 -0.000027959 0.000016748 23 8 -0.000334813 0.000063897 -0.000285581 24 8 -0.000230630 0.000207137 -0.000136591 25 8 -0.000044892 -0.000092238 -0.000029571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637385 RMS 0.000222121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836884 RMS 0.000218495 Search for a saddle point. Step number 42 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01186 0.00052 0.00162 0.00668 0.00848 Eigenvalues --- 0.01078 0.01390 0.01748 0.02088 0.02375 Eigenvalues --- 0.02582 0.03033 0.03199 0.03341 0.03634 Eigenvalues --- 0.03715 0.03792 0.04060 0.04176 0.04489 Eigenvalues --- 0.04778 0.05146 0.05262 0.05683 0.06025 Eigenvalues --- 0.06236 0.06420 0.06771 0.06990 0.07483 Eigenvalues --- 0.07578 0.08725 0.08963 0.09664 0.10150 Eigenvalues --- 0.11592 0.12722 0.13204 0.14509 0.17017 Eigenvalues --- 0.17900 0.22516 0.26460 0.27402 0.28762 Eigenvalues --- 0.31529 0.31655 0.31871 0.31973 0.33282 Eigenvalues --- 0.33723 0.34807 0.35103 0.35396 0.35503 Eigenvalues --- 0.36132 0.37777 0.38772 0.38972 0.41714 Eigenvalues --- 0.43700 0.46530 0.47354 0.54678 0.59125 Eigenvalues --- 0.67788 1.10744 1.20118 1.37118 Eigenvectors required to have negative eigenvalues: R11 R7 D5 D2 A12 1 -0.52302 -0.44548 0.19717 0.17042 0.16868 D23 D24 D8 D51 D41 1 -0.16720 -0.16647 0.16162 0.15777 -0.14143 RFO step: Lambda0=1.619926941D-06 Lambda=-3.34304833D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02244057 RMS(Int)= 0.00020823 Iteration 2 RMS(Cart)= 0.00027130 RMS(Int)= 0.00005133 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72553 0.00017 0.00000 0.00009 0.00009 2.72562 R2 2.99280 0.00007 0.00000 0.00150 0.00151 2.99431 R3 2.12478 0.00000 0.00000 -0.00002 -0.00002 2.12476 R4 2.12072 -0.00008 0.00000 -0.00032 -0.00032 2.12040 R5 2.72100 -0.00001 0.00000 -0.00051 -0.00049 2.72050 R6 2.07024 0.00004 0.00000 0.00017 0.00017 2.07041 R7 5.12782 0.00006 0.00000 0.01086 0.01088 5.13870 R8 2.72230 0.00043 0.00000 -0.00084 -0.00083 2.72147 R9 2.72517 -0.00002 0.00000 -0.00018 -0.00020 2.72497 R10 2.07020 0.00004 0.00000 -0.00001 -0.00001 2.07019 R11 5.03256 0.00043 0.00000 0.02547 0.02545 5.05801 R12 2.12576 0.00000 0.00000 -0.00025 -0.00025 2.12551 R13 2.11719 -0.00022 0.00000 -0.00025 -0.00025 2.11695 R14 2.11362 0.00000 0.00000 -0.00040 -0.00040 2.11322 R15 2.12669 0.00000 0.00000 -0.00005 -0.00005 2.12664 R16 2.99345 -0.00030 0.00000 0.00150 0.00150 2.99494 R17 2.11636 0.00000 0.00000 0.00007 0.00007 2.11643 R18 2.12629 -0.00001 0.00000 -0.00033 -0.00033 2.12596 R19 2.05858 0.00000 0.00000 0.00019 0.00019 2.05877 R20 2.56759 0.00060 0.00000 0.00002 0.00002 2.56762 R21 2.81963 -0.00004 0.00000 0.00019 0.00020 2.81983 R22 2.05883 0.00003 0.00000 0.00029 0.00029 2.05911 R23 2.82128 -0.00001 0.00000 -0.00007 -0.00007 2.82121 R24 2.66515 0.00002 0.00000 0.00060 0.00060 2.66575 R25 2.30320 0.00018 0.00000 -0.00041 -0.00041 2.30279 R26 2.66470 0.00013 0.00000 -0.00055 -0.00056 2.66415 R27 2.30327 0.00009 0.00000 -0.00010 -0.00010 2.30318 A1 1.95818 0.00001 0.00000 -0.00053 -0.00074 1.95743 A2 1.94375 -0.00013 0.00000 0.00048 0.00054 1.94429 A3 1.94342 0.00017 0.00000 0.00115 0.00120 1.94462 A4 1.81563 0.00008 0.00000 -0.00287 -0.00280 1.81283 A5 1.91447 -0.00007 0.00000 0.00095 0.00101 1.91549 A6 1.88297 -0.00008 0.00000 0.00063 0.00060 1.88357 A7 2.07768 -0.00018 0.00000 -0.00035 -0.00039 2.07729 A8 2.09481 0.00034 0.00000 -0.00134 -0.00130 2.09351 A9 1.77496 0.00066 0.00000 0.00699 0.00694 1.78190 A10 2.10853 -0.00014 0.00000 0.00124 0.00121 2.10974 A11 1.81974 -0.00033 0.00000 -0.00555 -0.00553 1.81421 A12 1.05127 -0.00004 0.00000 -0.00778 -0.00773 1.04354 A13 2.07967 -0.00024 0.00000 0.00048 0.00046 2.08013 A14 2.09544 0.00032 0.00000 -0.00034 -0.00028 2.09516 A15 1.87850 0.00059 0.00000 0.01285 0.01279 1.89129 A16 2.10785 -0.00008 0.00000 -0.00046 -0.00062 2.10724 A17 1.71775 -0.00031 0.00000 -0.01664 -0.01662 1.70113 A18 1.09235 -0.00011 0.00000 -0.00936 -0.00928 1.08307 A19 1.95703 -0.00011 0.00000 -0.00328 -0.00349 1.95354 A20 1.82044 0.00016 0.00000 0.00064 0.00070 1.82114 A21 1.90044 -0.00015 0.00000 -0.00270 -0.00262 1.89782 A22 1.92987 -0.00003 0.00000 0.00109 0.00113 1.93100 A23 1.95520 0.00026 0.00000 0.00371 0.00377 1.95897 A24 1.89520 -0.00015 0.00000 0.00035 0.00031 1.89551 A25 1.96467 0.00001 0.00000 0.00245 0.00250 1.96717 A26 1.92719 -0.00001 0.00000 -0.00015 -0.00011 1.92708 A27 1.95397 0.00003 0.00000 -0.00188 -0.00206 1.95191 A28 1.88839 0.00001 0.00000 0.00131 0.00128 1.88967 A29 1.90232 -0.00002 0.00000 -0.00109 -0.00103 1.90129 A30 1.82077 -0.00001 0.00000 -0.00080 -0.00074 1.82003 A31 1.96012 0.00012 0.00000 -0.00199 -0.00220 1.95792 A32 1.94857 -0.00003 0.00000 -0.00052 -0.00046 1.94811 A33 1.93914 -0.00003 0.00000 0.00287 0.00292 1.94205 A34 1.91964 -0.00005 0.00000 0.00126 0.00131 1.92095 A35 1.81019 -0.00003 0.00000 -0.00152 -0.00143 1.80877 A36 1.87988 0.00002 0.00000 -0.00005 -0.00008 1.87980 A37 1.44884 -0.00042 0.00000 0.00367 0.00371 1.45256 A38 1.79414 0.00004 0.00000 -0.00192 -0.00204 1.79210 A39 1.55388 0.00069 0.00000 -0.00268 -0.00263 1.55125 A40 2.26398 0.00012 0.00000 0.00023 0.00024 2.26421 A41 2.13307 0.00001 0.00000 -0.00036 -0.00036 2.13271 A42 1.88325 -0.00014 0.00000 0.00015 0.00014 1.88339 A43 1.84570 -0.00018 0.00000 0.00005 -0.00008 1.84561 A44 1.41853 -0.00033 0.00000 -0.01402 -0.01395 1.40458 A45 1.53813 0.00084 0.00000 0.00952 0.00956 1.54770 A46 2.25976 0.00012 0.00000 0.00090 0.00086 2.26062 A47 1.88164 -0.00001 0.00000 -0.00011 -0.00012 1.88152 A48 2.13878 -0.00013 0.00000 -0.00021 -0.00019 2.13859 A49 1.89220 0.00003 0.00000 -0.00010 -0.00009 1.89211 A50 2.35562 -0.00012 0.00000 -0.00045 -0.00045 2.35517 A51 2.03535 0.00009 0.00000 0.00053 0.00053 2.03588 A52 1.89209 0.00009 0.00000 -0.00005 -0.00005 1.89205 A53 2.35526 -0.00009 0.00000 -0.00072 -0.00072 2.35454 A54 2.03582 0.00000 0.00000 0.00078 0.00078 2.03660 A55 1.87560 0.00003 0.00000 0.00009 0.00009 1.87569 D1 -0.68297 -0.00020 0.00000 0.02048 0.02050 -0.66248 D2 2.38847 0.00006 0.00000 0.01323 0.01321 2.40169 D3 1.30235 -0.00023 0.00000 0.01834 0.01831 1.32066 D4 1.34426 -0.00018 0.00000 0.01686 0.01687 1.36113 D5 -1.86747 0.00008 0.00000 0.00961 0.00958 -1.85789 D6 -2.95360 -0.00021 0.00000 0.01472 0.01468 -2.93891 D7 -2.83638 -0.00025 0.00000 0.01878 0.01882 -2.81756 D8 0.23506 0.00001 0.00000 0.01153 0.01154 0.24660 D9 -0.85106 -0.00028 0.00000 0.01664 0.01664 -0.83442 D10 -0.19562 0.00004 0.00000 -0.03323 -0.03321 -0.22883 D11 1.89320 0.00004 0.00000 -0.03326 -0.03326 1.85995 D12 -2.36927 -0.00012 0.00000 -0.03375 -0.03372 -2.40300 D13 -2.29877 0.00014 0.00000 -0.03175 -0.03173 -2.33050 D14 -0.20995 0.00015 0.00000 -0.03178 -0.03178 -0.24173 D15 1.81076 -0.00001 0.00000 -0.03227 -0.03224 1.77852 D16 1.97395 0.00022 0.00000 -0.03143 -0.03144 1.94251 D17 -2.22042 0.00023 0.00000 -0.03146 -0.03148 -2.25190 D18 -0.19971 0.00007 0.00000 -0.03195 -0.03195 -0.23166 D19 3.04747 0.00021 0.00000 0.01293 0.01288 3.06035 D20 -1.12325 0.00021 0.00000 0.01618 0.01616 -1.10709 D21 0.89723 0.00021 0.00000 0.01395 0.01393 0.91115 D22 -0.02341 -0.00007 0.00000 0.02035 0.02034 -0.00307 D23 2.08906 -0.00007 0.00000 0.02360 0.02362 2.11267 D24 -2.17365 -0.00007 0.00000 0.02137 0.02138 -2.15227 D25 1.08640 -0.00030 0.00000 0.00828 0.00831 1.09471 D26 -3.08432 -0.00029 0.00000 0.01153 0.01159 -3.07273 D27 -1.06385 -0.00030 0.00000 0.00930 0.00935 -1.05449 D28 2.93663 0.00019 0.00000 0.02154 0.02157 2.95820 D29 -1.09121 0.00023 0.00000 0.02242 0.02248 -1.06873 D30 0.79628 0.00025 0.00000 0.02185 0.02190 0.81818 D31 -1.17636 0.00015 0.00000 0.02194 0.02189 -1.15447 D32 1.07900 0.00019 0.00000 0.02282 0.02279 1.10179 D33 2.96648 0.00021 0.00000 0.02225 0.02222 2.98870 D34 0.87629 0.00015 0.00000 0.02630 0.02631 0.90260 D35 3.13164 0.00019 0.00000 0.02719 0.02722 -3.12433 D36 -1.26406 0.00021 0.00000 0.02661 0.02664 -1.23742 D37 0.88438 0.00015 0.00000 0.01635 0.01632 0.90070 D38 -1.13924 0.00004 0.00000 0.01689 0.01688 -1.12236 D39 3.02736 0.00007 0.00000 0.01314 0.01309 3.04045 D40 -2.23466 0.00005 0.00000 0.03256 0.03256 -2.20210 D41 2.02491 -0.00006 0.00000 0.03310 0.03312 2.05803 D42 -0.09168 -0.00003 0.00000 0.02935 0.02933 -0.06235 D43 -1.04744 0.00025 0.00000 0.02803 0.02806 -1.01938 D44 -3.07106 0.00014 0.00000 0.02856 0.02862 -3.04244 D45 1.09554 0.00017 0.00000 0.02481 0.02483 1.12037 D46 -0.67005 -0.00025 0.00000 0.01795 0.01794 -0.65211 D47 -2.83559 -0.00025 0.00000 0.01819 0.01822 -2.81736 D48 1.34864 -0.00023 0.00000 0.01664 0.01664 1.36528 D49 2.44882 -0.00014 0.00000 0.00162 0.00158 2.45041 D50 0.28329 -0.00014 0.00000 0.00186 0.00187 0.28516 D51 -1.81567 -0.00012 0.00000 0.00032 0.00029 -1.81538 D52 1.34876 0.00016 0.00000 0.02239 0.02232 1.37108 D53 -0.81678 0.00015 0.00000 0.02263 0.02261 -0.79417 D54 -2.91574 0.00017 0.00000 0.02109 0.02103 -2.89471 D55 1.05599 -0.00014 0.00000 0.01309 0.01303 1.06902 D56 -2.98128 -0.00010 0.00000 0.01069 0.01067 -2.97061 D57 -0.82868 -0.00036 0.00000 0.01048 0.01041 -0.81827 D58 -1.11381 0.00004 0.00000 0.01555 0.01564 -1.09817 D59 1.13211 0.00008 0.00000 0.01315 0.01329 1.14539 D60 -2.99847 -0.00017 0.00000 0.01294 0.01302 -2.98546 D61 3.06824 -0.00004 0.00000 0.00627 0.00620 3.07444 D62 -0.96904 0.00000 0.00000 0.00387 0.00385 -0.96519 D63 1.18357 -0.00025 0.00000 0.00366 0.00358 1.18715 D64 -0.20677 0.00005 0.00000 -0.03187 -0.03186 -0.23863 D65 1.97475 0.00006 0.00000 -0.03306 -0.03308 1.94167 D66 -2.30203 0.00004 0.00000 -0.03334 -0.03334 -2.33537 D67 -2.39184 0.00003 0.00000 -0.03290 -0.03287 -2.42471 D68 -0.21032 0.00004 0.00000 -0.03409 -0.03409 -0.24441 D69 1.79609 0.00003 0.00000 -0.03437 -0.03435 1.76174 D70 1.87745 0.00004 0.00000 -0.03351 -0.03351 1.84394 D71 -2.22422 0.00005 0.00000 -0.03470 -0.03473 -2.25895 D72 -0.21782 0.00004 0.00000 -0.03498 -0.03499 -0.25280 D73 -0.00146 -0.00006 0.00000 -0.01961 -0.01960 -0.02106 D74 -1.60038 0.00049 0.00000 -0.00128 -0.00123 -1.60161 D75 1.62433 0.00079 0.00000 -0.00923 -0.00921 1.61512 D76 1.59584 -0.00056 0.00000 -0.01631 -0.01633 1.57951 D77 -0.00308 -0.00001 0.00000 0.00202 0.00203 -0.00105 D78 -3.06155 0.00029 0.00000 -0.00592 -0.00595 -3.06750 D79 -1.62743 -0.00078 0.00000 -0.01611 -0.01611 -1.64354 D80 3.05684 -0.00023 0.00000 0.00222 0.00225 3.05909 D81 -0.00164 0.00007 0.00000 -0.00572 -0.00573 -0.00736 D82 -1.79935 -0.00036 0.00000 0.00756 0.00765 -1.79170 D83 1.33666 -0.00011 0.00000 0.01070 0.01078 1.34744 D84 3.06813 -0.00030 0.00000 0.00488 0.00488 3.07301 D85 -0.07905 -0.00005 0.00000 0.00803 0.00801 -0.07104 D86 0.00078 -0.00010 0.00000 0.00467 0.00465 0.00543 D87 3.13679 0.00015 0.00000 0.00781 0.00778 -3.13862 D88 1.85113 0.00007 0.00000 0.00812 0.00802 1.85914 D89 -1.28358 -0.00015 0.00000 0.00983 0.00974 -1.27384 D90 0.00198 -0.00001 0.00000 0.00498 0.00500 0.00697 D91 -3.13273 -0.00023 0.00000 0.00669 0.00672 -3.12601 D92 -3.06352 0.00024 0.00000 -0.00236 -0.00236 -3.06588 D93 0.08496 0.00003 0.00000 -0.00065 -0.00064 0.08432 D94 -0.00146 -0.00005 0.00000 -0.00197 -0.00200 -0.00345 D95 3.13469 0.00012 0.00000 -0.00332 -0.00337 3.13132 D96 0.00048 0.00009 0.00000 -0.00146 -0.00144 -0.00096 D97 -3.13669 -0.00011 0.00000 -0.00395 -0.00391 -3.14061 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.094716 0.001800 NO RMS Displacement 0.022443 0.001200 NO Predicted change in Energy=-1.667249D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570072 -0.783396 -0.772244 2 6 0 1.512654 -1.308756 0.056124 3 6 0 1.544723 1.373912 -0.008140 4 6 0 2.689485 0.792669 -0.660576 5 1 0 3.576981 -1.154410 -0.436536 6 1 0 2.434023 -1.078176 -1.846313 7 1 0 3.620068 0.959123 -0.051135 8 1 0 2.853130 1.214656 -1.685313 9 6 0 1.284194 -0.723728 1.351529 10 1 0 0.390476 -1.153911 1.867994 11 1 0 2.181205 -0.874695 2.014127 12 6 0 1.121143 0.850449 1.266971 13 1 0 0.065204 1.140498 1.501889 14 1 0 1.773796 1.229854 2.101084 15 1 0 0.984927 2.178863 -0.496812 16 1 0 0.851359 -2.091337 -0.331977 17 6 0 -0.708322 -0.642970 -1.364612 18 1 0 -1.204693 -1.298421 -0.649832 19 6 0 -0.644318 0.713792 -1.399702 20 1 0 -1.077412 1.446271 -0.719107 21 6 0 0.073959 1.104718 -2.648729 22 6 0 -0.043041 -1.165695 -2.593752 23 8 0 0.420742 -0.069530 -3.349318 24 8 0 0.409220 2.161734 -3.153968 25 8 0 0.171190 -2.275180 -3.050474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442335 0.000000 3 C 2.507822 2.683629 0.000000 4 C 1.584522 2.512883 1.440137 0.000000 5 H 1.124374 2.127906 3.272003 2.151502 0.000000 6 H 1.122065 2.126347 3.190998 2.229640 1.816490 7 H 2.158439 3.097737 2.116826 1.124771 2.148816 8 H 2.214955 3.346205 2.133120 1.120240 2.774144 9 C 2.483435 1.439627 2.513298 2.884938 2.939309 10 H 3.443657 2.136851 3.352917 3.932974 3.932515 11 H 2.814856 2.114035 3.090453 3.192568 2.834110 12 C 2.987849 2.506312 1.441992 2.485654 3.598964 13 H 3.891968 3.191269 2.126887 3.418200 4.621328 14 H 3.597672 3.270260 2.126512 2.942173 3.921187 15 H 3.370983 3.570395 1.095500 2.203150 4.222924 16 H 2.204205 1.095611 3.548742 3.435720 2.884056 17 C 3.334439 2.719282 3.314218 3.755239 4.414376 18 H 3.811704 2.807571 3.887470 4.420113 4.788595 19 C 3.601052 3.295855 2.676584 3.415665 4.715637 20 H 4.275322 3.860000 2.717776 3.823629 5.339173 21 C 3.649212 3.900119 3.034522 3.300167 4.718963 22 C 3.208178 3.076117 3.956765 3.878022 4.214056 23 O 3.430822 3.784837 3.809243 3.622142 4.429798 24 O 4.360697 4.854540 3.436025 3.645675 5.330662 25 O 3.629103 3.519155 4.945530 4.633047 4.437140 6 7 8 9 10 6 H 0.000000 7 H 2.963099 0.000000 8 H 2.336375 1.823192 0.000000 9 C 3.416713 3.202461 3.929542 0.000000 10 H 4.240035 4.310247 4.929580 1.118269 0.000000 11 H 3.874057 3.114244 4.301479 1.125369 1.818248 12 C 3.890474 2.827338 3.442151 1.584856 2.216430 13 H 4.663076 3.883534 4.235126 2.232461 2.346092 14 H 4.620048 2.848519 3.937257 2.148959 2.765906 15 H 3.811737 2.937748 2.415039 3.454122 4.129535 16 H 2.413407 4.129155 4.094898 2.211762 2.435375 17 C 3.208702 4.798633 4.029586 3.369579 3.452269 18 H 3.836708 5.360341 4.884026 3.245039 2.984107 19 C 3.589818 4.479264 3.544655 3.654435 3.903454 20 H 4.469184 4.769677 4.054179 3.817540 3.950789 21 C 3.313427 4.398133 2.943475 4.561792 5.059879 22 C 2.588855 4.939445 3.857349 4.185944 4.482774 23 O 2.707341 4.708697 3.214741 4.824053 5.328898 24 O 4.038169 4.624218 3.004431 5.421344 6.017803 25 O 2.828999 5.599242 4.608191 4.798272 5.049422 11 12 13 14 15 11 H 0.000000 12 C 2.158262 0.000000 13 H 2.966622 1.119965 0.000000 14 H 2.145383 1.125010 1.812816 0.000000 15 H 4.130389 2.212277 2.432879 2.876108 0.000000 16 H 2.958531 3.359095 3.798139 4.219121 4.275467 17 C 4.451846 3.535883 3.463514 4.656117 3.403367 18 H 4.329032 3.701525 3.491543 4.778191 4.112099 19 C 4.707557 3.201042 3.017405 4.285918 2.369827 20 H 4.845207 3.022111 2.516326 4.016180 2.199852 21 C 5.486418 4.061274 4.150782 5.046367 2.571847 22 C 5.124890 4.508364 4.701545 5.575037 4.079209 23 O 5.702110 4.758891 5.012463 5.764203 3.675645 24 O 6.250523 4.665941 4.778941 5.508724 2.718862 25 O 5.625984 5.414084 5.692285 6.433674 5.198255 16 17 18 19 20 16 H 0.000000 17 C 2.365736 0.000000 18 H 2.226454 1.089455 0.000000 19 C 3.353481 1.358724 2.219308 0.000000 20 H 4.047802 2.217618 2.748515 1.089635 0.000000 21 C 4.023240 2.305501 3.377221 1.492921 2.272830 22 C 2.602382 1.492188 2.268453 2.306461 3.377363 23 O 3.657525 2.354289 3.382224 2.355621 3.385281 24 O 5.123254 3.509567 4.565971 2.506776 2.941175 25 O 2.808319 2.505949 2.934314 3.510563 4.565466 21 22 23 24 25 21 C 0.000000 22 C 2.274091 0.000000 23 O 1.410653 1.409806 0.000000 24 O 1.218585 3.404433 2.239829 0.000000 25 O 3.405079 1.218789 2.239749 4.444500 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072087 0.754543 1.440063 2 6 0 1.365268 1.368327 0.168197 3 6 0 1.442328 -1.312358 0.068927 4 6 0 1.294802 -0.813999 1.412009 5 1 0 1.776166 1.112438 2.240313 6 1 0 0.025410 0.982977 1.773700 7 1 0 2.240894 -0.971657 1.999515 8 1 0 0.449372 -1.307300 1.956839 9 6 0 2.476077 0.877208 -0.604740 10 1 0 2.557423 1.370169 -1.605189 11 1 0 3.442201 1.040717 -0.051273 12 6 0 2.403612 -0.692717 -0.809320 13 1 0 2.194709 -0.930942 -1.883531 14 1 0 3.449083 -1.038681 -0.579215 15 1 0 0.803420 -2.128121 -0.286666 16 1 0 0.703593 2.145797 -0.229411 17 6 0 -0.813529 0.686635 -1.309178 18 1 0 -0.398041 1.403774 -2.016280 19 6 0 -0.757188 -0.670908 -1.314827 20 1 0 -0.283415 -1.342314 -2.030411 21 6 0 -1.579150 -1.166631 -0.171389 22 6 0 -1.680922 1.105180 -0.169408 23 8 0 -2.126874 -0.053041 0.499325 24 8 0 -1.852210 -2.265115 0.279964 25 8 0 -2.058556 2.174590 0.276911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1577958 0.7405942 0.6037978 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.5844715358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.006573 -0.002734 -0.004273 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.652395280542E-02 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061059 0.000107774 0.000492967 2 6 -0.000433682 0.000394681 -0.000495713 3 6 -0.000111020 0.000376574 0.000188663 4 6 0.000192809 0.000118606 0.000254202 5 1 -0.000036810 0.000024320 0.000163133 6 1 0.000379886 -0.000275233 0.000070227 7 1 0.000100123 0.000019873 -0.000143017 8 1 0.000122263 -0.000018985 0.000394839 9 6 0.000186469 -0.000482246 0.000053822 10 1 -0.000105767 0.000044206 -0.000150413 11 1 -0.000091127 -0.000037079 0.000108499 12 6 0.000339230 -0.000116821 -0.000109249 13 1 0.000061162 0.000100647 0.000157774 14 1 0.000159295 -0.000100096 -0.000084342 15 1 -0.000134831 -0.000165739 -0.000217640 16 1 0.000120696 -0.000144994 0.000133443 17 6 -0.000407973 0.000198843 0.000036514 18 1 0.000195952 0.000142679 0.000219509 19 6 0.000324049 -0.000522477 -0.000282262 20 1 0.000065353 0.000004807 -0.000074781 21 6 -0.000286093 -0.000169115 -0.000080456 22 6 -0.000277504 -0.000081791 -0.000053008 23 8 -0.000278572 0.000288690 -0.000303545 24 8 -0.000218656 0.000307196 -0.000289662 25 8 0.000073686 -0.000014323 0.000010495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522477 RMS 0.000224354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000756431 RMS 0.000209261 Search for a saddle point. Step number 43 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01202 0.00075 0.00148 0.00706 0.00828 Eigenvalues --- 0.01080 0.01390 0.01750 0.02087 0.02376 Eigenvalues --- 0.02581 0.03032 0.03195 0.03341 0.03634 Eigenvalues --- 0.03714 0.03791 0.04060 0.04173 0.04488 Eigenvalues --- 0.04773 0.05146 0.05261 0.05683 0.06022 Eigenvalues --- 0.06233 0.06417 0.06767 0.06988 0.07482 Eigenvalues --- 0.07579 0.08714 0.08954 0.09660 0.10147 Eigenvalues --- 0.11568 0.12711 0.13181 0.14450 0.17016 Eigenvalues --- 0.17897 0.22496 0.26450 0.27389 0.28748 Eigenvalues --- 0.31528 0.31654 0.31867 0.31972 0.33280 Eigenvalues --- 0.33718 0.34804 0.35100 0.35394 0.35501 Eigenvalues --- 0.36128 0.37777 0.38769 0.38970 0.41698 Eigenvalues --- 0.43684 0.46477 0.47332 0.54614 0.59092 Eigenvalues --- 0.67788 1.10694 1.20117 1.37013 Eigenvectors required to have negative eigenvalues: R11 R7 D5 D23 D24 1 -0.52748 -0.45382 0.19464 -0.18701 -0.18475 A12 D2 D8 D22 D41 1 0.17570 0.16667 0.15836 -0.15227 -0.14842 RFO step: Lambda0=8.688731431D-06 Lambda=-1.52237082D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00406662 RMS(Int)= 0.00000894 Iteration 2 RMS(Cart)= 0.00001026 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72562 -0.00008 0.00000 0.00071 0.00071 2.72633 R2 2.99431 0.00020 0.00000 -0.00126 -0.00125 2.99306 R3 2.12476 0.00001 0.00000 0.00001 0.00001 2.12476 R4 2.12040 -0.00004 0.00000 0.00026 0.00026 2.12065 R5 2.72050 -0.00029 0.00000 0.00021 0.00021 2.72071 R6 2.07041 -0.00002 0.00000 0.00001 0.00001 2.07042 R7 5.13870 0.00046 0.00000 -0.00484 -0.00483 5.13386 R8 2.72147 0.00013 0.00000 0.00116 0.00116 2.72263 R9 2.72497 -0.00012 0.00000 0.00061 0.00061 2.72558 R10 2.07019 0.00004 0.00000 0.00006 0.00006 2.07025 R11 5.05801 0.00073 0.00000 -0.01714 -0.01714 5.04087 R12 2.12551 0.00001 0.00000 0.00015 0.00015 2.12566 R13 2.11695 -0.00035 0.00000 0.00039 0.00039 2.11734 R14 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 R15 2.12664 0.00000 0.00000 0.00001 0.00001 2.12665 R16 2.99494 -0.00015 0.00000 -0.00089 -0.00090 2.99405 R17 2.11643 0.00000 0.00000 0.00011 0.00011 2.11654 R18 2.12596 0.00000 0.00000 0.00004 0.00004 2.12600 R19 2.05877 -0.00003 0.00000 -0.00014 -0.00014 2.05863 R20 2.56762 -0.00003 0.00000 0.00040 0.00040 2.56802 R21 2.81983 0.00012 0.00000 -0.00002 -0.00002 2.81981 R22 2.05911 -0.00007 0.00000 -0.00008 -0.00008 2.05903 R23 2.82121 0.00010 0.00000 -0.00015 -0.00015 2.82106 R24 2.66575 -0.00019 0.00000 -0.00069 -0.00069 2.66506 R25 2.30279 0.00033 0.00000 0.00015 0.00015 2.30294 R26 2.66415 0.00018 0.00000 0.00058 0.00058 2.66472 R27 2.30318 0.00002 0.00000 0.00001 0.00001 2.30319 A1 1.95743 0.00005 0.00000 0.00027 0.00027 1.95770 A2 1.94429 -0.00009 0.00000 0.00053 0.00053 1.94482 A3 1.94462 0.00004 0.00000 -0.00152 -0.00152 1.94309 A4 1.81283 0.00010 0.00000 0.00112 0.00112 1.81395 A5 1.91549 -0.00003 0.00000 0.00083 0.00083 1.91632 A6 1.88357 -0.00007 0.00000 -0.00108 -0.00108 1.88249 A7 2.07729 -0.00020 0.00000 0.00025 0.00025 2.07754 A8 2.09351 0.00034 0.00000 -0.00028 -0.00028 2.09324 A9 1.78190 0.00053 0.00000 -0.00270 -0.00271 1.77919 A10 2.10974 -0.00012 0.00000 0.00030 0.00029 2.11002 A11 1.81421 -0.00022 0.00000 0.00083 0.00083 1.81504 A12 1.04354 0.00002 0.00000 0.00529 0.00530 1.04883 A13 2.08013 -0.00032 0.00000 -0.00134 -0.00134 2.07878 A14 2.09516 0.00030 0.00000 -0.00063 -0.00065 2.09451 A15 1.89129 0.00052 0.00000 0.00202 0.00202 1.89331 A16 2.10724 0.00003 0.00000 0.00224 0.00224 2.10947 A17 1.70113 -0.00020 0.00000 -0.00029 -0.00029 1.70084 A18 1.08307 -0.00009 0.00000 0.00573 0.00573 1.08880 A19 1.95354 -0.00011 0.00000 -0.00045 -0.00046 1.95309 A20 1.82114 0.00011 0.00000 0.00028 0.00029 1.82142 A21 1.89782 -0.00001 0.00000 0.00097 0.00097 1.89879 A22 1.93100 0.00002 0.00000 -0.00122 -0.00122 1.92977 A23 1.95897 0.00010 0.00000 0.00032 0.00032 1.95929 A24 1.89551 -0.00012 0.00000 0.00014 0.00014 1.89565 A25 1.96717 -0.00001 0.00000 -0.00017 -0.00017 1.96700 A26 1.92708 0.00002 0.00000 -0.00003 -0.00003 1.92705 A27 1.95191 -0.00001 0.00000 -0.00078 -0.00078 1.95113 A28 1.88967 0.00001 0.00000 0.00015 0.00015 1.88981 A29 1.90129 -0.00002 0.00000 0.00048 0.00047 1.90177 A30 1.82003 0.00001 0.00000 0.00043 0.00043 1.82047 A31 1.95792 0.00017 0.00000 0.00090 0.00091 1.95882 A32 1.94811 -0.00005 0.00000 -0.00058 -0.00058 1.94753 A33 1.94205 -0.00004 0.00000 -0.00049 -0.00049 1.94156 A34 1.92095 -0.00009 0.00000 -0.00007 -0.00007 1.92088 A35 1.80877 -0.00002 0.00000 0.00028 0.00028 1.80905 A36 1.87980 0.00003 0.00000 -0.00002 -0.00002 1.87978 A37 1.45256 -0.00046 0.00000 -0.00473 -0.00473 1.44782 A38 1.79210 0.00013 0.00000 -0.00128 -0.00128 1.79082 A39 1.55125 0.00058 0.00000 0.00761 0.00761 1.55886 A40 2.26421 0.00010 0.00000 0.00018 0.00017 2.26439 A41 2.13271 0.00005 0.00000 0.00016 0.00017 2.13288 A42 1.88339 -0.00016 0.00000 -0.00037 -0.00037 1.88302 A43 1.84561 -0.00017 0.00000 0.00237 0.00236 1.84798 A44 1.40458 -0.00023 0.00000 -0.00015 -0.00014 1.40443 A45 1.54770 0.00075 0.00000 0.00325 0.00325 1.55094 A46 2.26062 0.00004 0.00000 0.00014 0.00014 2.26076 A47 1.88152 0.00009 0.00000 0.00022 0.00021 1.88173 A48 2.13859 -0.00016 0.00000 -0.00077 -0.00078 2.13781 A49 1.89211 0.00006 0.00000 0.00011 0.00011 1.89222 A50 2.35517 -0.00005 0.00000 0.00003 0.00003 2.35520 A51 2.03588 -0.00001 0.00000 -0.00014 -0.00014 2.03575 A52 1.89205 0.00010 0.00000 0.00005 0.00005 1.89210 A53 2.35454 -0.00003 0.00000 0.00054 0.00054 2.35508 A54 2.03660 -0.00007 0.00000 -0.00059 -0.00060 2.03600 A55 1.87569 -0.00009 0.00000 0.00001 0.00000 1.87569 D1 -0.66248 -0.00029 0.00000 0.00148 0.00148 -0.66100 D2 2.40169 0.00000 0.00000 0.00541 0.00541 2.40710 D3 1.32066 -0.00029 0.00000 0.00073 0.00073 1.32139 D4 1.36113 -0.00019 0.00000 0.00339 0.00339 1.36452 D5 -1.85789 0.00010 0.00000 0.00732 0.00732 -1.85057 D6 -2.93891 -0.00019 0.00000 0.00264 0.00264 -2.93627 D7 -2.81756 -0.00032 0.00000 0.00133 0.00133 -2.81623 D8 0.24660 -0.00003 0.00000 0.00527 0.00527 0.25187 D9 -0.83442 -0.00032 0.00000 0.00059 0.00059 -0.83383 D10 -0.22883 0.00004 0.00000 -0.00285 -0.00284 -0.23167 D11 1.85995 0.00007 0.00000 -0.00438 -0.00438 1.85557 D12 -2.40300 -0.00001 0.00000 -0.00364 -0.00364 -2.40664 D13 -2.33050 0.00007 0.00000 -0.00431 -0.00431 -2.33482 D14 -0.24173 0.00010 0.00000 -0.00585 -0.00585 -0.24757 D15 1.77852 0.00001 0.00000 -0.00511 -0.00511 1.77341 D16 1.94251 0.00011 0.00000 -0.00401 -0.00401 1.93850 D17 -2.25190 0.00014 0.00000 -0.00554 -0.00554 -2.25745 D18 -0.23166 0.00005 0.00000 -0.00481 -0.00481 -0.23647 D19 3.06035 0.00019 0.00000 -0.00017 -0.00017 3.06018 D20 -1.10709 0.00021 0.00000 -0.00012 -0.00012 -1.10721 D21 0.91115 0.00023 0.00000 -0.00007 -0.00007 0.91108 D22 -0.00307 -0.00012 0.00000 -0.00412 -0.00412 -0.00719 D23 2.11267 -0.00010 0.00000 -0.00407 -0.00407 2.10861 D24 -2.15227 -0.00008 0.00000 -0.00402 -0.00402 -2.15629 D25 1.09471 -0.00021 0.00000 0.00250 0.00250 1.09720 D26 -3.07273 -0.00020 0.00000 0.00255 0.00255 -3.07018 D27 -1.05449 -0.00018 0.00000 0.00259 0.00259 -1.05190 D28 2.95820 0.00021 0.00000 -0.00368 -0.00368 2.95452 D29 -1.06873 0.00023 0.00000 -0.00445 -0.00444 -1.07317 D30 0.81818 0.00020 0.00000 -0.00314 -0.00314 0.81504 D31 -1.15447 0.00013 0.00000 -0.00425 -0.00425 -1.15872 D32 1.10179 0.00015 0.00000 -0.00502 -0.00502 1.09677 D33 2.98870 0.00012 0.00000 -0.00372 -0.00371 2.98499 D34 0.90260 0.00010 0.00000 -0.00448 -0.00449 0.89811 D35 -3.12433 0.00012 0.00000 -0.00526 -0.00525 -3.12958 D36 -1.23742 0.00010 0.00000 -0.00395 -0.00394 -1.24137 D37 0.90070 0.00015 0.00000 0.00196 0.00196 0.90266 D38 -1.12236 0.00007 0.00000 0.00266 0.00265 -1.11971 D39 3.04045 0.00014 0.00000 0.00312 0.00312 3.04357 D40 -2.20210 0.00002 0.00000 -0.00594 -0.00593 -2.20803 D41 2.05803 -0.00006 0.00000 -0.00524 -0.00524 2.05279 D42 -0.06235 0.00001 0.00000 -0.00477 -0.00477 -0.06712 D43 -1.01938 0.00021 0.00000 0.00163 0.00163 -1.01775 D44 -3.04244 0.00013 0.00000 0.00232 0.00233 -3.04012 D45 1.12037 0.00020 0.00000 0.00279 0.00279 1.12316 D46 -0.65211 -0.00030 0.00000 -0.00043 -0.00044 -0.65255 D47 -2.81736 -0.00027 0.00000 -0.00059 -0.00059 -2.81795 D48 1.36528 -0.00025 0.00000 0.00017 0.00017 1.36545 D49 2.45041 -0.00017 0.00000 0.00745 0.00746 2.45786 D50 0.28516 -0.00013 0.00000 0.00730 0.00730 0.29246 D51 -1.81538 -0.00011 0.00000 0.00806 0.00806 -1.80732 D52 1.37108 0.00006 0.00000 0.00127 0.00127 1.37235 D53 -0.79417 0.00010 0.00000 0.00112 0.00112 -0.79305 D54 -2.89471 0.00012 0.00000 0.00188 0.00188 -2.89284 D55 1.06902 -0.00014 0.00000 -0.00500 -0.00500 1.06402 D56 -2.97061 -0.00015 0.00000 -0.00486 -0.00486 -2.97547 D57 -0.81827 -0.00044 0.00000 -0.00633 -0.00633 -0.82461 D58 -1.09817 0.00012 0.00000 -0.00413 -0.00413 -1.10229 D59 1.14539 0.00011 0.00000 -0.00399 -0.00399 1.14140 D60 -2.98546 -0.00018 0.00000 -0.00546 -0.00546 -2.99092 D61 3.07444 -0.00003 0.00000 -0.00591 -0.00590 3.06854 D62 -0.96519 -0.00004 0.00000 -0.00577 -0.00576 -0.97095 D63 1.18715 -0.00033 0.00000 -0.00723 -0.00723 1.17991 D64 -0.23863 0.00007 0.00000 -0.00031 -0.00031 -0.23894 D65 1.94167 0.00006 0.00000 -0.00045 -0.00045 1.94121 D66 -2.33537 0.00004 0.00000 -0.00036 -0.00036 -2.33574 D67 -2.42471 0.00010 0.00000 0.00011 0.00011 -2.42460 D68 -0.24441 0.00009 0.00000 -0.00004 -0.00004 -0.24445 D69 1.76174 0.00007 0.00000 0.00005 0.00005 1.76179 D70 1.84394 0.00009 0.00000 -0.00049 -0.00049 1.84345 D71 -2.25895 0.00008 0.00000 -0.00063 -0.00063 -2.25958 D72 -0.25280 0.00006 0.00000 -0.00054 -0.00054 -0.25335 D73 -0.02106 -0.00004 0.00000 0.00438 0.00439 -0.01668 D74 -1.60161 0.00040 0.00000 0.00258 0.00258 -1.59904 D75 1.61512 0.00076 0.00000 0.00881 0.00881 1.62392 D76 1.57951 -0.00052 0.00000 -0.00291 -0.00291 1.57660 D77 -0.00105 -0.00008 0.00000 -0.00471 -0.00472 -0.00576 D78 -3.06750 0.00028 0.00000 0.00152 0.00151 -3.06599 D79 -1.64354 -0.00067 0.00000 -0.00331 -0.00331 -1.64685 D80 3.05909 -0.00023 0.00000 -0.00511 -0.00511 3.05398 D81 -0.00736 0.00013 0.00000 0.00112 0.00112 -0.00625 D82 -1.79170 -0.00045 0.00000 -0.00230 -0.00230 -1.79400 D83 1.34744 -0.00023 0.00000 -0.00438 -0.00438 1.34306 D84 3.07301 -0.00027 0.00000 -0.00153 -0.00153 3.07148 D85 -0.07104 -0.00005 0.00000 -0.00361 -0.00361 -0.07465 D86 0.00543 -0.00014 0.00000 -0.00118 -0.00118 0.00425 D87 -3.13862 0.00009 0.00000 -0.00325 -0.00325 3.14132 D88 1.85914 0.00000 0.00000 0.00287 0.00287 1.86201 D89 -1.27384 -0.00020 0.00000 0.00251 0.00251 -1.27133 D90 0.00697 -0.00007 0.00000 -0.00070 -0.00070 0.00627 D91 -3.12601 -0.00028 0.00000 -0.00106 -0.00106 -3.12707 D92 -3.06588 0.00024 0.00000 0.00495 0.00495 -3.06094 D93 0.08432 0.00004 0.00000 0.00459 0.00459 0.08891 D94 -0.00345 -0.00002 0.00000 -0.00004 -0.00004 -0.00350 D95 3.13132 0.00015 0.00000 0.00024 0.00024 3.13156 D96 -0.00096 0.00009 0.00000 0.00071 0.00071 -0.00025 D97 -3.14061 -0.00009 0.00000 0.00235 0.00235 -3.13825 Item Value Threshold Converged? Maximum Force 0.000756 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.017093 0.001800 NO RMS Displacement 0.004067 0.001200 NO Predicted change in Energy=-3.275494D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.569414 -0.785402 -0.770433 2 6 0 1.512319 -1.309763 0.059637 3 6 0 1.542854 1.372656 -0.011559 4 6 0 2.689372 0.790120 -0.661110 5 1 0 3.576635 -1.157390 -0.436733 6 1 0 2.431111 -1.082483 -1.843723 7 1 0 3.617928 0.957377 -0.048654 8 1 0 2.856187 1.211376 -1.685864 9 6 0 1.283479 -0.722105 1.353907 10 1 0 0.390040 -1.151917 1.871161 11 1 0 2.180653 -0.871029 2.016758 12 6 0 1.119422 0.851240 1.264805 13 1 0 0.063097 1.141163 1.498423 14 1 0 1.771430 1.233787 2.098015 15 1 0 0.987915 2.180778 -0.500604 16 1 0 0.853974 -2.096327 -0.325428 17 6 0 -0.703294 -0.644659 -1.364891 18 1 0 -1.196462 -1.302402 -0.650109 19 6 0 -0.639487 0.712417 -1.396155 20 1 0 -1.072895 1.442997 -0.713792 21 6 0 0.071435 1.107510 -2.647980 22 6 0 -0.043688 -1.163089 -2.598890 23 8 0 0.415061 -0.064033 -3.353898 24 8 0 0.402879 2.166314 -3.152187 25 8 0 0.171381 -2.270801 -3.059520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442713 0.000000 3 C 2.507375 2.683537 0.000000 4 C 1.583859 2.512855 1.440753 0.000000 5 H 1.124377 2.128615 3.273862 2.151830 0.000000 6 H 1.122202 2.125703 3.189598 2.229779 1.815890 7 H 2.158153 3.096004 2.116546 1.124852 2.150477 8 H 2.215260 3.347969 2.134046 1.120449 2.773162 9 C 2.484040 1.439738 2.513920 2.885074 2.941841 10 H 3.444129 2.136830 3.353667 3.933298 3.934564 11 H 2.815474 2.114114 3.091112 3.192050 2.837320 12 C 2.987183 2.505340 1.442315 2.485483 3.601072 13 H 3.891142 3.190202 2.126808 3.418206 4.623108 14 H 3.597484 3.269827 2.126460 2.941467 3.924467 15 H 3.372265 3.573898 1.095529 2.203327 4.224797 16 H 2.204380 1.095618 3.550622 3.436997 2.882166 17 C 3.329235 2.716724 3.308512 3.750211 4.409327 18 H 3.803102 2.800230 3.881692 4.413443 4.780064 19 C 3.596114 3.292235 2.667514 3.409931 4.710876 20 H 4.270291 3.854765 2.709284 3.818858 5.334501 21 C 3.653519 3.905195 3.030856 3.301815 4.722903 22 C 3.211573 3.083900 3.954921 3.878097 4.216834 23 O 3.440335 3.795793 3.808836 3.626732 4.438562 24 O 4.367980 4.861047 3.434091 3.650675 5.337923 25 O 3.632753 3.528576 4.944267 4.632697 4.440095 6 7 8 9 10 6 H 0.000000 7 H 2.965104 0.000000 8 H 2.338247 1.823519 0.000000 9 C 3.416397 3.199608 3.930899 0.000000 10 H 4.239240 4.307444 4.931477 1.118268 0.000000 11 H 3.874371 3.110426 4.301414 1.125375 1.818349 12 C 3.888798 2.824707 3.442745 1.584382 2.216371 13 H 4.660690 3.881243 4.236268 2.232036 2.346069 14 H 4.619262 2.845021 3.936362 2.148792 2.766095 15 H 3.812565 2.935632 2.415578 3.457355 4.133955 16 H 2.412563 4.128094 4.098847 2.212042 2.435601 17 C 3.200853 4.792907 4.027132 3.368254 3.453219 18 H 3.825227 5.352261 4.880147 3.240823 2.982689 19 C 3.584767 4.472286 3.542968 3.649451 3.900131 20 H 4.464622 4.762568 4.054165 3.809927 3.944076 21 C 3.318278 4.399619 2.948101 4.564170 5.062524 22 C 2.588706 4.940396 3.857586 4.192904 4.491057 23 O 2.717044 4.714476 3.219954 4.832251 5.337168 24 O 4.047281 4.629253 3.013425 5.424325 6.020369 25 O 2.827833 5.600458 4.606590 4.807656 5.060763 11 12 13 14 15 11 H 0.000000 12 C 2.158206 0.000000 13 H 2.966754 1.120025 0.000000 14 H 2.145767 1.125032 1.812868 0.000000 15 H 4.131980 2.213964 2.435611 2.874632 0.000000 16 H 2.957578 3.359681 3.799113 4.219534 4.282786 17 C 4.450162 3.532040 3.460504 4.652369 3.404450 18 H 4.324715 3.697078 3.489081 4.774183 4.114171 19 C 4.701964 3.192763 3.009323 4.277098 2.367812 20 H 4.836961 3.011856 2.505090 4.005023 2.199252 21 C 5.488460 4.058797 4.146547 5.042856 2.569642 22 C 5.131977 4.509820 4.702015 5.576789 4.080252 23 O 5.710736 4.760910 5.012125 5.766059 3.675409 24 O 6.253313 4.663976 4.774365 5.505194 2.715394 25 O 5.636056 5.417167 5.694564 6.437581 5.199166 16 17 18 19 20 16 H 0.000000 17 C 2.369157 0.000000 18 H 2.222615 1.089382 0.000000 19 C 3.356475 1.358936 2.219528 0.000000 20 H 4.048514 2.217847 2.748916 1.089591 0.000000 21 C 4.033756 2.305780 3.377385 1.492841 2.272251 22 C 2.616363 1.492180 2.268489 2.306311 3.377061 23 O 3.673485 2.354568 3.382460 2.355357 3.384570 24 O 5.134604 3.509931 4.566210 2.506789 2.940555 25 O 2.823407 2.506223 2.934970 3.510538 4.565408 21 22 23 24 25 21 C 0.000000 22 C 2.274046 0.000000 23 O 1.410289 1.410110 0.000000 24 O 1.218665 3.404480 2.239483 0.000000 25 O 3.404753 1.218795 2.239612 4.444115 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.075043 0.759735 1.437711 2 6 0 1.371540 1.368702 0.163871 3 6 0 1.437219 -1.312502 0.073310 4 6 0 1.293218 -0.808868 1.415467 5 1 0 1.777619 1.119445 2.238473 6 1 0 0.028277 0.993228 1.768016 7 1 0 2.240727 -0.967070 2.000696 8 1 0 0.447982 -1.298664 1.964176 9 6 0 2.480799 0.870971 -0.607266 10 1 0 2.564261 1.360770 -1.609091 11 1 0 3.447333 1.032330 -0.053873 12 6 0 2.401218 -0.698799 -0.806659 13 1 0 2.191048 -0.939511 -1.880132 14 1 0 3.445058 -1.049056 -0.575544 15 1 0 0.798911 -2.131495 -0.275972 16 1 0 0.715143 2.150271 -0.234465 17 6 0 -0.809004 0.686941 -1.306169 18 1 0 -0.390782 1.403663 -2.011970 19 6 0 -0.751510 -0.670773 -1.309904 20 1 0 -0.277143 -1.342876 -2.024370 21 6 0 -1.580204 -1.166140 -0.171286 22 6 0 -1.682776 1.105592 -0.171333 23 8 0 -2.132401 -0.052766 0.495343 24 8 0 -1.855854 -2.264544 0.278903 25 8 0 -2.061957 2.174787 0.274204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1588152 0.7399515 0.6031112 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.5448726545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000973 0.000342 0.000469 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.652836036170E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069316 0.000137062 0.000305366 2 6 -0.000396959 0.000248532 -0.000683377 3 6 0.000137735 0.000332294 -0.000005561 4 6 -0.000013005 -0.000007395 0.000322825 5 1 -0.000060214 0.000042238 0.000240681 6 1 0.000407230 -0.000188362 0.000057056 7 1 0.000123131 0.000044652 -0.000201318 8 1 0.000069593 -0.000117681 0.000555226 9 6 0.000161643 -0.000239561 -0.000080832 10 1 -0.000098196 0.000045943 -0.000131097 11 1 -0.000096048 -0.000072480 0.000115529 12 6 0.000132779 -0.000064056 -0.000136402 13 1 0.000073187 0.000104376 0.000182732 14 1 0.000164454 -0.000068186 -0.000089554 15 1 -0.000157920 -0.000192056 -0.000054321 16 1 0.000087925 -0.000084744 0.000086810 17 6 -0.000045633 0.000031315 0.000052802 18 1 0.000140112 0.000150356 0.000199960 19 6 0.000218266 -0.000305135 -0.000281651 20 1 0.000094021 -0.000018485 0.000036059 21 6 -0.000285445 -0.000064039 -0.000064636 22 6 -0.000063270 0.000003993 0.000070882 23 8 -0.000290095 -0.000019349 -0.000286300 24 8 -0.000227333 0.000328955 -0.000237439 25 8 -0.000006643 -0.000028188 0.000026558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683377 RMS 0.000195110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000723682 RMS 0.000192278 Search for a saddle point. Step number 44 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00936 0.00087 0.00186 0.00621 0.00841 Eigenvalues --- 0.01086 0.01388 0.01747 0.02081 0.02370 Eigenvalues --- 0.02569 0.03024 0.03200 0.03352 0.03629 Eigenvalues --- 0.03715 0.03791 0.04047 0.04176 0.04487 Eigenvalues --- 0.04771 0.05144 0.05260 0.05682 0.06013 Eigenvalues --- 0.06234 0.06417 0.06766 0.06987 0.07483 Eigenvalues --- 0.07579 0.08715 0.08950 0.09654 0.10138 Eigenvalues --- 0.11562 0.12716 0.13180 0.14456 0.17016 Eigenvalues --- 0.17891 0.22496 0.26448 0.27379 0.28744 Eigenvalues --- 0.31527 0.31654 0.31867 0.31972 0.33282 Eigenvalues --- 0.33718 0.34805 0.35100 0.35394 0.35500 Eigenvalues --- 0.36122 0.37777 0.38769 0.38964 0.41702 Eigenvalues --- 0.43678 0.46476 0.47332 0.54588 0.59093 Eigenvalues --- 0.67764 1.10590 1.20115 1.36748 Eigenvectors required to have negative eigenvalues: R11 R7 D23 D24 D5 1 -0.49689 -0.47420 -0.20059 -0.19391 0.18392 A12 D22 D2 D8 D41 1 0.16737 -0.16453 0.15553 0.14955 -0.14599 RFO step: Lambda0=4.857361678D-07 Lambda=-1.20622982D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00488039 RMS(Int)= 0.00001222 Iteration 2 RMS(Cart)= 0.00001489 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72633 -0.00019 0.00000 0.00003 0.00003 2.72636 R2 2.99306 0.00008 0.00000 -0.00141 -0.00141 2.99165 R3 2.12476 0.00000 0.00000 0.00004 0.00004 2.12481 R4 2.12065 -0.00005 0.00000 0.00010 0.00010 2.12075 R5 2.72071 -0.00022 0.00000 -0.00006 -0.00006 2.72065 R6 2.07042 -0.00002 0.00000 -0.00013 -0.00013 2.07029 R7 5.13386 0.00010 0.00000 -0.00338 -0.00337 5.13049 R8 2.72263 -0.00003 0.00000 -0.00005 -0.00005 2.72258 R9 2.72558 -0.00021 0.00000 0.00006 0.00006 2.72564 R10 2.07025 -0.00004 0.00000 -0.00024 -0.00024 2.07001 R11 5.04087 0.00061 0.00000 -0.00933 -0.00934 5.03154 R12 2.12566 0.00000 0.00000 0.00024 0.00024 2.12591 R13 2.11734 -0.00054 0.00000 -0.00100 -0.00100 2.11634 R14 2.11322 0.00000 0.00000 0.00005 0.00005 2.11327 R15 2.12665 0.00000 0.00000 -0.00004 -0.00004 2.12661 R16 2.99405 -0.00018 0.00000 0.00012 0.00011 2.99416 R17 2.11654 0.00000 0.00000 -0.00003 -0.00003 2.11651 R18 2.12600 0.00001 0.00000 0.00003 0.00003 2.12604 R19 2.05863 -0.00002 0.00000 -0.00002 -0.00002 2.05861 R20 2.56802 0.00005 0.00000 -0.00004 -0.00003 2.56799 R21 2.81981 -0.00001 0.00000 -0.00028 -0.00028 2.81953 R22 2.05903 -0.00003 0.00000 -0.00004 -0.00004 2.05899 R23 2.82106 0.00009 0.00000 0.00021 0.00021 2.82127 R24 2.66506 0.00003 0.00000 0.00007 0.00007 2.66513 R25 2.30294 0.00032 0.00000 0.00005 0.00005 2.30299 R26 2.66472 0.00005 0.00000 0.00013 0.00013 2.66485 R27 2.30319 0.00001 0.00000 -0.00001 -0.00001 2.30317 A1 1.95770 -0.00002 0.00000 -0.00057 -0.00058 1.95712 A2 1.94482 -0.00010 0.00000 0.00047 0.00048 1.94530 A3 1.94309 0.00011 0.00000 -0.00055 -0.00055 1.94254 A4 1.81395 0.00010 0.00000 0.00076 0.00076 1.81471 A5 1.91632 -0.00003 0.00000 0.00079 0.00079 1.91711 A6 1.88249 -0.00006 0.00000 -0.00082 -0.00082 1.88167 A7 2.07754 -0.00022 0.00000 -0.00072 -0.00072 2.07681 A8 2.09324 0.00036 0.00000 0.00044 0.00044 2.09368 A9 1.77919 0.00054 0.00000 -0.00102 -0.00103 1.77817 A10 2.11002 -0.00012 0.00000 0.00045 0.00045 2.11048 A11 1.81504 -0.00026 0.00000 0.00076 0.00076 1.81580 A12 1.04883 0.00000 0.00000 0.00287 0.00287 1.05170 A13 2.07878 -0.00028 0.00000 -0.00105 -0.00105 2.07773 A14 2.09451 0.00033 0.00000 0.00029 0.00029 2.09479 A15 1.89331 0.00045 0.00000 0.00300 0.00299 1.89630 A16 2.10947 -0.00005 0.00000 0.00082 0.00082 2.11029 A17 1.70084 -0.00020 0.00000 -0.00336 -0.00336 1.69748 A18 1.08880 -0.00006 0.00000 0.00288 0.00288 1.09168 A19 1.95309 0.00002 0.00000 0.00037 0.00036 1.95345 A20 1.82142 0.00011 0.00000 -0.00011 -0.00011 1.82131 A21 1.89879 -0.00009 0.00000 0.00106 0.00106 1.89985 A22 1.92977 -0.00001 0.00000 -0.00064 -0.00064 1.92913 A23 1.95929 0.00009 0.00000 -0.00068 -0.00068 1.95861 A24 1.89565 -0.00011 0.00000 0.00006 0.00006 1.89571 A25 1.96700 -0.00003 0.00000 -0.00014 -0.00014 1.96686 A26 1.92705 -0.00002 0.00000 0.00013 0.00013 1.92718 A27 1.95113 0.00009 0.00000 0.00004 0.00003 1.95116 A28 1.88981 0.00001 0.00000 0.00015 0.00014 1.88996 A29 1.90177 -0.00006 0.00000 -0.00053 -0.00053 1.90124 A30 1.82047 0.00000 0.00000 0.00040 0.00040 1.82087 A31 1.95882 0.00005 0.00000 -0.00078 -0.00078 1.95804 A32 1.94753 0.00001 0.00000 0.00053 0.00053 1.94806 A33 1.94156 -0.00004 0.00000 -0.00004 -0.00003 1.94153 A34 1.92088 -0.00004 0.00000 0.00028 0.00028 1.92116 A35 1.80905 0.00001 0.00000 0.00029 0.00029 1.80934 A36 1.87978 0.00000 0.00000 -0.00029 -0.00029 1.87949 A37 1.44782 -0.00040 0.00000 -0.00501 -0.00502 1.44281 A38 1.79082 0.00015 0.00000 -0.00213 -0.00213 1.78869 A39 1.55886 0.00045 0.00000 0.00707 0.00707 1.56593 A40 2.26439 0.00006 0.00000 -0.00126 -0.00128 2.26311 A41 2.13288 0.00001 0.00000 0.00132 0.00133 2.13421 A42 1.88302 -0.00008 0.00000 0.00006 0.00007 1.88308 A43 1.84798 -0.00020 0.00000 0.00288 0.00288 1.85086 A44 1.40443 -0.00021 0.00000 -0.00359 -0.00358 1.40085 A45 1.55094 0.00072 0.00000 0.00522 0.00521 1.55616 A46 2.26076 0.00004 0.00000 -0.00107 -0.00107 2.25969 A47 1.88173 0.00003 0.00000 0.00010 0.00009 1.88182 A48 2.13781 -0.00009 0.00000 0.00067 0.00068 2.13849 A49 1.89222 0.00001 0.00000 -0.00025 -0.00025 1.89197 A50 2.35520 -0.00009 0.00000 0.00039 0.00039 2.35558 A51 2.03575 0.00008 0.00000 -0.00013 -0.00014 2.03561 A52 1.89210 0.00012 0.00000 -0.00003 -0.00003 1.89207 A53 2.35508 -0.00010 0.00000 0.00003 0.00003 2.35510 A54 2.03600 -0.00002 0.00000 0.00000 0.00000 2.03600 A55 1.87569 -0.00008 0.00000 0.00013 0.00013 1.87582 D1 -0.66100 -0.00021 0.00000 0.00414 0.00414 -0.65686 D2 2.40710 0.00001 0.00000 0.00676 0.00676 2.41386 D3 1.32139 -0.00025 0.00000 0.00403 0.00403 1.32542 D4 1.36452 -0.00016 0.00000 0.00504 0.00503 1.36955 D5 -1.85057 0.00006 0.00000 0.00765 0.00765 -1.84292 D6 -2.93627 -0.00021 0.00000 0.00492 0.00492 -2.93135 D7 -2.81623 -0.00023 0.00000 0.00394 0.00394 -2.81229 D8 0.25187 -0.00001 0.00000 0.00656 0.00656 0.25843 D9 -0.83383 -0.00028 0.00000 0.00383 0.00383 -0.83001 D10 -0.23167 0.00003 0.00000 -0.00729 -0.00729 -0.23897 D11 1.85557 0.00009 0.00000 -0.00793 -0.00793 1.84764 D12 -2.40664 -0.00003 0.00000 -0.00744 -0.00744 -2.41408 D13 -2.33482 0.00010 0.00000 -0.00803 -0.00803 -2.34285 D14 -0.24757 0.00016 0.00000 -0.00867 -0.00867 -0.25624 D15 1.77341 0.00004 0.00000 -0.00818 -0.00818 1.76523 D16 1.93850 0.00013 0.00000 -0.00783 -0.00783 1.93066 D17 -2.25745 0.00019 0.00000 -0.00847 -0.00847 -2.26592 D18 -0.23647 0.00007 0.00000 -0.00798 -0.00798 -0.24445 D19 3.06018 0.00017 0.00000 0.00249 0.00249 3.06267 D20 -1.10721 0.00016 0.00000 0.00267 0.00267 -1.10454 D21 0.91108 0.00020 0.00000 0.00327 0.00327 0.91435 D22 -0.00719 -0.00007 0.00000 -0.00015 -0.00015 -0.00735 D23 2.10861 -0.00009 0.00000 0.00003 0.00003 2.10863 D24 -2.15629 -0.00004 0.00000 0.00062 0.00062 -2.15567 D25 1.09720 -0.00021 0.00000 0.00359 0.00359 1.10080 D26 -3.07018 -0.00023 0.00000 0.00377 0.00378 -3.06641 D27 -1.05190 -0.00018 0.00000 0.00437 0.00437 -1.04753 D28 2.95452 0.00024 0.00000 0.00040 0.00039 2.95491 D29 -1.07317 0.00023 0.00000 -0.00189 -0.00188 -1.07505 D30 0.81504 0.00026 0.00000 -0.00032 -0.00031 0.81473 D31 -1.15872 0.00012 0.00000 -0.00054 -0.00055 -1.15927 D32 1.09677 0.00011 0.00000 -0.00282 -0.00282 1.09395 D33 2.98499 0.00015 0.00000 -0.00126 -0.00125 2.98373 D34 0.89811 0.00012 0.00000 -0.00047 -0.00048 0.89763 D35 -3.12958 0.00011 0.00000 -0.00276 -0.00275 -3.13233 D36 -1.24137 0.00014 0.00000 -0.00119 -0.00119 -1.24255 D37 0.90266 0.00017 0.00000 0.00408 0.00408 0.90674 D38 -1.11971 0.00003 0.00000 0.00440 0.00440 -1.11531 D39 3.04357 0.00013 0.00000 0.00524 0.00524 3.04881 D40 -2.20803 0.00006 0.00000 0.00196 0.00196 -2.20607 D41 2.05279 -0.00007 0.00000 0.00227 0.00228 2.05507 D42 -0.06712 0.00002 0.00000 0.00312 0.00312 -0.06400 D43 -1.01775 0.00025 0.00000 0.00681 0.00681 -1.01094 D44 -3.04012 0.00012 0.00000 0.00712 0.00712 -3.03299 D45 1.12316 0.00021 0.00000 0.00797 0.00797 1.13113 D46 -0.65255 -0.00024 0.00000 0.00360 0.00360 -0.64894 D47 -2.81795 -0.00023 0.00000 0.00342 0.00342 -2.81453 D48 1.36545 -0.00021 0.00000 0.00345 0.00345 1.36890 D49 2.45786 -0.00012 0.00000 0.00573 0.00573 2.46360 D50 0.29246 -0.00012 0.00000 0.00555 0.00555 0.29801 D51 -1.80732 -0.00010 0.00000 0.00558 0.00558 -1.80174 D52 1.37235 0.00006 0.00000 0.00452 0.00452 1.37687 D53 -0.79305 0.00007 0.00000 0.00434 0.00434 -0.78871 D54 -2.89284 0.00009 0.00000 0.00437 0.00437 -2.88847 D55 1.06402 -0.00018 0.00000 -0.00458 -0.00458 1.05944 D56 -2.97547 -0.00019 0.00000 -0.00648 -0.00648 -2.98195 D57 -0.82461 -0.00041 0.00000 -0.00642 -0.00644 -0.83104 D58 -1.10229 0.00006 0.00000 -0.00289 -0.00289 -1.10519 D59 1.14140 0.00005 0.00000 -0.00479 -0.00479 1.13661 D60 -2.99092 -0.00017 0.00000 -0.00474 -0.00475 -2.99567 D61 3.06854 0.00000 0.00000 -0.00515 -0.00514 3.06340 D62 -0.97095 -0.00001 0.00000 -0.00705 -0.00704 -0.97799 D63 1.17991 -0.00023 0.00000 -0.00699 -0.00699 1.17292 D64 -0.23894 0.00005 0.00000 -0.00649 -0.00649 -0.24543 D65 1.94121 0.00007 0.00000 -0.00616 -0.00616 1.93505 D66 -2.33574 0.00006 0.00000 -0.00622 -0.00622 -2.34196 D67 -2.42460 0.00006 0.00000 -0.00595 -0.00595 -2.43055 D68 -0.24445 0.00008 0.00000 -0.00562 -0.00562 -0.25007 D69 1.76179 0.00007 0.00000 -0.00568 -0.00568 1.75611 D70 1.84345 0.00008 0.00000 -0.00608 -0.00608 1.83737 D71 -2.25958 0.00009 0.00000 -0.00575 -0.00575 -2.26533 D72 -0.25335 0.00009 0.00000 -0.00581 -0.00581 -0.25916 D73 -0.01668 -0.00007 0.00000 0.00187 0.00187 -0.01481 D74 -1.59904 0.00036 0.00000 0.00456 0.00456 -1.59448 D75 1.62392 0.00066 0.00000 0.00860 0.00859 1.63252 D76 1.57660 -0.00046 0.00000 -0.00685 -0.00684 1.56976 D77 -0.00576 -0.00003 0.00000 -0.00415 -0.00415 -0.00991 D78 -3.06599 0.00027 0.00000 -0.00012 -0.00012 -3.06610 D79 -1.64685 -0.00059 0.00000 -0.00505 -0.00505 -1.65190 D80 3.05398 -0.00016 0.00000 -0.00236 -0.00236 3.05162 D81 -0.00625 0.00014 0.00000 0.00168 0.00167 -0.00457 D82 -1.79400 -0.00046 0.00000 -0.00253 -0.00253 -1.79653 D83 1.34306 -0.00020 0.00000 -0.00338 -0.00339 1.33967 D84 3.07148 -0.00027 0.00000 -0.00096 -0.00096 3.07052 D85 -0.07465 0.00000 0.00000 -0.00181 -0.00181 -0.07646 D86 0.00425 -0.00016 0.00000 -0.00245 -0.00245 0.00181 D87 3.14132 0.00011 0.00000 -0.00330 -0.00330 3.13802 D88 1.86201 -0.00005 0.00000 0.00438 0.00438 1.86639 D89 -1.27133 -0.00022 0.00000 0.00431 0.00431 -1.26702 D90 0.00627 -0.00008 0.00000 -0.00038 -0.00038 0.00589 D91 -3.12707 -0.00025 0.00000 -0.00045 -0.00045 -3.12752 D92 -3.06094 0.00019 0.00000 0.00341 0.00341 -3.05753 D93 0.08891 0.00002 0.00000 0.00333 0.00333 0.09224 D94 -0.00350 -0.00002 0.00000 -0.00116 -0.00116 -0.00466 D95 3.13156 0.00011 0.00000 -0.00110 -0.00110 3.13046 D96 -0.00025 0.00011 0.00000 0.00217 0.00216 0.00192 D97 -3.13825 -0.00010 0.00000 0.00284 0.00284 -3.13541 Item Value Threshold Converged? Maximum Force 0.000724 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.019486 0.001800 NO RMS Displacement 0.004880 0.001200 NO Predicted change in Energy=-5.807461D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.569746 -0.785966 -0.769897 2 6 0 1.512914 -1.309850 0.060838 3 6 0 1.543626 1.372592 -0.013000 4 6 0 2.692356 0.788352 -0.657035 5 1 0 3.576910 -1.161155 -0.439551 6 1 0 2.428679 -1.081077 -1.843427 7 1 0 3.617501 0.952395 -0.038342 8 1 0 2.865997 1.212020 -1.679080 9 6 0 1.284821 -0.720310 1.354347 10 1 0 0.393149 -1.151288 1.873730 11 1 0 2.183385 -0.865715 2.016061 12 6 0 1.115900 0.852421 1.262474 13 1 0 0.057732 1.139425 1.491237 14 1 0 1.763009 1.238538 2.097877 15 1 0 0.992198 2.181555 -0.504336 16 1 0 0.856136 -2.098702 -0.322030 17 6 0 -0.700047 -0.645915 -1.364955 18 1 0 -1.189151 -1.303514 -0.647274 19 6 0 -0.634777 0.711133 -1.393700 20 1 0 -1.065552 1.439960 -0.707834 21 6 0 0.067524 1.108275 -2.649867 22 6 0 -0.048102 -1.162547 -2.603589 23 8 0 0.404888 -0.062303 -3.360467 24 8 0 0.396405 2.167644 -3.154627 25 8 0 0.165516 -2.269633 -3.066376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442730 0.000000 3 C 2.507028 2.683634 0.000000 4 C 1.583114 2.511748 1.440728 0.000000 5 H 1.124400 2.128986 3.276594 2.151816 0.000000 6 H 1.122255 2.125368 3.186577 2.229757 1.815410 7 H 2.157513 3.091419 2.116168 1.124982 2.151676 8 H 2.215023 3.349325 2.133136 1.119921 2.770161 9 C 2.483497 1.439705 2.513336 2.881470 2.943822 10 H 3.443806 2.136725 3.354597 3.931072 3.935442 11 H 2.813752 2.114163 3.088106 3.184404 2.838878 12 C 2.988061 2.505387 1.442346 2.484719 3.606653 13 H 3.889739 3.187874 2.127200 3.417538 4.626578 14 H 3.601884 3.272057 2.126476 2.942090 3.935391 15 H 3.371255 3.574979 1.095401 2.203377 4.225949 16 H 2.204613 1.095551 3.552186 3.437879 2.880177 17 C 3.326448 2.714939 3.306996 3.750556 4.406156 18 H 3.796340 2.793316 3.877102 4.409319 4.772710 19 C 3.591574 3.288256 2.662574 3.408585 4.706822 20 H 4.263096 3.847180 2.700953 3.814321 5.328249 21 C 3.658354 3.909527 3.033448 3.311114 4.727748 22 C 3.218286 3.091543 3.958748 3.886540 4.221821 23 O 3.452730 3.806497 3.815912 3.642069 4.449825 24 O 4.374261 4.866084 3.437738 3.662213 5.344919 25 O 3.640797 3.537815 4.948545 4.641241 4.445959 6 7 8 9 10 6 H 0.000000 7 H 2.967597 0.000000 8 H 2.340203 1.823235 0.000000 9 C 3.415307 3.190442 3.928829 0.000000 10 H 4.238581 4.298598 4.931801 1.118293 0.000000 11 H 3.873267 3.095607 4.293834 1.125355 1.818448 12 C 3.886955 2.821369 3.441640 1.584442 2.216044 13 H 4.655320 3.878988 4.235863 2.232286 2.346523 14 H 4.621429 2.843317 3.934805 2.149090 2.763698 15 H 3.808072 2.936018 2.414776 3.458489 4.137862 16 H 2.413110 4.124900 4.103901 2.212233 2.435839 17 C 3.194876 4.791213 4.033270 3.367468 3.455367 18 H 3.816931 5.344514 4.882291 3.235298 2.980320 19 C 3.577574 4.469572 3.547922 3.644948 3.898890 20 H 4.455878 4.755726 4.056150 3.800475 3.937874 21 C 3.319437 4.409841 2.963890 4.567194 5.067010 22 C 2.592090 4.948749 3.871080 4.199704 4.499024 23 O 2.726727 4.731490 3.241607 4.841149 5.346292 24 O 4.050132 4.643654 3.031393 5.427744 6.024923 25 O 2.833758 5.609515 4.619426 4.816227 5.070223 11 12 13 14 15 11 H 0.000000 12 C 2.158566 0.000000 13 H 2.968910 1.120011 0.000000 14 H 2.147391 1.125049 1.812680 0.000000 15 H 4.130034 2.214388 2.437534 2.873142 0.000000 16 H 2.957789 3.359651 3.796163 4.220846 4.286297 17 C 4.449018 3.527897 3.452463 4.648550 3.405722 18 H 4.319608 3.688963 3.477915 4.765830 4.113930 19 C 4.696270 3.184351 2.997643 4.268330 2.366465 20 H 4.826109 2.997674 2.487570 3.989154 2.196750 21 C 5.490390 4.058443 4.141233 5.043086 2.571042 22 C 5.138950 4.512365 4.698710 5.581139 4.083149 23 O 5.719752 4.765903 5.010359 5.773231 3.679309 24 O 6.255444 4.664576 4.770324 5.506328 2.716470 25 O 5.645702 5.421198 5.692550 6.444281 5.201974 16 17 18 19 20 16 H 0.000000 17 C 2.370652 0.000000 18 H 2.218402 1.089369 0.000000 19 C 3.356556 1.358920 2.218847 0.000000 20 H 4.045226 2.217267 2.746924 1.089572 0.000000 21 C 4.040474 2.305937 3.377327 1.492952 2.272744 22 C 2.626698 1.492031 2.269148 2.306230 3.376705 23 O 3.685463 2.354475 3.382748 2.355266 3.384590 24 O 5.141660 3.510164 4.566153 2.507116 2.941707 25 O 2.835068 2.506091 2.936080 3.510453 4.565011 21 22 23 24 25 21 C 0.000000 22 C 2.274235 0.000000 23 O 1.410326 1.410178 0.000000 24 O 1.218691 3.404615 2.239443 0.000000 25 O 3.404900 1.218788 2.239664 4.444157 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078624 0.762161 1.436984 2 6 0 1.374476 1.369603 0.162246 3 6 0 1.438347 -1.311861 0.075287 4 6 0 1.301397 -0.805072 1.416967 5 1 0 1.778685 1.125739 2.238234 6 1 0 0.030856 0.993820 1.765575 7 1 0 2.253634 -0.958827 1.995922 8 1 0 0.462199 -1.297013 1.971911 9 6 0 2.482795 0.869478 -0.608632 10 1 0 2.567786 1.359633 -1.610183 11 1 0 3.449528 1.027932 -0.054787 12 6 0 2.398820 -0.699898 -0.809786 13 1 0 2.182351 -0.938961 -1.882360 14 1 0 3.443093 -1.052982 -0.584925 15 1 0 0.799290 -2.132405 -0.268543 16 1 0 0.720059 2.153033 -0.235507 17 6 0 -0.807451 0.687025 -1.302055 18 1 0 -0.385758 1.403115 -2.006410 19 6 0 -0.746758 -0.670538 -1.304322 20 1 0 -0.268739 -1.341293 -2.017590 21 6 0 -1.581650 -1.167111 -0.170622 22 6 0 -1.687514 1.104658 -0.171910 23 8 0 -2.140251 -0.054323 0.491712 24 8 0 -1.858148 -2.265690 0.278691 25 8 0 -2.069038 2.173456 0.272562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1597254 0.7383515 0.6018587 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.4236200111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000363 -0.000151 -0.000229 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.653630925223E-02 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081012 0.000102752 0.000032293 2 6 -0.000424508 0.000094975 -0.000639441 3 6 -0.000047834 0.000352671 0.000034964 4 6 0.000204658 0.000047210 0.000440706 5 1 -0.000062878 0.000069482 0.000281459 6 1 0.000397422 -0.000171609 0.000028284 7 1 0.000131070 0.000078826 -0.000218648 8 1 0.000179954 -0.000108682 0.000230499 9 6 -0.000072258 -0.000106287 0.000085821 10 1 -0.000084462 0.000036888 -0.000110220 11 1 -0.000086397 -0.000052253 0.000102208 12 6 0.000149493 -0.000269465 -0.000020303 13 1 0.000065926 0.000125105 0.000160512 14 1 0.000168452 -0.000107875 -0.000083679 15 1 -0.000160080 -0.000102263 -0.000062421 16 1 0.000059622 -0.000061486 0.000030231 17 6 0.000208786 -0.000116342 0.000318696 18 1 0.000088746 0.000064751 0.000095155 19 6 0.000093908 -0.000008491 -0.000453036 20 1 0.000121323 0.000054367 0.000021303 21 6 -0.000298683 -0.000132050 -0.000002540 22 6 -0.000024843 0.000013886 0.000104463 23 8 -0.000234057 -0.000049435 -0.000214699 24 8 -0.000268758 0.000274223 -0.000165311 25 8 -0.000023591 -0.000028896 0.000003702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639441 RMS 0.000183982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000653291 RMS 0.000177163 Search for a saddle point. Step number 45 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00992 0.00058 0.00261 0.00603 0.00848 Eigenvalues --- 0.01090 0.01397 0.01747 0.02080 0.02370 Eigenvalues --- 0.02569 0.03027 0.03201 0.03354 0.03630 Eigenvalues --- 0.03715 0.03791 0.04044 0.04180 0.04486 Eigenvalues --- 0.04776 0.05145 0.05259 0.05685 0.06009 Eigenvalues --- 0.06233 0.06417 0.06768 0.06985 0.07483 Eigenvalues --- 0.07579 0.08715 0.08953 0.09652 0.10139 Eigenvalues --- 0.11551 0.12713 0.13177 0.14447 0.17016 Eigenvalues --- 0.17890 0.22492 0.26448 0.27376 0.28740 Eigenvalues --- 0.31526 0.31654 0.31865 0.31972 0.33281 Eigenvalues --- 0.33717 0.34805 0.35100 0.35393 0.35499 Eigenvalues --- 0.36120 0.37777 0.38767 0.38962 0.41695 Eigenvalues --- 0.43666 0.46466 0.47329 0.54562 0.59086 Eigenvalues --- 0.67751 1.10511 1.20112 1.36545 Eigenvectors required to have negative eigenvalues: R11 R7 D5 D23 D24 1 -0.50479 -0.47672 0.19100 -0.18455 -0.17966 A12 D2 D8 D22 D41 1 0.16441 0.16437 0.15596 -0.15045 -0.13866 RFO step: Lambda0=1.294115247D-06 Lambda=-1.31197394D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01076726 RMS(Int)= 0.00005229 Iteration 2 RMS(Cart)= 0.00006669 RMS(Int)= 0.00001129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72636 0.00002 0.00000 0.00017 0.00018 2.72654 R2 2.99165 0.00016 0.00000 0.00159 0.00159 2.99324 R3 2.12481 0.00000 0.00000 -0.00006 -0.00006 2.12475 R4 2.12075 -0.00003 0.00000 0.00015 0.00015 2.12090 R5 2.72065 -0.00004 0.00000 -0.00033 -0.00033 2.72032 R6 2.07029 0.00000 0.00000 -0.00007 -0.00007 2.07022 R7 5.13049 -0.00008 0.00000 0.00337 0.00337 5.13386 R8 2.72258 0.00027 0.00000 -0.00024 -0.00024 2.72234 R9 2.72564 -0.00001 0.00000 0.00013 0.00012 2.72576 R10 2.07001 0.00003 0.00000 -0.00005 -0.00005 2.06996 R11 5.03154 0.00057 0.00000 0.01156 0.01155 5.04309 R12 2.12591 0.00000 0.00000 -0.00008 -0.00008 2.12583 R13 2.11634 -0.00022 0.00000 0.00052 0.00052 2.11687 R14 2.11327 0.00000 0.00000 -0.00022 -0.00022 2.11304 R15 2.12661 0.00000 0.00000 -0.00005 -0.00005 2.12657 R16 2.99416 -0.00023 0.00000 0.00106 0.00106 2.99522 R17 2.11651 0.00000 0.00000 0.00000 0.00000 2.11651 R18 2.12604 0.00000 0.00000 -0.00015 -0.00015 2.12589 R19 2.05861 -0.00002 0.00000 0.00003 0.00003 2.05864 R20 2.56799 0.00024 0.00000 -0.00068 -0.00067 2.56731 R21 2.81953 -0.00004 0.00000 0.00034 0.00034 2.81987 R22 2.05899 0.00000 0.00000 0.00009 0.00009 2.05909 R23 2.82127 -0.00008 0.00000 -0.00062 -0.00062 2.82065 R24 2.66513 0.00004 0.00000 -0.00007 -0.00007 2.66506 R25 2.30299 0.00023 0.00000 -0.00014 -0.00014 2.30285 R26 2.66485 0.00002 0.00000 -0.00014 -0.00015 2.66470 R27 2.30317 0.00002 0.00000 -0.00010 -0.00010 2.30307 A1 1.95712 0.00004 0.00000 -0.00009 -0.00015 1.95697 A2 1.94530 -0.00013 0.00000 0.00064 0.00066 1.94596 A3 1.94254 0.00012 0.00000 0.00001 0.00003 1.94257 A4 1.81471 0.00005 0.00000 -0.00162 -0.00160 1.81312 A5 1.91711 -0.00005 0.00000 0.00110 0.00112 1.91823 A6 1.88167 -0.00003 0.00000 -0.00013 -0.00013 1.88154 A7 2.07681 -0.00018 0.00000 -0.00041 -0.00042 2.07640 A8 2.09368 0.00030 0.00000 -0.00020 -0.00019 2.09348 A9 1.77817 0.00053 0.00000 0.00188 0.00187 1.78003 A10 2.11048 -0.00012 0.00000 0.00037 0.00037 2.11085 A11 1.81580 -0.00028 0.00000 -0.00130 -0.00129 1.81451 A12 1.05170 -0.00002 0.00000 -0.00367 -0.00366 1.04804 A13 2.07773 -0.00026 0.00000 -0.00185 -0.00186 2.07588 A14 2.09479 0.00030 0.00000 -0.00024 -0.00023 2.09457 A15 1.89630 0.00047 0.00000 0.00622 0.00620 1.90251 A16 2.11029 -0.00004 0.00000 0.00196 0.00194 2.11223 A17 1.69748 -0.00024 0.00000 -0.00629 -0.00627 1.69121 A18 1.09168 -0.00004 0.00000 -0.00294 -0.00292 1.08877 A19 1.95345 -0.00008 0.00000 -0.00228 -0.00234 1.95111 A20 1.82131 0.00014 0.00000 -0.00018 -0.00017 1.82115 A21 1.89985 -0.00013 0.00000 -0.00043 -0.00041 1.89944 A22 1.92913 0.00000 0.00000 -0.00016 -0.00015 1.92899 A23 1.95861 0.00020 0.00000 0.00285 0.00287 1.96148 A24 1.89571 -0.00015 0.00000 0.00001 0.00000 1.89571 A25 1.96686 -0.00001 0.00000 0.00116 0.00117 1.96803 A26 1.92718 -0.00001 0.00000 0.00013 0.00013 1.92731 A27 1.95116 0.00005 0.00000 -0.00113 -0.00116 1.94999 A28 1.88996 0.00001 0.00000 0.00069 0.00068 1.89064 A29 1.90124 -0.00002 0.00000 0.00002 0.00003 1.90127 A30 1.82087 -0.00002 0.00000 -0.00097 -0.00096 1.81991 A31 1.95804 0.00012 0.00000 -0.00042 -0.00046 1.95758 A32 1.94806 -0.00004 0.00000 -0.00024 -0.00022 1.94784 A33 1.94153 -0.00003 0.00000 0.00114 0.00115 1.94268 A34 1.92116 -0.00005 0.00000 0.00057 0.00058 1.92174 A35 1.80934 -0.00003 0.00000 -0.00134 -0.00133 1.80801 A36 1.87949 0.00002 0.00000 0.00026 0.00026 1.87974 A37 1.44281 -0.00038 0.00000 -0.00086 -0.00084 1.44196 A38 1.78869 0.00020 0.00000 -0.00081 -0.00083 1.78785 A39 1.56593 0.00039 0.00000 0.00251 0.00252 1.56845 A40 2.26311 0.00011 0.00000 0.00093 0.00094 2.26405 A41 2.13421 -0.00003 0.00000 -0.00081 -0.00081 2.13340 A42 1.88308 -0.00009 0.00000 -0.00018 -0.00018 1.88291 A43 1.85086 -0.00024 0.00000 0.00030 0.00028 1.85113 A44 1.40085 -0.00015 0.00000 -0.00871 -0.00870 1.39214 A45 1.55616 0.00065 0.00000 0.00776 0.00777 1.56392 A46 2.25969 0.00006 0.00000 0.00023 0.00022 2.25992 A47 1.88182 0.00001 0.00000 0.00021 0.00020 1.88202 A48 2.13849 -0.00009 0.00000 -0.00025 -0.00023 2.13826 A49 1.89197 0.00005 0.00000 0.00022 0.00023 1.89220 A50 2.35558 -0.00015 0.00000 -0.00091 -0.00092 2.35467 A51 2.03561 0.00011 0.00000 0.00069 0.00069 2.03629 A52 1.89207 0.00009 0.00000 0.00005 0.00006 1.89212 A53 2.35510 -0.00008 0.00000 -0.00041 -0.00041 2.35469 A54 2.03600 -0.00002 0.00000 0.00036 0.00036 2.03636 A55 1.87582 -0.00005 0.00000 -0.00032 -0.00032 1.87549 D1 -0.65686 -0.00015 0.00000 0.01101 0.01101 -0.64586 D2 2.41386 0.00002 0.00000 0.00730 0.00730 2.42116 D3 1.32542 -0.00022 0.00000 0.01051 0.01051 1.33593 D4 1.36955 -0.00015 0.00000 0.00934 0.00933 1.37888 D5 -1.84292 0.00002 0.00000 0.00563 0.00563 -1.83729 D6 -2.93135 -0.00022 0.00000 0.00884 0.00884 -2.92251 D7 -2.81229 -0.00020 0.00000 0.00962 0.00963 -2.80266 D8 0.25843 -0.00003 0.00000 0.00592 0.00592 0.26435 D9 -0.83001 -0.00027 0.00000 0.00913 0.00914 -0.82087 D10 -0.23897 0.00002 0.00000 -0.01803 -0.01802 -0.25699 D11 1.84764 0.00006 0.00000 -0.01952 -0.01952 1.82812 D12 -2.41408 -0.00010 0.00000 -0.01978 -0.01978 -2.43386 D13 -2.34285 0.00013 0.00000 -0.01775 -0.01774 -2.36059 D14 -0.25624 0.00017 0.00000 -0.01924 -0.01924 -0.27548 D15 1.76523 0.00001 0.00000 -0.01951 -0.01950 1.74572 D16 1.93066 0.00016 0.00000 -0.01726 -0.01726 1.91340 D17 -2.26592 0.00020 0.00000 -0.01875 -0.01876 -2.28468 D18 -0.24445 0.00004 0.00000 -0.01902 -0.01902 -0.26347 D19 3.06267 0.00015 0.00000 0.00500 0.00498 3.06765 D20 -1.10454 0.00014 0.00000 0.00677 0.00676 -1.09777 D21 0.91435 0.00014 0.00000 0.00496 0.00496 0.91930 D22 -0.00735 -0.00004 0.00000 0.00876 0.00875 0.00141 D23 2.10863 -0.00005 0.00000 0.01053 0.01053 2.11917 D24 -2.15567 -0.00005 0.00000 0.00873 0.00873 -2.14694 D25 1.10080 -0.00022 0.00000 0.00377 0.00377 1.10457 D26 -3.06641 -0.00022 0.00000 0.00554 0.00555 -3.06086 D27 -1.04753 -0.00022 0.00000 0.00373 0.00374 -1.04378 D28 2.95491 0.00016 0.00000 0.00859 0.00860 2.96352 D29 -1.07505 0.00021 0.00000 0.00938 0.00940 -1.06565 D30 0.81473 0.00022 0.00000 0.00973 0.00974 0.82448 D31 -1.15927 0.00008 0.00000 0.00843 0.00842 -1.15085 D32 1.09395 0.00013 0.00000 0.00922 0.00922 1.10317 D33 2.98373 0.00014 0.00000 0.00956 0.00956 2.99330 D34 0.89763 0.00009 0.00000 0.00960 0.00960 0.90723 D35 -3.13233 0.00014 0.00000 0.01039 0.01039 -3.12194 D36 -1.24255 0.00015 0.00000 0.01073 0.01074 -1.23181 D37 0.90674 0.00013 0.00000 0.01065 0.01063 0.91737 D38 -1.11531 0.00001 0.00000 0.01236 0.01236 -1.10295 D39 3.04881 0.00006 0.00000 0.01049 0.01048 3.05929 D40 -2.20607 0.00003 0.00000 0.01566 0.01566 -2.19041 D41 2.05507 -0.00009 0.00000 0.01738 0.01738 2.07245 D42 -0.06400 -0.00004 0.00000 0.01551 0.01550 -0.04849 D43 -1.01094 0.00025 0.00000 0.01525 0.01525 -0.99569 D44 -3.03299 0.00013 0.00000 0.01697 0.01698 -3.01601 D45 1.13113 0.00018 0.00000 0.01510 0.01510 1.14623 D46 -0.64894 -0.00024 0.00000 0.00525 0.00525 -0.64369 D47 -2.81453 -0.00024 0.00000 0.00500 0.00500 -2.80952 D48 1.36890 -0.00022 0.00000 0.00404 0.00404 1.37294 D49 2.46360 -0.00013 0.00000 0.00015 0.00014 2.46373 D50 0.29801 -0.00013 0.00000 -0.00011 -0.00011 0.29790 D51 -1.80174 -0.00011 0.00000 -0.00106 -0.00107 -1.80281 D52 1.37687 0.00006 0.00000 0.00778 0.00777 1.38465 D53 -0.78871 0.00006 0.00000 0.00752 0.00753 -0.78118 D54 -2.88847 0.00008 0.00000 0.00657 0.00656 -2.88190 D55 1.05944 -0.00016 0.00000 0.00458 0.00456 1.06399 D56 -2.98195 -0.00013 0.00000 0.00281 0.00281 -2.97915 D57 -0.83104 -0.00034 0.00000 0.00203 0.00200 -0.82905 D58 -1.10519 0.00007 0.00000 0.00738 0.00739 -1.09780 D59 1.13661 0.00010 0.00000 0.00562 0.00564 1.14225 D60 -2.99567 -0.00011 0.00000 0.00483 0.00483 -2.99084 D61 3.06340 -0.00002 0.00000 0.00133 0.00132 3.06472 D62 -0.97799 0.00001 0.00000 -0.00043 -0.00043 -0.97842 D63 1.17292 -0.00020 0.00000 -0.00122 -0.00124 1.17168 D64 -0.24543 0.00007 0.00000 -0.01274 -0.01274 -0.25818 D65 1.93505 0.00008 0.00000 -0.01293 -0.01293 1.92212 D66 -2.34196 0.00007 0.00000 -0.01307 -0.01307 -2.35503 D67 -2.43055 0.00006 0.00000 -0.01345 -0.01345 -2.44399 D68 -0.25007 0.00007 0.00000 -0.01363 -0.01364 -0.26370 D69 1.75611 0.00006 0.00000 -0.01377 -0.01377 1.74234 D70 1.83737 0.00007 0.00000 -0.01376 -0.01376 1.82361 D71 -2.26533 0.00008 0.00000 -0.01395 -0.01395 -2.27929 D72 -0.25916 0.00007 0.00000 -0.01409 -0.01409 -0.27325 D73 -0.01481 -0.00005 0.00000 -0.00811 -0.00811 -0.02292 D74 -1.59448 0.00033 0.00000 0.00315 0.00315 -1.59132 D75 1.63252 0.00058 0.00000 0.00057 0.00057 1.63309 D76 1.56976 -0.00037 0.00000 -0.00970 -0.00970 1.56005 D77 -0.00991 0.00001 0.00000 0.00156 0.00156 -0.00835 D78 -3.06610 0.00027 0.00000 -0.00102 -0.00103 -3.06713 D79 -1.65190 -0.00051 0.00000 -0.01050 -0.01050 -1.66240 D80 3.05162 -0.00013 0.00000 0.00075 0.00076 3.05238 D81 -0.00457 0.00012 0.00000 -0.00183 -0.00183 -0.00640 D82 -1.79653 -0.00046 0.00000 0.00093 0.00095 -1.79558 D83 1.33967 -0.00020 0.00000 0.00171 0.00172 1.34140 D84 3.07052 -0.00025 0.00000 0.00026 0.00026 3.07078 D85 -0.07646 0.00000 0.00000 0.00103 0.00103 -0.07543 D86 0.00181 -0.00013 0.00000 0.00090 0.00089 0.00270 D87 3.13802 0.00013 0.00000 0.00167 0.00167 3.13968 D88 1.86639 -0.00011 0.00000 0.00509 0.00507 1.87147 D89 -1.26702 -0.00025 0.00000 0.00534 0.00533 -1.26169 D90 0.00589 -0.00007 0.00000 0.00218 0.00218 0.00808 D91 -3.12752 -0.00021 0.00000 0.00244 0.00244 -3.12508 D92 -3.05753 0.00015 0.00000 -0.00021 -0.00021 -3.05773 D93 0.09224 0.00001 0.00000 0.00005 0.00005 0.09229 D94 -0.00466 -0.00001 0.00000 -0.00158 -0.00158 -0.00624 D95 3.13046 0.00010 0.00000 -0.00179 -0.00180 3.12867 D96 0.00192 0.00008 0.00000 0.00049 0.00049 0.00241 D97 -3.13541 -0.00012 0.00000 -0.00013 -0.00012 -3.13553 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.052765 0.001800 NO RMS Displacement 0.010767 0.001200 NO Predicted change in Energy=-5.985163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.572032 -0.780056 -0.773128 2 6 0 1.516692 -1.307794 0.057224 3 6 0 1.547671 1.375321 -0.009342 4 6 0 2.702538 0.793223 -0.643988 5 1 0 3.579459 -1.161680 -0.451161 6 1 0 2.425161 -1.064303 -1.848889 7 1 0 3.619526 0.945744 -0.010458 8 1 0 2.893919 1.224746 -1.659864 9 6 0 1.289223 -0.721591 1.352168 10 1 0 0.402073 -1.157783 1.874677 11 1 0 2.191332 -0.860929 2.010312 12 6 0 1.110897 0.850724 1.261316 13 1 0 0.048833 1.131059 1.480074 14 1 0 1.747458 1.238116 2.104095 15 1 0 0.997390 2.181467 -0.506501 16 1 0 0.858795 -2.094262 -0.328504 17 6 0 -0.702996 -0.644413 -1.361749 18 1 0 -1.189350 -1.298037 -0.638561 19 6 0 -0.633309 0.711909 -1.396822 20 1 0 -1.055948 1.445354 -0.710740 21 6 0 0.063242 1.101338 -2.658205 22 6 0 -0.061772 -1.168425 -2.603091 23 8 0 0.390404 -0.073010 -3.367277 24 8 0 0.394236 2.157863 -3.167345 25 8 0 0.143259 -2.278245 -3.063065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442823 0.000000 3 C 2.505661 2.684120 0.000000 4 C 1.583956 2.512410 1.440601 0.000000 5 H 1.124370 2.129510 3.280205 2.151237 0.000000 6 H 1.122332 2.125528 3.178944 2.231395 1.815359 7 H 2.158076 3.083006 2.115920 1.124940 2.153384 8 H 2.215658 3.355429 2.135247 1.120197 2.761514 9 C 2.483123 1.439532 2.513473 2.876936 2.948025 10 H 3.444165 2.137291 3.358354 3.929661 3.937679 11 H 2.810518 2.114091 3.081252 3.169048 2.841865 12 C 2.988866 2.504737 1.442409 2.483306 3.616095 13 H 3.885333 3.182313 2.127097 3.415835 4.631592 14 H 3.609896 3.274842 2.127288 2.943139 3.955323 15 H 3.364700 3.572450 1.095375 2.203100 4.224544 16 H 2.204544 1.095512 3.551680 3.440421 2.878675 17 C 3.330268 2.716721 3.312679 3.765587 4.408646 18 H 3.799265 2.794079 3.877377 4.418166 4.774437 19 C 3.590148 3.288762 2.668687 3.420709 4.706594 20 H 4.256593 3.845526 2.697350 3.815226 5.324567 21 C 3.658850 3.910241 3.048782 3.334349 4.728221 22 C 3.230561 3.096491 3.973474 3.915043 4.229588 23 O 3.462517 3.810568 3.835708 3.675952 4.456344 24 O 4.371092 4.865032 3.451922 3.682096 5.342534 25 O 3.658869 3.544616 4.964489 4.672875 4.458276 6 7 8 9 10 6 H 0.000000 7 H 2.974327 0.000000 8 H 2.344185 1.823428 0.000000 9 C 3.413878 3.172864 3.928818 0.000000 10 H 4.238698 4.281421 4.937481 1.118175 0.000000 11 H 3.871623 3.063873 4.279470 1.125331 1.818782 12 C 3.881751 2.814188 3.442724 1.585001 2.216471 13 H 4.642040 3.873742 4.238220 2.233212 2.349315 14 H 4.624553 2.839269 3.934709 2.148448 2.757359 15 H 3.791511 2.940861 2.417102 3.459416 4.144273 16 H 2.413688 4.118790 4.114616 2.212273 2.437128 17 C 3.193584 4.799874 4.064533 3.367527 3.458204 18 H 3.818928 5.343628 4.907197 3.230885 2.978030 19 C 3.565603 4.479206 3.574007 3.648012 3.907744 20 H 4.439806 4.753953 4.068287 3.801456 3.947977 21 C 3.305094 4.436432 3.004104 4.572656 5.075967 22 C 2.600865 4.974276 3.918297 4.203442 4.501741 23 O 2.725509 4.767947 3.296515 4.847854 5.353031 24 O 4.030550 4.673079 3.064576 5.433070 6.034530 25 O 2.855688 5.638878 4.669694 4.819822 5.069883 11 12 13 14 15 11 H 0.000000 12 C 2.158261 0.000000 13 H 2.973124 1.120011 0.000000 14 H 2.147512 1.124971 1.812786 0.000000 15 H 4.125047 2.215611 2.439180 2.875364 0.000000 16 H 2.960883 3.356192 3.785457 4.220427 4.281676 17 C 4.449136 3.522231 3.434167 4.643352 3.407105 18 H 4.317013 3.676662 3.452857 4.751745 4.111718 19 C 4.696911 3.182329 2.986224 4.266306 2.368851 20 H 4.823680 2.989617 2.473659 3.978106 2.190839 21 C 5.493114 4.064853 4.138411 5.053196 2.582468 22 C 5.143396 4.515059 4.687441 5.587697 4.091368 23 O 5.725611 4.774543 5.006323 5.787621 3.692579 24 O 6.257059 4.672820 4.772016 5.519531 2.728451 25 O 5.651773 5.424670 5.680879 6.452735 5.211007 16 17 18 19 20 16 H 0.000000 17 C 2.368301 0.000000 18 H 2.219236 1.089387 0.000000 19 C 3.352950 1.358564 2.219014 0.000000 20 H 4.042429 2.217096 2.747581 1.089621 0.000000 21 C 4.033891 2.305551 3.377122 1.492624 2.272345 22 C 2.622664 1.492209 2.268834 2.305948 3.376570 23 O 3.679537 2.354606 3.382633 2.355160 3.384458 24 O 5.133752 3.509537 4.565713 2.506269 2.940342 25 O 2.832608 2.505999 2.935111 3.510049 4.564726 21 22 23 24 25 21 C 0.000000 22 C 2.273871 0.000000 23 O 1.410288 1.410099 0.000000 24 O 1.218616 3.404485 2.239818 0.000000 25 O 3.404688 1.218735 2.239797 4.444426 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081565 0.748890 1.442958 2 6 0 1.369376 1.370545 0.173136 3 6 0 1.452438 -1.310070 0.064018 4 6 0 1.329750 -0.815183 1.411373 5 1 0 1.775348 1.115949 2.248029 6 1 0 0.030140 0.962394 1.772426 7 1 0 2.294577 -0.955656 1.972503 8 1 0 0.508569 -1.323108 1.979278 9 6 0 2.478304 0.884641 -0.605600 10 1 0 2.561320 1.387553 -1.600841 11 1 0 3.445064 1.037376 -0.050247 12 6 0 2.397986 -0.682832 -0.826520 13 1 0 2.167241 -0.909220 -1.898868 14 1 0 3.447201 -1.032864 -0.621133 15 1 0 0.810960 -2.128850 -0.279422 16 1 0 0.706656 2.151091 -0.216346 17 6 0 -0.811887 0.689176 -1.296013 18 1 0 -0.390169 1.408591 -1.996985 19 6 0 -0.748660 -0.667905 -1.301516 20 1 0 -0.266554 -1.336153 -2.014463 21 6 0 -1.584028 -1.168991 -0.170589 22 6 0 -1.696588 1.102090 -0.167521 23 8 0 -2.148271 -0.059402 0.492248 24 8 0 -1.856667 -2.269595 0.275916 25 8 0 -2.082547 2.169088 0.277301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1597955 0.7350120 0.5997766 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.1249897361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002730 -0.001299 -0.001715 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.654344028544E-02 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073902 0.000141937 0.000060361 2 6 -0.000214868 0.000209697 -0.000611624 3 6 0.000281561 0.000254564 0.000064859 4 6 0.000141779 -0.000037300 0.000249328 5 1 -0.000059756 0.000077442 0.000280882 6 1 0.000363691 -0.000125186 0.000106567 7 1 0.000156675 0.000051705 -0.000235099 8 1 0.000007602 -0.000242454 0.000543418 9 6 0.000078975 -0.000155944 -0.000024891 10 1 -0.000105662 0.000059349 -0.000138656 11 1 -0.000103575 -0.000087267 0.000127990 12 6 0.000031175 -0.000069525 -0.000128853 13 1 0.000076383 0.000103955 0.000195466 14 1 0.000175607 -0.000065105 -0.000103737 15 1 -0.000222601 -0.000204612 -0.000027870 16 1 0.000062839 -0.000082507 0.000038044 17 6 -0.000068580 -0.000216464 0.000133045 18 1 0.000098199 0.000100159 0.000154084 19 6 -0.000135511 0.000010545 -0.000159821 20 1 0.000064304 0.000041387 0.000002174 21 6 -0.000203328 0.000096356 -0.000116124 22 6 0.000035733 -0.000093075 0.000086340 23 8 -0.000166470 -0.000038525 -0.000206782 24 8 -0.000227860 0.000287351 -0.000282366 25 8 0.000007589 -0.000016487 -0.000006736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611624 RMS 0.000173886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000654899 RMS 0.000174447 Search for a saddle point. Step number 46 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01003 0.00085 0.00262 0.00592 0.00848 Eigenvalues --- 0.01100 0.01395 0.01747 0.02073 0.02369 Eigenvalues --- 0.02569 0.03026 0.03200 0.03354 0.03630 Eigenvalues --- 0.03715 0.03790 0.04040 0.04180 0.04485 Eigenvalues --- 0.04775 0.05145 0.05258 0.05683 0.06007 Eigenvalues --- 0.06231 0.06416 0.06767 0.06983 0.07482 Eigenvalues --- 0.07579 0.08700 0.08949 0.09650 0.10137 Eigenvalues --- 0.11535 0.12708 0.13164 0.14414 0.17016 Eigenvalues --- 0.17887 0.22483 0.26441 0.27353 0.28731 Eigenvalues --- 0.31522 0.31653 0.31863 0.31971 0.33281 Eigenvalues --- 0.33714 0.34801 0.35097 0.35392 0.35496 Eigenvalues --- 0.36116 0.37777 0.38764 0.38960 0.41681 Eigenvalues --- 0.43655 0.46440 0.47317 0.54496 0.59068 Eigenvalues --- 0.67738 1.10383 1.20109 1.36241 Eigenvectors required to have negative eigenvalues: R11 R7 D23 D24 D5 1 -0.50676 -0.47646 -0.19036 -0.18493 0.18379 A12 D2 D22 D8 D41 1 0.16480 0.15660 -0.15520 0.14879 -0.14876 RFO step: Lambda0=6.173959500D-07 Lambda=-9.26167824D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00478769 RMS(Int)= 0.00001035 Iteration 2 RMS(Cart)= 0.00001344 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72654 -0.00015 0.00000 0.00019 0.00019 2.72673 R2 2.99324 -0.00005 0.00000 -0.00143 -0.00143 2.99181 R3 2.12475 0.00000 0.00000 -0.00001 -0.00001 2.12474 R4 2.12090 -0.00012 0.00000 -0.00025 -0.00025 2.12065 R5 2.72032 -0.00012 0.00000 0.00010 0.00010 2.72042 R6 2.07022 0.00001 0.00000 0.00015 0.00015 2.07036 R7 5.13386 0.00008 0.00000 -0.00412 -0.00411 5.12975 R8 2.72234 0.00013 0.00000 -0.00003 -0.00003 2.72231 R9 2.72576 -0.00017 0.00000 -0.00006 -0.00006 2.72570 R10 2.06996 -0.00003 0.00000 -0.00012 -0.00012 2.06983 R11 5.04309 0.00065 0.00000 -0.00067 -0.00067 5.04242 R12 2.12583 0.00000 0.00000 0.00013 0.00013 2.12596 R13 2.11687 -0.00058 0.00000 -0.00083 -0.00083 2.11603 R14 2.11304 0.00000 0.00000 0.00004 0.00004 2.11308 R15 2.12657 0.00000 0.00000 -0.00001 -0.00001 2.12655 R16 2.99522 -0.00017 0.00000 0.00008 0.00008 2.99530 R17 2.11651 -0.00001 0.00000 -0.00008 -0.00008 2.11643 R18 2.12589 0.00000 0.00000 -0.00001 -0.00001 2.12588 R19 2.05864 0.00000 0.00000 0.00001 0.00001 2.05866 R20 2.56731 0.00034 0.00000 0.00065 0.00065 2.56797 R21 2.81987 0.00005 0.00000 -0.00002 -0.00002 2.81985 R22 2.05909 0.00000 0.00000 0.00004 0.00004 2.05913 R23 2.82065 0.00023 0.00000 0.00021 0.00021 2.82086 R24 2.66506 0.00009 0.00000 0.00029 0.00029 2.66535 R25 2.30285 0.00031 0.00000 -0.00004 -0.00004 2.30281 R26 2.66470 0.00010 0.00000 0.00001 0.00001 2.66471 R27 2.30307 0.00002 0.00000 0.00002 0.00002 2.30310 A1 1.95697 0.00001 0.00000 -0.00059 -0.00060 1.95637 A2 1.94596 -0.00009 0.00000 0.00065 0.00065 1.94661 A3 1.94257 0.00009 0.00000 -0.00058 -0.00057 1.94200 A4 1.81312 0.00005 0.00000 0.00033 0.00034 1.81345 A5 1.91823 -0.00004 0.00000 0.00032 0.00032 1.91855 A6 1.88154 -0.00002 0.00000 -0.00005 -0.00006 1.88148 A7 2.07640 -0.00018 0.00000 0.00057 0.00057 2.07697 A8 2.09348 0.00029 0.00000 -0.00090 -0.00091 2.09257 A9 1.78003 0.00051 0.00000 0.00282 0.00282 1.78286 A10 2.11085 -0.00010 0.00000 0.00046 0.00046 2.11131 A11 1.81451 -0.00026 0.00000 -0.00328 -0.00328 1.81123 A12 1.04804 -0.00002 0.00000 0.00186 0.00187 1.04991 A13 2.07588 -0.00024 0.00000 0.00011 0.00012 2.07599 A14 2.09457 0.00033 0.00000 0.00075 0.00075 2.09531 A15 1.90251 0.00043 0.00000 0.00452 0.00451 1.90702 A16 2.11223 -0.00008 0.00000 -0.00093 -0.00093 2.11130 A17 1.69121 -0.00018 0.00000 -0.00593 -0.00593 1.68528 A18 1.08877 -0.00011 0.00000 -0.00034 -0.00034 1.08843 A19 1.95111 0.00001 0.00000 -0.00014 -0.00016 1.95095 A20 1.82115 0.00009 0.00000 0.00027 0.00027 1.82142 A21 1.89944 -0.00014 0.00000 -0.00018 -0.00017 1.89927 A22 1.92899 0.00002 0.00000 -0.00029 -0.00028 1.92870 A23 1.96148 0.00012 0.00000 0.00017 0.00018 1.96166 A24 1.89571 -0.00011 0.00000 0.00018 0.00018 1.89590 A25 1.96803 -0.00001 0.00000 -0.00009 -0.00008 1.96795 A26 1.92731 -0.00002 0.00000 0.00007 0.00007 1.92738 A27 1.94999 0.00008 0.00000 0.00018 0.00017 1.95017 A28 1.89064 0.00001 0.00000 0.00004 0.00004 1.89068 A29 1.90127 -0.00005 0.00000 -0.00048 -0.00048 1.90079 A30 1.81991 0.00000 0.00000 0.00029 0.00030 1.82021 A31 1.95758 0.00004 0.00000 -0.00117 -0.00118 1.95640 A32 1.94784 0.00001 0.00000 0.00059 0.00060 1.94843 A33 1.94268 -0.00003 0.00000 0.00005 0.00005 1.94273 A34 1.92174 -0.00002 0.00000 0.00028 0.00028 1.92202 A35 1.80801 0.00000 0.00000 0.00041 0.00042 1.80843 A36 1.87974 0.00000 0.00000 -0.00015 -0.00015 1.87960 A37 1.44196 -0.00035 0.00000 -0.00165 -0.00165 1.44032 A38 1.78785 0.00018 0.00000 -0.00101 -0.00101 1.78685 A39 1.56845 0.00031 0.00000 0.00240 0.00240 1.57085 A40 2.26405 0.00007 0.00000 -0.00056 -0.00056 2.26349 A41 2.13340 0.00001 0.00000 0.00076 0.00076 2.13416 A42 1.88291 -0.00008 0.00000 -0.00014 -0.00014 1.88277 A43 1.85113 -0.00030 0.00000 0.00091 0.00090 1.85204 A44 1.39214 -0.00007 0.00000 -0.00189 -0.00189 1.39026 A45 1.56392 0.00061 0.00000 0.00276 0.00276 1.56668 A46 2.25992 0.00007 0.00000 -0.00023 -0.00023 2.25969 A47 1.88202 0.00000 0.00000 0.00013 0.00012 1.88215 A48 2.13826 -0.00009 0.00000 -0.00001 -0.00001 2.13825 A49 1.89220 -0.00004 0.00000 -0.00031 -0.00030 1.89189 A50 2.35467 0.00001 0.00000 0.00057 0.00057 2.35524 A51 2.03629 0.00003 0.00000 -0.00027 -0.00027 2.03602 A52 1.89212 0.00009 0.00000 0.00003 0.00003 1.89216 A53 2.35469 -0.00004 0.00000 0.00004 0.00004 2.35473 A54 2.03636 -0.00004 0.00000 -0.00007 -0.00007 2.03629 A55 1.87549 0.00004 0.00000 0.00028 0.00028 1.87577 D1 -0.64586 -0.00016 0.00000 0.00524 0.00524 -0.64062 D2 2.42116 0.00002 0.00000 0.00715 0.00715 2.42831 D3 1.33593 -0.00021 0.00000 0.00342 0.00342 1.33935 D4 1.37888 -0.00015 0.00000 0.00570 0.00570 1.38459 D5 -1.83729 0.00002 0.00000 0.00762 0.00762 -1.82967 D6 -2.92251 -0.00021 0.00000 0.00388 0.00388 -2.91863 D7 -2.80266 -0.00018 0.00000 0.00568 0.00568 -2.79697 D8 0.26435 0.00000 0.00000 0.00760 0.00760 0.27195 D9 -0.82087 -0.00023 0.00000 0.00387 0.00387 -0.81700 D10 -0.25699 0.00002 0.00000 -0.00685 -0.00685 -0.26384 D11 1.82812 0.00010 0.00000 -0.00711 -0.00711 1.82101 D12 -2.43386 -0.00004 0.00000 -0.00685 -0.00684 -2.44070 D13 -2.36059 0.00011 0.00000 -0.00753 -0.00753 -2.36812 D14 -0.27548 0.00019 0.00000 -0.00779 -0.00779 -0.28327 D15 1.74572 0.00004 0.00000 -0.00752 -0.00752 1.73820 D16 1.91340 0.00012 0.00000 -0.00778 -0.00778 1.90562 D17 -2.28468 0.00020 0.00000 -0.00804 -0.00804 -2.29272 D18 -0.26347 0.00006 0.00000 -0.00778 -0.00777 -0.27124 D19 3.06765 0.00014 0.00000 0.00031 0.00031 3.06796 D20 -1.09777 0.00012 0.00000 0.00035 0.00035 -1.09742 D21 0.91930 0.00015 0.00000 0.00087 0.00087 0.92017 D22 0.00141 -0.00006 0.00000 -0.00157 -0.00157 -0.00016 D23 2.11917 -0.00007 0.00000 -0.00152 -0.00152 2.11764 D24 -2.14694 -0.00004 0.00000 -0.00101 -0.00101 -2.14795 D25 1.10457 -0.00022 0.00000 -0.00119 -0.00119 1.10338 D26 -3.06086 -0.00024 0.00000 -0.00115 -0.00115 -3.06200 D27 -1.04378 -0.00021 0.00000 -0.00064 -0.00063 -1.04442 D28 2.96352 0.00017 0.00000 0.00280 0.00280 2.96632 D29 -1.06565 0.00019 0.00000 0.00192 0.00193 -1.06372 D30 0.82448 0.00019 0.00000 0.00227 0.00227 0.82674 D31 -1.15085 0.00009 0.00000 0.00330 0.00329 -1.14755 D32 1.10317 0.00011 0.00000 0.00242 0.00242 1.10559 D33 2.99330 0.00011 0.00000 0.00276 0.00276 2.99606 D34 0.90723 0.00011 0.00000 0.00549 0.00548 0.91271 D35 -3.12194 0.00012 0.00000 0.00461 0.00461 -3.11733 D36 -1.23181 0.00012 0.00000 0.00495 0.00495 -1.22686 D37 0.91737 0.00015 0.00000 0.00383 0.00383 0.92121 D38 -1.10295 0.00002 0.00000 0.00377 0.00377 -1.09918 D39 3.05929 0.00006 0.00000 0.00362 0.00362 3.06291 D40 -2.19041 0.00008 0.00000 0.00622 0.00622 -2.18419 D41 2.07245 -0.00005 0.00000 0.00616 0.00616 2.07861 D42 -0.04849 -0.00001 0.00000 0.00601 0.00601 -0.04249 D43 -0.99569 0.00020 0.00000 0.00812 0.00812 -0.98757 D44 -3.01601 0.00007 0.00000 0.00806 0.00806 -3.00795 D45 1.14623 0.00012 0.00000 0.00790 0.00791 1.15413 D46 -0.64369 -0.00019 0.00000 0.00251 0.00251 -0.64118 D47 -2.80952 -0.00021 0.00000 0.00258 0.00258 -2.80694 D48 1.37294 -0.00019 0.00000 0.00232 0.00232 1.37527 D49 2.46373 -0.00012 0.00000 0.00013 0.00013 2.46387 D50 0.29790 -0.00013 0.00000 0.00020 0.00020 0.29811 D51 -1.80281 -0.00012 0.00000 -0.00005 -0.00005 -1.80287 D52 1.38465 0.00011 0.00000 0.00403 0.00403 1.38867 D53 -0.78118 0.00009 0.00000 0.00410 0.00409 -0.77709 D54 -2.88190 0.00011 0.00000 0.00384 0.00384 -2.87806 D55 1.06399 -0.00019 0.00000 -0.00234 -0.00234 1.06165 D56 -2.97915 -0.00014 0.00000 -0.00300 -0.00301 -2.98215 D57 -0.82905 -0.00035 0.00000 -0.00338 -0.00339 -0.83244 D58 -1.09780 0.00000 0.00000 -0.00122 -0.00122 -1.09902 D59 1.14225 0.00006 0.00000 -0.00189 -0.00189 1.14037 D60 -2.99084 -0.00016 0.00000 -0.00227 -0.00227 -2.99310 D61 3.06472 -0.00002 0.00000 -0.00343 -0.00343 3.06129 D62 -0.97842 0.00004 0.00000 -0.00409 -0.00409 -0.98251 D63 1.17168 -0.00018 0.00000 -0.00447 -0.00447 1.16721 D64 -0.25818 0.00007 0.00000 -0.00430 -0.00430 -0.26248 D65 1.92212 0.00009 0.00000 -0.00418 -0.00418 1.91794 D66 -2.35503 0.00009 0.00000 -0.00401 -0.00401 -2.35904 D67 -2.44399 0.00006 0.00000 -0.00397 -0.00397 -2.44796 D68 -0.26370 0.00009 0.00000 -0.00384 -0.00384 -0.26755 D69 1.74234 0.00008 0.00000 -0.00368 -0.00368 1.73866 D70 1.82361 0.00007 0.00000 -0.00395 -0.00395 1.81965 D71 -2.27929 0.00010 0.00000 -0.00383 -0.00383 -2.28311 D72 -0.27325 0.00010 0.00000 -0.00366 -0.00366 -0.27691 D73 -0.02292 -0.00005 0.00000 -0.00099 -0.00100 -0.02391 D74 -1.59132 0.00027 0.00000 0.00083 0.00083 -1.59049 D75 1.63309 0.00052 0.00000 0.00239 0.00239 1.63547 D76 1.56005 -0.00034 0.00000 -0.00413 -0.00414 1.55592 D77 -0.00835 -0.00002 0.00000 -0.00231 -0.00231 -0.01066 D78 -3.06713 0.00023 0.00000 -0.00075 -0.00075 -3.06788 D79 -1.66240 -0.00043 0.00000 -0.00321 -0.00321 -1.66561 D80 3.05238 -0.00010 0.00000 -0.00138 -0.00138 3.05100 D81 -0.00640 0.00014 0.00000 0.00017 0.00017 -0.00622 D82 -1.79558 -0.00043 0.00000 -0.00063 -0.00063 -1.79621 D83 1.34140 -0.00020 0.00000 -0.00092 -0.00092 1.34048 D84 3.07078 -0.00022 0.00000 -0.00013 -0.00013 3.07065 D85 -0.07543 0.00002 0.00000 -0.00042 -0.00042 -0.07584 D86 0.00270 -0.00014 0.00000 -0.00090 -0.00090 0.00180 D87 3.13968 0.00009 0.00000 -0.00119 -0.00119 3.13849 D88 1.87147 -0.00020 0.00000 0.00249 0.00249 1.87396 D89 -1.26169 -0.00031 0.00000 0.00319 0.00318 -1.25851 D90 0.00808 -0.00009 0.00000 0.00061 0.00061 0.00868 D91 -3.12508 -0.00020 0.00000 0.00130 0.00130 -3.12378 D92 -3.05773 0.00012 0.00000 0.00204 0.00204 -3.05569 D93 0.09229 0.00001 0.00000 0.00273 0.00273 0.09503 D94 -0.00624 0.00000 0.00000 -0.00116 -0.00116 -0.00740 D95 3.12867 0.00009 0.00000 -0.00170 -0.00170 3.12696 D96 0.00241 0.00008 0.00000 0.00127 0.00127 0.00367 D97 -3.13553 -0.00010 0.00000 0.00150 0.00150 -3.13403 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.024586 0.001800 NO RMS Displacement 0.004788 0.001200 NO Predicted change in Energy=-4.335768D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.574822 -0.778556 -0.774337 2 6 0 1.518705 -1.306725 0.054927 3 6 0 1.550748 1.375880 -0.010095 4 6 0 2.708242 0.793228 -0.639384 5 1 0 3.581831 -1.163571 -0.455128 6 1 0 2.425873 -1.058703 -1.850752 7 1 0 3.621467 0.941797 0.000614 8 1 0 2.906929 1.227187 -1.652328 9 6 0 1.288504 -0.720630 1.349492 10 1 0 0.401050 -1.157910 1.870614 11 1 0 2.189736 -0.858707 2.009088 12 6 0 1.107542 0.851411 1.258349 13 1 0 0.043857 1.129828 1.471395 14 1 0 1.738758 1.240142 2.104520 15 1 0 1.001493 2.180908 -0.510046 16 1 0 0.863464 -2.095143 -0.331560 17 6 0 -0.702475 -0.645145 -1.358375 18 1 0 -1.185702 -1.297757 -0.632172 19 6 0 -0.631752 0.711454 -1.394017 20 1 0 -1.051777 1.445255 -0.706674 21 6 0 0.059335 1.100268 -2.658723 22 6 0 -0.067200 -1.169743 -2.602514 23 8 0 0.381407 -0.074720 -3.369369 24 8 0 0.390080 2.156071 -3.169464 25 8 0 0.135825 -2.279782 -3.062885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442922 0.000000 3 C 2.504873 2.683584 0.000000 4 C 1.583199 2.511348 1.440583 0.000000 5 H 1.124365 2.130056 3.282097 2.150853 0.000000 6 H 1.122202 2.125108 3.175068 2.230873 1.815214 7 H 2.157691 3.079027 2.115754 1.125010 2.154494 8 H 2.214536 3.355980 2.135009 1.119756 2.757626 9 C 2.483671 1.439583 2.512489 2.874552 2.951644 10 H 3.444555 2.137292 3.358417 3.928125 3.940365 11 H 2.811080 2.114178 3.078763 3.164197 2.846618 12 C 2.990237 2.504961 1.442377 2.483348 3.621914 13 H 3.884717 3.180935 2.127457 3.415792 4.635561 14 H 3.614134 3.276551 2.127291 2.944255 3.965672 15 H 3.362089 3.570754 1.095309 2.203492 4.224535 16 H 2.204132 1.095589 3.552984 3.441025 2.876215 17 C 3.331602 2.714545 3.313520 3.770790 4.409070 18 H 3.798858 2.790342 3.876012 4.419850 4.772706 19 C 3.589742 3.285871 2.668334 3.425159 4.706539 20 H 4.254661 3.841980 2.695028 3.816728 5.323493 21 C 3.661771 3.909895 3.052131 3.344954 4.731678 22 C 3.236593 3.097718 3.977259 3.925585 4.233997 23 O 3.469963 3.812754 3.841395 3.690572 4.463307 24 O 4.372844 4.864304 3.455063 3.692225 5.345551 25 O 3.666038 3.546822 4.968440 4.683383 4.463326 6 7 8 9 10 6 H 0.000000 7 H 2.976407 0.000000 8 H 2.344372 1.823246 0.000000 9 C 3.413131 3.166362 3.927368 0.000000 10 H 4.237725 4.275132 4.937534 1.118193 0.000000 11 H 3.872225 3.053790 4.274492 1.125323 1.818817 12 C 3.879825 2.812452 3.442534 1.585044 2.216161 13 H 4.636845 3.872704 4.238432 2.233428 2.349619 14 H 4.626121 2.839018 3.934298 2.148818 2.755872 15 H 3.784367 2.942861 2.417660 3.458204 4.144367 16 H 2.413146 4.115814 4.118016 2.212664 2.437582 17 C 3.193748 4.802261 4.076743 3.361881 3.450662 18 H 3.819104 5.340870 4.915861 3.222075 2.966696 19 C 3.562462 4.481955 3.585383 3.642127 3.901156 20 H 4.435400 4.753203 4.075926 3.794179 3.940761 21 C 3.303707 4.448142 3.022869 4.570812 5.072577 22 C 2.606317 4.984088 3.936188 4.202141 4.497586 23 O 2.730250 4.784149 3.319858 4.848472 5.350805 24 O 4.027186 4.686759 3.082054 5.431716 6.031997 25 O 2.864370 5.649185 4.686952 4.819616 5.066395 11 12 13 14 15 11 H 0.000000 12 C 2.158531 0.000000 13 H 2.974589 1.119969 0.000000 14 H 2.148873 1.124967 1.812651 0.000000 15 H 4.122768 2.214956 2.438840 2.874813 0.000000 16 H 2.960812 3.357017 3.784553 4.221937 4.282000 17 C 4.444132 3.516118 3.422739 4.637410 3.407308 18 H 4.308435 3.667691 3.439474 4.741611 4.110942 19 C 4.691196 3.174866 2.973561 4.258941 2.368161 20 H 4.815705 2.979367 2.458433 3.966354 2.189924 21 C 5.492236 4.062527 4.130253 5.052575 2.583072 22 C 5.143674 4.513463 4.679433 5.587951 4.092358 23 O 5.728219 4.775015 4.999787 5.790917 3.694333 24 O 6.256600 4.671447 4.765565 5.520214 2.728910 25 O 5.653575 5.424174 5.673940 6.454559 5.211921 16 17 18 19 20 16 H 0.000000 17 C 2.368335 0.000000 18 H 2.219297 1.089395 0.000000 19 C 3.352831 1.358909 2.219053 0.000000 20 H 4.042683 2.217318 2.747289 1.089645 0.000000 21 C 4.033976 2.306020 3.377506 1.492736 2.272462 22 C 2.622924 1.492199 2.269291 2.306098 3.376658 23 O 3.680051 2.354630 3.382882 2.355117 3.384418 24 O 5.133285 3.510062 4.566165 2.506645 2.941011 25 O 2.832611 2.506020 2.935842 3.510240 4.564869 21 22 23 24 25 21 C 0.000000 22 C 2.274230 0.000000 23 O 1.410441 1.410103 0.000000 24 O 1.218593 3.404641 2.239747 0.000000 25 O 3.404987 1.218748 2.239764 4.444412 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084472 0.747068 1.445472 2 6 0 1.367192 1.370910 0.175466 3 6 0 1.456116 -1.308870 0.063666 4 6 0 1.341502 -0.814769 1.412001 5 1 0 1.776575 1.117577 2.250404 6 1 0 0.032170 0.954482 1.775586 7 1 0 2.311859 -0.949758 1.965023 8 1 0 0.528214 -1.327091 1.986406 9 6 0 2.473703 0.887785 -0.608514 10 1 0 2.552309 1.392883 -1.603026 11 1 0 3.442436 1.040355 -0.056580 12 6 0 2.394023 -0.679231 -0.833182 13 1 0 2.155351 -0.903289 -1.904239 14 1 0 3.445143 -1.028703 -0.636796 15 1 0 0.813042 -2.127433 -0.277088 16 1 0 0.702707 2.152602 -0.208893 17 6 0 -0.811749 0.689870 -1.293258 18 1 0 -0.388614 1.409797 -1.992860 19 6 0 -0.746435 -0.667455 -1.299186 20 1 0 -0.262560 -1.334532 -2.012068 21 6 0 -1.583871 -1.170507 -0.170515 22 6 0 -1.699706 1.100768 -0.166602 23 8 0 -2.152032 -0.061818 0.490806 24 8 0 -1.855371 -2.271404 0.275894 25 8 0 -2.087611 2.166935 0.278554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1595668 0.7342345 0.5994207 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.0564078223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000412 -0.000598 -0.000651 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.654948688316E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162695 0.000129822 0.000143043 2 6 -0.000284178 -0.000016000 -0.000554033 3 6 -0.000009670 0.000359314 0.000053441 4 6 0.000236160 0.000079051 0.000408067 5 1 -0.000067671 0.000062474 0.000301080 6 1 0.000364016 -0.000202079 -0.000009358 7 1 0.000159055 0.000090500 -0.000236829 8 1 0.000075968 -0.000121600 0.000312109 9 6 0.000018221 -0.000185498 -0.000012747 10 1 -0.000094221 0.000029181 -0.000138739 11 1 -0.000095138 -0.000051782 0.000112016 12 6 0.000230561 -0.000240134 -0.000071855 13 1 0.000064704 0.000119945 0.000178575 14 1 0.000177025 -0.000105830 -0.000085725 15 1 -0.000122176 -0.000100125 -0.000114109 16 1 0.000041650 -0.000038026 0.000084191 17 6 0.000117157 0.000212739 0.000159759 18 1 0.000082138 0.000082665 0.000093652 19 6 -0.000189301 -0.000228796 -0.000319826 20 1 0.000084434 0.000023644 -0.000010721 21 6 -0.000232317 -0.000187550 -0.000020019 22 6 0.000041012 -0.000009304 0.000106854 23 8 -0.000143280 -0.000011075 -0.000135334 24 8 -0.000281730 0.000308338 -0.000250822 25 8 -0.000009725 0.000000125 0.000007329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554033 RMS 0.000176240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000670303 RMS 0.000164936 Search for a saddle point. Step number 47 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00984 0.00061 0.00260 0.00560 0.00849 Eigenvalues --- 0.01104 0.01399 0.01732 0.02068 0.02366 Eigenvalues --- 0.02571 0.03024 0.03200 0.03353 0.03630 Eigenvalues --- 0.03715 0.03790 0.04038 0.04180 0.04491 Eigenvalues --- 0.04776 0.05150 0.05258 0.05683 0.06008 Eigenvalues --- 0.06229 0.06417 0.06767 0.06981 0.07481 Eigenvalues --- 0.07579 0.08687 0.08948 0.09642 0.10136 Eigenvalues --- 0.11531 0.12705 0.13158 0.14412 0.17015 Eigenvalues --- 0.17887 0.22473 0.26436 0.27334 0.28730 Eigenvalues --- 0.31523 0.31653 0.31861 0.31971 0.33277 Eigenvalues --- 0.33712 0.34801 0.35097 0.35391 0.35497 Eigenvalues --- 0.36116 0.37777 0.38759 0.38957 0.41651 Eigenvalues --- 0.43642 0.46429 0.47312 0.54393 0.59059 Eigenvalues --- 0.67731 1.10149 1.20099 1.35649 Eigenvectors required to have negative eigenvalues: R11 R7 D23 D24 D41 1 -0.50595 -0.46950 -0.19312 -0.18745 -0.17030 D5 A12 D40 D22 D42 1 0.16245 0.16136 -0.15990 -0.15674 -0.14869 RFO step: Lambda0=3.955385306D-07 Lambda=-2.65191862D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01921641 RMS(Int)= 0.00019375 Iteration 2 RMS(Cart)= 0.00024405 RMS(Int)= 0.00004276 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72673 -0.00009 0.00000 0.00129 0.00132 2.72805 R2 2.99181 0.00017 0.00000 -0.00045 -0.00044 2.99138 R3 2.12474 0.00000 0.00000 0.00009 0.00009 2.12483 R4 2.12065 0.00001 0.00000 0.00091 0.00091 2.12156 R5 2.72042 -0.00017 0.00000 -0.00040 -0.00041 2.72001 R6 2.07036 -0.00003 0.00000 -0.00012 -0.00012 2.07025 R7 5.12975 0.00003 0.00000 -0.01797 -0.01795 5.11180 R8 2.72231 0.00020 0.00000 0.00163 0.00161 2.72392 R9 2.72570 -0.00005 0.00000 0.00089 0.00087 2.72657 R10 2.06983 0.00004 0.00000 -0.00029 -0.00029 2.06954 R11 5.04242 0.00067 0.00000 -0.00420 -0.00422 5.03820 R12 2.12596 0.00001 0.00000 0.00021 0.00021 2.12617 R13 2.11603 -0.00032 0.00000 0.00037 0.00037 2.11641 R14 2.11308 0.00000 0.00000 -0.00017 -0.00017 2.11291 R15 2.12655 0.00000 0.00000 -0.00005 -0.00005 2.12651 R16 2.99530 -0.00016 0.00000 0.00064 0.00061 2.99591 R17 2.11643 0.00000 0.00000 0.00004 0.00004 2.11647 R18 2.12588 0.00000 0.00000 -0.00011 -0.00011 2.12577 R19 2.05866 -0.00002 0.00000 -0.00006 -0.00006 2.05860 R20 2.56797 0.00000 0.00000 -0.00076 -0.00071 2.56725 R21 2.81985 -0.00001 0.00000 0.00003 0.00003 2.81988 R22 2.05913 -0.00002 0.00000 -0.00010 -0.00010 2.05903 R23 2.82086 0.00003 0.00000 -0.00073 -0.00072 2.82014 R24 2.66535 -0.00002 0.00000 -0.00074 -0.00077 2.66458 R25 2.30281 0.00030 0.00000 0.00007 0.00007 2.30288 R26 2.66471 0.00000 0.00000 0.00019 0.00016 2.66487 R27 2.30310 0.00000 0.00000 -0.00004 -0.00004 2.30306 A1 1.95637 0.00007 0.00000 0.00097 0.00079 1.95716 A2 1.94661 -0.00014 0.00000 0.00120 0.00125 1.94786 A3 1.94200 0.00008 0.00000 -0.00219 -0.00215 1.93985 A4 1.81345 0.00005 0.00000 -0.00039 -0.00033 1.81313 A5 1.91855 -0.00005 0.00000 0.00295 0.00301 1.92156 A6 1.88148 -0.00001 0.00000 -0.00248 -0.00250 1.87898 A7 2.07697 -0.00017 0.00000 -0.00042 -0.00044 2.07653 A8 2.09257 0.00029 0.00000 -0.00042 -0.00045 2.09212 A9 1.78286 0.00043 0.00000 0.00686 0.00681 1.78967 A10 2.11131 -0.00011 0.00000 0.00111 0.00115 2.11246 A11 1.81123 -0.00023 0.00000 -0.00918 -0.00915 1.80208 A12 1.04991 0.00001 0.00000 0.00629 0.00632 1.05623 A13 2.07599 -0.00029 0.00000 -0.00723 -0.00720 2.06879 A14 2.09531 0.00027 0.00000 -0.00075 -0.00080 2.09451 A15 1.90702 0.00042 0.00000 0.01743 0.01733 1.92436 A16 2.11130 0.00002 0.00000 0.00805 0.00808 2.11938 A17 1.68528 -0.00018 0.00000 -0.01463 -0.01454 1.67074 A18 1.08843 -0.00004 0.00000 0.00401 0.00413 1.09255 A19 1.95095 -0.00009 0.00000 -0.00444 -0.00468 1.94627 A20 1.82142 0.00013 0.00000 0.00080 0.00086 1.82228 A21 1.89927 -0.00008 0.00000 0.00133 0.00142 1.90069 A22 1.92870 0.00003 0.00000 -0.00203 -0.00199 1.92672 A23 1.96166 0.00014 0.00000 0.00410 0.00418 1.96584 A24 1.89590 -0.00014 0.00000 0.00010 0.00007 1.89596 A25 1.96795 -0.00002 0.00000 0.00050 0.00053 1.96848 A26 1.92738 -0.00001 0.00000 0.00017 0.00018 1.92756 A27 1.95017 0.00004 0.00000 -0.00126 -0.00134 1.94883 A28 1.89068 0.00001 0.00000 0.00093 0.00092 1.89160 A29 1.90079 -0.00002 0.00000 0.00051 0.00053 1.90133 A30 1.82021 0.00000 0.00000 -0.00089 -0.00087 1.81934 A31 1.95640 0.00013 0.00000 0.00045 0.00037 1.95677 A32 1.94843 -0.00004 0.00000 -0.00004 -0.00001 1.94842 A33 1.94273 -0.00003 0.00000 0.00036 0.00039 1.94311 A34 1.92202 -0.00007 0.00000 -0.00002 0.00000 1.92202 A35 1.80843 -0.00002 0.00000 -0.00108 -0.00105 1.80738 A36 1.87960 0.00002 0.00000 0.00025 0.00024 1.87984 A37 1.44032 -0.00037 0.00000 -0.00563 -0.00558 1.43473 A38 1.78685 0.00027 0.00000 0.00053 0.00050 1.78734 A39 1.57085 0.00026 0.00000 0.00761 0.00759 1.57844 A40 2.26349 0.00007 0.00000 0.00017 0.00018 2.26367 A41 2.13416 -0.00002 0.00000 -0.00006 -0.00007 2.13409 A42 1.88277 -0.00006 0.00000 -0.00021 -0.00021 1.88256 A43 1.85204 -0.00027 0.00000 0.00112 0.00103 1.85307 A44 1.39026 -0.00005 0.00000 -0.01046 -0.01044 1.37982 A45 1.56668 0.00056 0.00000 0.01513 0.01517 1.58185 A46 2.25969 0.00005 0.00000 0.00014 0.00016 2.25985 A47 1.88215 0.00001 0.00000 0.00010 0.00006 1.88221 A48 2.13825 -0.00007 0.00000 -0.00055 -0.00053 2.13772 A49 1.89189 0.00003 0.00000 0.00049 0.00053 1.89242 A50 2.35524 -0.00009 0.00000 -0.00082 -0.00084 2.35440 A51 2.03602 0.00006 0.00000 0.00032 0.00031 2.03633 A52 1.89216 0.00009 0.00000 0.00010 0.00011 1.89227 A53 2.35473 -0.00005 0.00000 -0.00015 -0.00016 2.35457 A54 2.03629 -0.00003 0.00000 0.00005 0.00004 2.03633 A55 1.87577 -0.00007 0.00000 -0.00051 -0.00052 1.87525 D1 -0.64062 -0.00016 0.00000 0.02196 0.02195 -0.61866 D2 2.42831 0.00000 0.00000 0.02614 0.02612 2.45443 D3 1.33935 -0.00023 0.00000 0.01518 0.01516 1.35451 D4 1.38459 -0.00015 0.00000 0.02286 0.02286 1.40744 D5 -1.82967 0.00002 0.00000 0.02705 0.02702 -1.80265 D6 -2.91863 -0.00021 0.00000 0.01608 0.01606 -2.90257 D7 -2.79697 -0.00021 0.00000 0.01903 0.01905 -2.77792 D8 0.27195 -0.00005 0.00000 0.02321 0.02322 0.29517 D9 -0.81700 -0.00027 0.00000 0.01225 0.01226 -0.80474 D10 -0.26384 0.00000 0.00000 -0.03349 -0.03347 -0.29731 D11 1.82101 0.00007 0.00000 -0.03774 -0.03775 1.78326 D12 -2.44070 -0.00006 0.00000 -0.03663 -0.03660 -2.47730 D13 -2.36812 0.00011 0.00000 -0.03520 -0.03518 -2.40331 D14 -0.28327 0.00018 0.00000 -0.03946 -0.03946 -0.32274 D15 1.73820 0.00005 0.00000 -0.03834 -0.03832 1.69988 D16 1.90562 0.00012 0.00000 -0.03346 -0.03346 1.87216 D17 -2.29272 0.00019 0.00000 -0.03771 -0.03774 -2.33046 D18 -0.27124 0.00006 0.00000 -0.03660 -0.03659 -0.30784 D19 3.06796 0.00012 0.00000 0.00169 0.00166 3.06962 D20 -1.09742 0.00012 0.00000 0.00335 0.00334 -1.09408 D21 0.92017 0.00013 0.00000 0.00160 0.00158 0.92175 D22 -0.00016 -0.00006 0.00000 -0.00248 -0.00249 -0.00265 D23 2.11764 -0.00006 0.00000 -0.00081 -0.00080 2.11684 D24 -2.14795 -0.00005 0.00000 -0.00257 -0.00257 -2.15052 D25 1.10338 -0.00017 0.00000 -0.00021 -0.00019 1.10318 D26 -3.06200 -0.00017 0.00000 0.00146 0.00149 -3.06052 D27 -1.04442 -0.00016 0.00000 -0.00030 -0.00027 -1.04469 D28 2.96632 0.00018 0.00000 0.01622 0.01628 2.98260 D29 -1.06372 0.00019 0.00000 0.01542 0.01549 -1.04823 D30 0.82674 0.00021 0.00000 0.01700 0.01708 0.84383 D31 -1.14755 0.00008 0.00000 0.01487 0.01486 -1.13269 D32 1.10559 0.00009 0.00000 0.01406 0.01408 1.11967 D33 2.99606 0.00011 0.00000 0.01564 0.01567 3.01172 D34 0.91271 0.00007 0.00000 0.02075 0.02071 0.93342 D35 -3.11733 0.00009 0.00000 0.01994 0.01993 -3.09740 D36 -1.22686 0.00010 0.00000 0.02152 0.02152 -1.20535 D37 0.92121 0.00012 0.00000 0.02288 0.02284 0.94405 D38 -1.09918 0.00000 0.00000 0.02586 0.02585 -1.07333 D39 3.06291 0.00005 0.00000 0.02434 0.02429 3.08719 D40 -2.18419 0.00003 0.00000 0.02025 0.02025 -2.16393 D41 2.07861 -0.00010 0.00000 0.02323 0.02326 2.10187 D42 -0.04249 -0.00004 0.00000 0.02171 0.02170 -0.02079 D43 -0.98757 0.00022 0.00000 0.03325 0.03327 -0.95429 D44 -3.00795 0.00009 0.00000 0.03623 0.03628 -2.97167 D45 1.15413 0.00015 0.00000 0.03472 0.03472 1.18885 D46 -0.64118 -0.00025 0.00000 0.00092 0.00091 -0.64028 D47 -2.80694 -0.00023 0.00000 0.00063 0.00063 -2.80631 D48 1.37527 -0.00021 0.00000 0.00008 0.00007 1.37534 D49 2.46387 -0.00014 0.00000 0.00338 0.00334 2.46721 D50 0.29811 -0.00013 0.00000 0.00309 0.00307 0.30117 D51 -1.80287 -0.00011 0.00000 0.00254 0.00250 -1.80036 D52 1.38867 0.00002 0.00000 0.00927 0.00929 1.39796 D53 -0.77709 0.00004 0.00000 0.00898 0.00902 -0.76807 D54 -2.87806 0.00006 0.00000 0.00843 0.00845 -2.86961 D55 1.06165 -0.00017 0.00000 -0.00111 -0.00126 1.06039 D56 -2.98215 -0.00013 0.00000 -0.00331 -0.00340 -2.98556 D57 -0.83244 -0.00032 0.00000 -0.00591 -0.00608 -0.83852 D58 -1.09902 0.00009 0.00000 0.00780 0.00778 -1.09124 D59 1.14037 0.00013 0.00000 0.00560 0.00563 1.14600 D60 -2.99310 -0.00007 0.00000 0.00300 0.00296 -2.99015 D61 3.06129 -0.00004 0.00000 -0.00863 -0.00861 3.05268 D62 -0.98251 0.00000 0.00000 -0.01083 -0.01076 -0.99327 D63 1.16721 -0.00020 0.00000 -0.01343 -0.01343 1.15377 D64 -0.26248 0.00008 0.00000 -0.01288 -0.01288 -0.27535 D65 1.91794 0.00008 0.00000 -0.01262 -0.01262 1.90532 D66 -2.35904 0.00006 0.00000 -0.01289 -0.01289 -2.37192 D67 -2.44796 0.00009 0.00000 -0.01302 -0.01301 -2.46097 D68 -0.26755 0.00009 0.00000 -0.01275 -0.01275 -0.28030 D69 1.73866 0.00007 0.00000 -0.01303 -0.01302 1.72564 D70 1.81965 0.00009 0.00000 -0.01387 -0.01387 1.80579 D71 -2.28311 0.00009 0.00000 -0.01360 -0.01361 -2.29673 D72 -0.27691 0.00007 0.00000 -0.01388 -0.01388 -0.29078 D73 -0.02391 -0.00003 0.00000 -0.00989 -0.00995 -0.03386 D74 -1.59049 0.00026 0.00000 0.00302 0.00300 -1.58749 D75 1.63547 0.00049 0.00000 0.00714 0.00710 1.64258 D76 1.55592 -0.00028 0.00000 -0.01683 -0.01686 1.53906 D77 -0.01066 0.00001 0.00000 -0.00392 -0.00391 -0.01457 D78 -3.06788 0.00024 0.00000 0.00021 0.00019 -3.06769 D79 -1.66561 -0.00039 0.00000 -0.01823 -0.01825 -1.68386 D80 3.05100 -0.00010 0.00000 -0.00532 -0.00531 3.04569 D81 -0.00622 0.00013 0.00000 -0.00119 -0.00120 -0.00742 D82 -1.79621 -0.00049 0.00000 -0.00376 -0.00372 -1.79993 D83 1.34048 -0.00024 0.00000 -0.00471 -0.00468 1.33580 D84 3.07065 -0.00022 0.00000 -0.00195 -0.00195 3.06871 D85 -0.07584 0.00003 0.00000 -0.00290 -0.00291 -0.07875 D86 0.00180 -0.00012 0.00000 -0.00069 -0.00069 0.00111 D87 3.13849 0.00012 0.00000 -0.00164 -0.00166 3.13684 D88 1.87396 -0.00020 0.00000 0.00896 0.00893 1.88289 D89 -1.25851 -0.00032 0.00000 0.00949 0.00947 -1.24904 D90 0.00868 -0.00010 0.00000 0.00271 0.00272 0.01140 D91 -3.12378 -0.00021 0.00000 0.00323 0.00325 -3.12053 D92 -3.05569 0.00011 0.00000 0.00644 0.00644 -3.04925 D93 0.09503 0.00000 0.00000 0.00697 0.00697 0.10200 D94 -0.00740 0.00002 0.00000 -0.00309 -0.00310 -0.01050 D95 3.12696 0.00011 0.00000 -0.00351 -0.00353 3.12343 D96 0.00367 0.00006 0.00000 0.00237 0.00238 0.00606 D97 -3.13403 -0.00013 0.00000 0.00313 0.00314 -3.13089 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.106073 0.001800 NO RMS Displacement 0.019203 0.001200 NO Predicted change in Energy=-1.357028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.580481 -0.768478 -0.779888 2 6 0 1.524025 -1.303800 0.045566 3 6 0 1.556480 1.380410 -0.011317 4 6 0 2.727928 0.799239 -0.617689 5 1 0 3.586606 -1.167119 -0.474768 6 1 0 2.423251 -1.031467 -1.859950 7 1 0 3.621768 0.928446 0.053318 8 1 0 2.963061 1.246844 -1.617018 9 6 0 1.287898 -0.721457 1.340516 10 1 0 0.402297 -1.164610 1.859628 11 1 0 2.189249 -0.853589 2.001124 12 6 0 1.097952 0.849868 1.249659 13 1 0 0.029454 1.120932 1.447683 14 1 0 1.714244 1.239901 2.106093 15 1 0 1.017029 2.184803 -0.522500 16 1 0 0.876395 -2.097101 -0.343575 17 6 0 -0.699974 -0.644162 -1.345831 18 1 0 -1.173550 -1.291025 -0.608266 19 6 0 -0.625030 0.711569 -1.390360 20 1 0 -1.033879 1.450965 -0.702358 21 6 0 0.046307 1.090697 -2.668130 22 6 0 -0.088631 -1.177753 -2.598129 23 8 0 0.349431 -0.088505 -3.379327 24 8 0 0.374451 2.142816 -3.188158 25 8 0 0.103522 -2.291086 -3.055147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443621 0.000000 3 C 2.501399 2.685009 0.000000 4 C 1.582968 2.512382 1.441436 0.000000 5 H 1.124411 2.131588 3.290304 2.150423 0.000000 6 H 1.122684 2.124562 3.160045 2.233277 1.813981 7 H 2.158254 3.063251 2.115151 1.125120 2.161366 8 H 2.215554 3.367610 2.138828 1.119953 2.742401 9 C 2.483766 1.439366 2.513450 2.867189 2.962757 10 H 3.445062 2.137398 3.362989 3.924585 3.948320 11 H 2.809686 2.114101 3.072631 3.143279 2.860236 12 C 2.989314 2.503930 1.442839 2.479188 3.638033 13 H 3.878103 3.174745 2.127866 3.413358 4.645893 14 H 3.621166 3.279081 2.127923 2.939512 3.995038 15 H 3.351492 3.570727 1.095155 2.203638 4.223788 16 H 2.204431 1.095528 3.558931 3.448492 2.868330 17 C 3.331236 2.705048 3.312311 3.790001 4.405338 18 H 3.794108 2.775711 3.866002 4.426152 4.763639 19 C 3.583087 3.277504 2.666101 3.441951 4.701665 20 H 4.242115 3.832884 2.681879 3.818784 5.315547 21 C 3.666610 3.909145 3.069725 3.388266 4.737329 22 C 3.255406 3.099302 3.992767 3.970346 4.244543 23 O 3.492424 3.819228 3.867579 3.751263 4.480979 24 O 4.375153 4.863913 3.474302 3.735151 5.351270 25 O 3.691946 3.550631 4.985566 4.730625 4.478117 6 7 8 9 10 6 H 0.000000 7 H 2.989698 0.000000 8 H 2.353957 1.823539 0.000000 9 C 3.410002 3.134646 3.927771 0.000000 10 H 4.235238 4.243658 4.945674 1.118102 0.000000 11 H 3.872247 3.003615 4.254592 1.125298 1.819328 12 C 3.868528 2.794111 3.442973 1.585369 2.216781 13 H 4.615574 3.858241 4.244325 2.233733 2.352109 14 H 4.625073 2.819493 3.926977 2.148210 2.750204 15 H 3.756411 2.948672 2.421730 3.462736 4.155839 16 H 2.414070 4.104696 4.142198 2.213118 2.438937 17 C 3.188865 4.807096 4.131256 3.342764 3.429408 18 H 3.817206 5.325300 4.956805 3.190750 2.930832 19 C 3.542697 4.490716 3.634871 3.629124 3.890742 20 H 4.410696 4.745432 4.105338 3.779338 3.932888 21 C 3.287339 4.496279 3.104299 4.571071 5.070871 22 C 2.622186 5.023277 4.019213 4.197138 4.484728 23 O 2.738323 4.850302 3.423441 4.853685 5.348593 24 O 4.004721 4.746254 3.157870 5.435745 6.034897 25 O 2.897633 5.692626 4.770967 4.815426 5.051062 11 12 13 14 15 11 H 0.000000 12 C 2.158099 0.000000 13 H 2.978212 1.119990 0.000000 14 H 2.149267 1.124909 1.812781 0.000000 15 H 4.120025 2.220169 2.447191 2.878967 0.000000 16 H 2.961000 3.357396 3.779108 4.223559 4.287947 17 C 4.426464 3.493027 3.383983 4.614534 3.410134 18 H 4.278865 3.632496 3.389938 4.702412 4.109425 19 C 4.676756 3.155550 2.941159 4.239873 2.370644 20 H 4.796701 2.952354 2.421213 3.934987 2.185656 21 C 5.493121 4.063623 4.115958 5.059395 2.596747 22 C 5.142660 4.508293 4.654728 5.587944 4.103352 23 O 5.737555 4.782085 4.986496 5.806652 3.711478 24 O 6.261037 4.678610 4.759652 5.535286 2.742334 25 O 5.655310 5.420871 5.650029 6.457607 5.223253 16 17 18 19 20 16 H 0.000000 17 C 2.366536 0.000000 18 H 2.218580 1.089362 0.000000 19 C 3.352412 1.358531 2.218768 0.000000 20 H 4.045571 2.217004 2.747157 1.089592 0.000000 21 C 4.031707 2.305460 3.376935 1.492356 2.271752 22 C 2.619064 1.492216 2.269237 2.305638 3.376033 23 O 3.678035 2.354806 3.382943 2.354927 3.383737 24 O 5.130351 3.509388 4.565459 2.505894 2.939601 25 O 2.826232 2.505938 2.935688 3.509735 4.564235 21 22 23 24 25 21 C 0.000000 22 C 2.273537 0.000000 23 O 1.410036 1.410188 0.000000 24 O 1.218631 3.404226 2.239635 0.000000 25 O 3.404337 1.218728 2.239850 4.444163 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093087 0.728474 1.454290 2 6 0 1.358171 1.371250 0.189137 3 6 0 1.470100 -1.307887 0.051402 4 6 0 1.389675 -0.825755 1.407432 5 1 0 1.775297 1.109085 2.263009 6 1 0 0.036270 0.909676 1.787039 7 1 0 2.383750 -0.936742 1.922594 8 1 0 0.612582 -1.361720 2.010062 9 6 0 2.459090 0.905367 -0.612552 10 1 0 2.525560 1.424678 -1.600505 11 1 0 3.432428 1.053504 -0.067608 12 6 0 2.383571 -0.659113 -0.857690 13 1 0 2.121936 -0.869543 -1.926168 14 1 0 3.441260 -1.003590 -0.690210 15 1 0 0.823384 -2.128232 -0.277468 16 1 0 0.686570 2.156314 -0.175291 17 6 0 -0.809459 0.692730 -1.279969 18 1 0 -0.381446 1.415743 -1.973343 19 6 0 -0.742228 -0.664099 -1.289953 20 1 0 -0.254188 -1.328309 -2.002592 21 6 0 -1.588569 -1.172107 -0.170684 22 6 0 -1.709195 1.098206 -0.160696 23 8 0 -2.167110 -0.067453 0.487519 24 8 0 -1.859610 -2.275242 0.270554 25 8 0 -2.101888 2.162287 0.285199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1598446 0.7307346 0.5972173 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.7536040785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003298 -0.002189 -0.001905 Ang= -0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.654961302166E-02 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078685 0.000237532 -0.000300392 2 6 -0.000074281 0.000044021 -0.000777797 3 6 0.000782866 -0.000073881 -0.000045263 4 6 -0.000146894 -0.000292623 0.000227799 5 1 -0.000091474 0.000133681 0.000435265 6 1 0.000325457 -0.000004542 0.000161253 7 1 0.000220841 0.000088808 -0.000346551 8 1 -0.000192723 -0.000419013 0.000636898 9 6 0.000101760 0.000096178 -0.000088083 10 1 -0.000099794 0.000057938 -0.000117162 11 1 -0.000109411 -0.000108253 0.000152926 12 6 -0.000369483 0.000125052 -0.000148784 13 1 0.000085388 0.000104122 0.000229120 14 1 0.000192243 -0.000017272 -0.000116766 15 1 -0.000304218 -0.000225533 0.000206829 16 1 0.000042621 -0.000066069 0.000042191 17 6 0.000201580 -0.000534748 0.000265514 18 1 0.000014586 0.000069771 0.000102149 19 6 -0.000296602 0.000512909 -0.000160221 20 1 0.000054727 0.000054260 0.000044608 21 6 -0.000137429 0.000361780 -0.000077028 22 6 0.000232109 -0.000137423 0.000097726 23 8 -0.000013757 -0.000318824 -0.000104286 24 8 -0.000299955 0.000329804 -0.000297125 25 8 -0.000039472 -0.000017675 -0.000022820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782866 RMS 0.000250768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000776227 RMS 0.000174095 Search for a saddle point. Step number 48 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00959 0.00106 0.00264 0.00543 0.00852 Eigenvalues --- 0.01111 0.01397 0.01729 0.02056 0.02366 Eigenvalues --- 0.02572 0.03023 0.03199 0.03353 0.03630 Eigenvalues --- 0.03715 0.03790 0.04035 0.04180 0.04484 Eigenvalues --- 0.04774 0.05146 0.05255 0.05681 0.06004 Eigenvalues --- 0.06224 0.06415 0.06766 0.06978 0.07480 Eigenvalues --- 0.07578 0.08678 0.08939 0.09636 0.10133 Eigenvalues --- 0.11502 0.12700 0.13131 0.14350 0.17014 Eigenvalues --- 0.17878 0.22456 0.26421 0.27287 0.28715 Eigenvalues --- 0.31520 0.31653 0.31856 0.31970 0.33274 Eigenvalues --- 0.33706 0.34795 0.35094 0.35389 0.35493 Eigenvalues --- 0.36110 0.37776 0.38753 0.38950 0.41618 Eigenvalues --- 0.43620 0.46386 0.47286 0.54246 0.59027 Eigenvalues --- 0.67702 1.10000 1.20089 1.35300 Eigenvectors required to have negative eigenvalues: R11 R7 D23 D24 D5 1 -0.50352 -0.47432 -0.19186 -0.18686 0.16754 D41 A12 D22 D40 D42 1 -0.16484 0.16260 -0.15619 -0.15414 -0.14338 RFO step: Lambda0=7.785844453D-07 Lambda=-2.24638029D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00678492 RMS(Int)= 0.00002651 Iteration 2 RMS(Cart)= 0.00003206 RMS(Int)= 0.00000639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72805 -0.00026 0.00000 -0.00072 -0.00071 2.72734 R2 2.99138 -0.00038 0.00000 -0.00100 -0.00099 2.99038 R3 2.12483 -0.00001 0.00000 -0.00003 -0.00003 2.12480 R4 2.12156 -0.00020 0.00000 -0.00082 -0.00082 2.12074 R5 2.72001 0.00005 0.00000 0.00028 0.00028 2.72029 R6 2.07025 0.00001 0.00000 0.00008 0.00008 2.07033 R7 5.11180 -0.00020 0.00000 0.00593 0.00593 5.11773 R8 2.72392 -0.00004 0.00000 -0.00127 -0.00128 2.72264 R9 2.72657 -0.00024 0.00000 -0.00075 -0.00075 2.72582 R10 2.06954 -0.00011 0.00000 0.00004 0.00004 2.06958 R11 5.03820 0.00049 0.00000 0.00656 0.00656 5.04476 R12 2.12617 -0.00002 0.00000 -0.00002 -0.00002 2.12615 R13 2.11641 -0.00078 0.00000 -0.00091 -0.00091 2.11549 R14 2.11291 0.00000 0.00000 0.00016 0.00016 2.11306 R15 2.12651 0.00001 0.00000 0.00002 0.00002 2.12652 R16 2.99591 -0.00012 0.00000 0.00018 0.00018 2.99609 R17 2.11647 -0.00002 0.00000 -0.00017 -0.00017 2.11631 R18 2.12577 0.00001 0.00000 0.00007 0.00007 2.12584 R19 2.05860 0.00002 0.00000 0.00007 0.00007 2.05866 R20 2.56725 0.00065 0.00000 0.00064 0.00065 2.56790 R21 2.81988 0.00006 0.00000 0.00007 0.00007 2.81995 R22 2.05903 0.00004 0.00000 0.00009 0.00009 2.05912 R23 2.82014 0.00027 0.00000 0.00049 0.00049 2.82063 R24 2.66458 0.00037 0.00000 0.00090 0.00090 2.66548 R25 2.30288 0.00033 0.00000 -0.00010 -0.00010 2.30278 R26 2.66487 0.00007 0.00000 -0.00016 -0.00017 2.66470 R27 2.30306 0.00002 0.00000 0.00003 0.00003 2.30309 A1 1.95716 -0.00007 0.00000 -0.00074 -0.00077 1.95639 A2 1.94786 -0.00007 0.00000 -0.00044 -0.00043 1.94743 A3 1.93985 0.00011 0.00000 0.00084 0.00085 1.94070 A4 1.81313 0.00000 0.00000 0.00013 0.00014 1.81326 A5 1.92156 -0.00002 0.00000 -0.00140 -0.00139 1.92017 A6 1.87898 0.00004 0.00000 0.00162 0.00162 1.88060 A7 2.07653 -0.00015 0.00000 0.00055 0.00055 2.07708 A8 2.09212 0.00023 0.00000 -0.00029 -0.00029 2.09183 A9 1.78967 0.00039 0.00000 -0.00182 -0.00182 1.78785 A10 2.11246 -0.00008 0.00000 -0.00030 -0.00029 2.11216 A11 1.80208 -0.00025 0.00000 0.00221 0.00222 1.80430 A12 1.05623 -0.00001 0.00000 -0.00124 -0.00123 1.05500 A13 2.06879 -0.00011 0.00000 0.00409 0.00409 2.07288 A14 2.09451 0.00033 0.00000 0.00135 0.00133 2.09584 A15 1.92436 0.00024 0.00000 -0.00620 -0.00620 1.91815 A16 2.11938 -0.00022 0.00000 -0.00562 -0.00561 2.11377 A17 1.67074 -0.00007 0.00000 0.00336 0.00338 1.67411 A18 1.09255 -0.00016 0.00000 -0.00482 -0.00481 1.08775 A19 1.94627 0.00021 0.00000 0.00268 0.00265 1.94892 A20 1.82228 0.00002 0.00000 -0.00037 -0.00036 1.82192 A21 1.90069 -0.00024 0.00000 -0.00079 -0.00078 1.89991 A22 1.92672 0.00001 0.00000 0.00108 0.00109 1.92780 A23 1.96584 0.00007 0.00000 -0.00246 -0.00245 1.96339 A24 1.89596 -0.00007 0.00000 -0.00005 -0.00005 1.89591 A25 1.96848 -0.00001 0.00000 -0.00053 -0.00053 1.96795 A26 1.92756 -0.00006 0.00000 0.00004 0.00004 1.92759 A27 1.94883 0.00016 0.00000 0.00154 0.00153 1.95036 A28 1.89160 0.00001 0.00000 -0.00055 -0.00055 1.89106 A29 1.90133 -0.00008 0.00000 -0.00084 -0.00083 1.90049 A30 1.81934 -0.00002 0.00000 0.00035 0.00035 1.81969 A31 1.95677 -0.00014 0.00000 -0.00158 -0.00159 1.95518 A32 1.94842 0.00007 0.00000 0.00092 0.00092 1.94934 A33 1.94311 -0.00002 0.00000 -0.00018 -0.00017 1.94294 A34 1.92202 0.00010 0.00000 0.00032 0.00033 1.92235 A35 1.80738 0.00002 0.00000 0.00075 0.00075 1.80813 A36 1.87984 -0.00003 0.00000 -0.00022 -0.00022 1.87962 A37 1.43473 -0.00025 0.00000 0.00089 0.00089 1.43563 A38 1.78734 0.00022 0.00000 0.00057 0.00056 1.78790 A39 1.57844 0.00012 0.00000 -0.00221 -0.00222 1.57622 A40 2.26367 0.00004 0.00000 -0.00055 -0.00055 2.26312 A41 2.13409 0.00000 0.00000 0.00051 0.00051 2.13460 A42 1.88256 -0.00004 0.00000 0.00008 0.00008 1.88264 A43 1.85307 -0.00041 0.00000 -0.00149 -0.00150 1.85156 A44 1.37982 0.00006 0.00000 0.00394 0.00395 1.38377 A45 1.58185 0.00051 0.00000 -0.00569 -0.00569 1.57617 A46 2.25985 0.00006 0.00000 -0.00039 -0.00039 2.25945 A47 1.88221 -0.00001 0.00000 0.00013 0.00012 1.88233 A48 2.13772 -0.00006 0.00000 0.00048 0.00049 2.13821 A49 1.89242 -0.00015 0.00000 -0.00060 -0.00059 1.89183 A50 2.35440 0.00002 0.00000 0.00081 0.00081 2.35521 A51 2.03633 0.00012 0.00000 -0.00021 -0.00022 2.03611 A52 1.89227 0.00004 0.00000 -0.00010 -0.00010 1.89217 A53 2.35457 -0.00003 0.00000 -0.00001 -0.00001 2.35456 A54 2.03633 -0.00002 0.00000 0.00011 0.00011 2.03644 A55 1.87525 0.00016 0.00000 0.00050 0.00049 1.87574 D1 -0.61866 -0.00005 0.00000 -0.00669 -0.00669 -0.62535 D2 2.45443 0.00005 0.00000 -0.00733 -0.00733 2.44710 D3 1.35451 -0.00015 0.00000 -0.00495 -0.00495 1.34956 D4 1.40744 -0.00014 0.00000 -0.00729 -0.00729 1.40015 D5 -1.80265 -0.00004 0.00000 -0.00793 -0.00793 -1.81058 D6 -2.90257 -0.00024 0.00000 -0.00555 -0.00555 -2.90812 D7 -2.77792 -0.00006 0.00000 -0.00495 -0.00494 -2.78286 D8 0.29517 0.00004 0.00000 -0.00559 -0.00558 0.28959 D9 -0.80474 -0.00016 0.00000 -0.00321 -0.00320 -0.80795 D10 -0.29731 0.00004 0.00000 0.01221 0.01221 -0.28509 D11 1.78326 0.00017 0.00000 0.01466 0.01466 1.79792 D12 -2.47730 -0.00001 0.00000 0.01407 0.01407 -2.46323 D13 -2.40331 0.00016 0.00000 0.01305 0.01305 -2.39026 D14 -0.32274 0.00029 0.00000 0.01550 0.01550 -0.30724 D15 1.69988 0.00011 0.00000 0.01491 0.01491 1.71479 D16 1.87216 0.00012 0.00000 0.01173 0.01173 1.88388 D17 -2.33046 0.00025 0.00000 0.01418 0.01418 -2.31628 D18 -0.30784 0.00007 0.00000 0.01359 0.01359 -0.29425 D19 3.06962 0.00008 0.00000 -0.00143 -0.00144 3.06819 D20 -1.09408 0.00004 0.00000 -0.00248 -0.00248 -1.09656 D21 0.92175 0.00007 0.00000 -0.00110 -0.00110 0.92064 D22 -0.00265 -0.00002 0.00000 -0.00079 -0.00079 -0.00343 D23 2.11684 -0.00007 0.00000 -0.00183 -0.00183 2.11501 D24 -2.15052 -0.00003 0.00000 -0.00046 -0.00046 -2.15098 D25 1.10318 -0.00017 0.00000 -0.00099 -0.00099 1.10219 D26 -3.06052 -0.00021 0.00000 -0.00204 -0.00203 -3.06255 D27 -1.04469 -0.00017 0.00000 -0.00066 -0.00066 -1.04535 D28 2.98260 0.00015 0.00000 -0.00630 -0.00629 2.97630 D29 -1.04823 0.00015 0.00000 -0.00671 -0.00670 -1.05493 D30 0.84383 0.00015 0.00000 -0.00710 -0.00709 0.83674 D31 -1.13269 0.00005 0.00000 -0.00553 -0.00553 -1.13822 D32 1.11967 0.00005 0.00000 -0.00594 -0.00594 1.11373 D33 3.01172 0.00005 0.00000 -0.00633 -0.00632 3.00540 D34 0.93342 0.00009 0.00000 -0.00696 -0.00697 0.92646 D35 -3.09740 0.00008 0.00000 -0.00737 -0.00737 -3.10478 D36 -1.20535 0.00009 0.00000 -0.00776 -0.00776 -1.21311 D37 0.94405 0.00012 0.00000 -0.00894 -0.00895 0.93510 D38 -1.07333 -0.00004 0.00000 -0.01077 -0.01077 -1.08411 D39 3.08719 0.00001 0.00000 -0.00978 -0.00979 3.07740 D40 -2.16393 0.00011 0.00000 -0.00289 -0.00288 -2.16682 D41 2.10187 -0.00004 0.00000 -0.00472 -0.00471 2.09716 D42 -0.02079 0.00000 0.00000 -0.00373 -0.00372 -0.02451 D43 -0.95429 0.00011 0.00000 -0.01124 -0.01124 -0.96553 D44 -2.97167 -0.00005 0.00000 -0.01307 -0.01307 -2.98474 D45 1.18885 -0.00001 0.00000 -0.01208 -0.01208 1.17677 D46 -0.64028 -0.00004 0.00000 0.00129 0.00129 -0.63899 D47 -2.80631 -0.00012 0.00000 0.00136 0.00136 -2.80495 D48 1.37534 -0.00012 0.00000 0.00112 0.00112 1.37646 D49 2.46721 -0.00002 0.00000 -0.00470 -0.00470 2.46250 D50 0.30117 -0.00010 0.00000 -0.00464 -0.00463 0.29654 D51 -1.80036 -0.00010 0.00000 -0.00487 -0.00487 -1.80523 D52 1.39796 0.00016 0.00000 -0.00236 -0.00235 1.39561 D53 -0.76807 0.00008 0.00000 -0.00229 -0.00228 -0.77036 D54 -2.86961 0.00008 0.00000 -0.00253 -0.00252 -2.87213 D55 1.06039 -0.00020 0.00000 -0.00123 -0.00125 1.05914 D56 -2.98556 -0.00012 0.00000 -0.00076 -0.00078 -2.98633 D57 -0.83852 -0.00030 0.00000 0.00057 0.00054 -0.83798 D58 -1.09124 -0.00013 0.00000 -0.00530 -0.00530 -1.09654 D59 1.14600 -0.00004 0.00000 -0.00482 -0.00482 1.14117 D60 -2.99015 -0.00023 0.00000 -0.00350 -0.00351 -2.99366 D61 3.05268 0.00005 0.00000 0.00198 0.00199 3.05467 D62 -0.99327 0.00013 0.00000 0.00245 0.00247 -0.99080 D63 1.15377 -0.00005 0.00000 0.00378 0.00378 1.15756 D64 -0.27535 0.00005 0.00000 0.00395 0.00395 -0.27140 D65 1.90532 0.00012 0.00000 0.00424 0.00424 1.90956 D66 -2.37192 0.00014 0.00000 0.00452 0.00452 -2.36740 D67 -2.46097 0.00002 0.00000 0.00417 0.00417 -2.45680 D68 -0.28030 0.00009 0.00000 0.00445 0.00445 -0.27585 D69 1.72564 0.00011 0.00000 0.00473 0.00473 1.73038 D70 1.80579 0.00006 0.00000 0.00499 0.00499 1.81078 D71 -2.29673 0.00012 0.00000 0.00528 0.00528 -2.29145 D72 -0.29078 0.00014 0.00000 0.00556 0.00556 -0.28523 D73 -0.03386 -0.00007 0.00000 0.00451 0.00450 -0.02936 D74 -1.58749 0.00017 0.00000 0.00061 0.00061 -1.58689 D75 1.64258 0.00034 0.00000 -0.00224 -0.00225 1.64033 D76 1.53906 -0.00021 0.00000 0.00602 0.00602 1.54508 D77 -0.01457 0.00003 0.00000 0.00213 0.00213 -0.01244 D78 -3.06769 0.00020 0.00000 -0.00072 -0.00072 -3.06841 D79 -1.68386 -0.00027 0.00000 0.00668 0.00668 -1.67718 D80 3.04569 -0.00003 0.00000 0.00279 0.00279 3.04848 D81 -0.00742 0.00015 0.00000 -0.00007 -0.00007 -0.00749 D82 -1.79993 -0.00040 0.00000 0.00068 0.00068 -1.79924 D83 1.33580 -0.00017 0.00000 0.00167 0.00168 1.33748 D84 3.06871 -0.00018 0.00000 0.00109 0.00109 3.06979 D85 -0.07875 0.00005 0.00000 0.00208 0.00208 -0.07667 D86 0.00111 -0.00013 0.00000 0.00055 0.00054 0.00165 D87 3.13684 0.00010 0.00000 0.00154 0.00154 3.13838 D88 1.88289 -0.00038 0.00000 -0.00394 -0.00394 1.87895 D89 -1.24904 -0.00043 0.00000 -0.00373 -0.00373 -1.25277 D90 0.01140 -0.00012 0.00000 -0.00044 -0.00044 0.01096 D91 -3.12053 -0.00017 0.00000 -0.00023 -0.00023 -3.12076 D92 -3.04925 0.00003 0.00000 -0.00300 -0.00300 -3.05225 D93 0.10200 -0.00002 0.00000 -0.00279 -0.00279 0.09921 D94 -0.01050 0.00003 0.00000 0.00077 0.00077 -0.00974 D95 3.12343 0.00007 0.00000 0.00061 0.00061 3.12404 D96 0.00606 0.00006 0.00000 -0.00081 -0.00081 0.00525 D97 -3.13089 -0.00013 0.00000 -0.00160 -0.00160 -3.13248 Item Value Threshold Converged? Maximum Force 0.000776 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.037064 0.001800 NO RMS Displacement 0.006788 0.001200 NO Predicted change in Energy=-1.088859D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579408 -0.772714 -0.777869 2 6 0 1.522734 -1.304729 0.048782 3 6 0 1.556607 1.378621 -0.010460 4 6 0 2.722131 0.795853 -0.625050 5 1 0 3.585627 -1.166877 -0.467341 6 1 0 2.424833 -1.041112 -1.856532 7 1 0 3.623700 0.931644 0.034201 8 1 0 2.943447 1.238560 -1.629165 9 6 0 1.287538 -0.720189 1.343078 10 1 0 0.400338 -1.160739 1.861854 11 1 0 2.187796 -0.854930 2.004666 12 6 0 1.101076 0.851672 1.252653 13 1 0 0.034223 1.125733 1.454881 14 1 0 1.721835 1.241183 2.106140 15 1 0 1.011237 2.180969 -0.518611 16 1 0 0.873383 -2.097258 -0.339189 17 6 0 -0.700363 -0.644986 -1.350093 18 1 0 -1.176142 -1.294173 -0.615944 19 6 0 -0.628504 0.711361 -1.391280 20 1 0 -1.041190 1.447900 -0.702430 21 6 0 0.049151 1.095156 -2.664617 22 6 0 -0.080780 -1.174473 -2.600127 23 8 0 0.359528 -0.082535 -3.376129 24 8 0 0.377727 2.148753 -3.181241 25 8 0 0.115424 -2.286352 -3.059000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443244 0.000000 3 C 2.502654 2.684218 0.000000 4 C 1.582442 2.510986 1.440759 0.000000 5 H 1.124397 2.130943 3.287130 2.150070 0.000000 6 H 1.122250 2.124499 3.164949 2.231450 1.814693 7 H 2.157507 3.068491 2.115339 1.125112 2.157958 8 H 2.214148 3.361883 2.136153 1.119471 2.747427 9 C 2.483969 1.439516 2.511865 2.868792 2.959453 10 H 3.444858 2.137226 3.360188 3.924751 3.946043 11 H 2.811160 2.114263 3.073740 3.150556 2.856933 12 C 2.991173 2.505427 1.442442 2.481271 3.633994 13 H 3.881654 3.178038 2.128105 3.414643 4.643648 14 H 3.620596 3.279334 2.127483 2.942501 3.986888 15 H 3.354193 3.568425 1.095174 2.203868 4.223527 16 H 2.203946 1.095573 3.557610 3.445240 2.870244 17 C 3.331765 2.708187 3.314139 3.783540 4.406965 18 H 3.795036 2.779551 3.870188 4.423215 4.765788 19 C 3.587402 3.281193 2.669571 3.438169 4.705353 20 H 4.248005 3.836013 2.689269 3.820175 5.319752 21 C 3.667554 3.910681 3.065505 3.375535 4.738298 22 C 3.249406 3.099185 3.988195 3.954672 4.241624 23 O 3.486426 3.817960 3.859495 3.731205 4.477115 24 O 4.377050 4.865247 3.469397 3.722994 5.352501 25 O 3.683189 3.549988 4.980224 4.713706 4.473503 6 7 8 9 10 6 H 0.000000 7 H 2.983943 0.000000 8 H 2.348949 1.823109 0.000000 9 C 3.410855 3.146325 3.925935 0.000000 10 H 4.235479 4.255402 4.940774 1.118184 0.000000 11 H 3.872944 3.022648 4.261271 1.125308 1.819043 12 C 3.873240 2.802615 3.442222 1.585462 2.216293 13 H 4.623385 3.865274 4.241186 2.233993 2.351089 14 H 4.626644 2.829459 3.929993 2.148920 2.752318 15 H 3.764317 2.948114 2.419690 3.458171 4.148110 16 H 2.413456 4.108273 4.132419 2.213112 2.438325 17 C 3.190650 4.806199 4.111324 3.348220 3.434261 18 H 3.817082 5.330613 4.940888 3.199523 2.939826 19 C 3.551125 4.490185 3.618476 3.632804 3.891806 20 H 4.420457 4.750825 4.096339 3.782550 3.931737 21 C 3.295528 4.481936 3.077284 4.570634 5.069648 22 C 2.617024 5.009849 3.988916 4.198516 4.487866 23 O 2.737431 4.828429 3.387302 4.851672 5.347958 24 O 4.015063 4.728293 3.133738 5.433972 6.032086 25 O 2.886161 5.677269 4.739953 4.817158 5.055986 11 12 13 14 15 11 H 0.000000 12 C 2.158465 0.000000 13 H 2.977106 1.119902 0.000000 14 H 2.149675 1.124944 1.812594 0.000000 15 H 4.119210 2.216411 2.441875 2.877058 0.000000 16 H 2.960526 3.358868 3.782929 4.224297 4.284206 17 C 4.431698 3.501351 3.397491 4.622794 3.406899 18 H 4.286795 3.644452 3.407235 4.715511 4.107398 19 C 4.681587 3.162518 2.951533 4.246969 2.368555 20 H 4.801847 2.960936 2.431933 3.945263 2.187152 21 C 5.493526 4.063353 4.119639 5.057599 2.590355 22 C 5.143216 4.510651 4.663397 5.588718 4.096853 23 O 5.735164 4.779985 4.990430 5.802015 3.703185 24 O 6.260358 4.676011 4.760063 5.530525 2.737147 25 O 5.655476 5.423012 5.658979 6.457765 5.216610 16 17 18 19 20 16 H 0.000000 17 C 2.368059 0.000000 18 H 2.218580 1.089397 0.000000 19 C 3.354237 1.358874 2.218833 0.000000 20 H 4.045452 2.217161 2.746755 1.089639 0.000000 21 C 4.034660 2.306043 3.377469 1.492616 2.272322 22 C 2.621794 1.492255 2.269610 2.306011 3.376460 23 O 3.680511 2.354685 3.383042 2.355017 3.384214 24 O 5.133376 3.510037 4.566071 2.506503 2.940923 25 O 2.829776 2.505984 2.936169 3.510129 4.564627 21 22 23 24 25 21 C 0.000000 22 C 2.274260 0.000000 23 O 1.410510 1.410099 0.000000 24 O 1.218577 3.404667 2.239856 0.000000 25 O 3.405073 1.218743 2.239859 4.444536 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091239 0.737599 1.450798 2 6 0 1.361961 1.371257 0.182673 3 6 0 1.466284 -1.308067 0.058724 4 6 0 1.373813 -0.818894 1.410739 5 1 0 1.777629 1.115927 2.257027 6 1 0 0.036183 0.928080 1.782486 7 1 0 2.359421 -0.937828 1.940182 8 1 0 0.583601 -1.345463 2.003620 9 6 0 2.463561 0.897154 -0.613513 10 1 0 2.532721 1.409611 -1.604947 11 1 0 3.436256 1.047987 -0.068141 12 6 0 2.386802 -0.668789 -0.849356 13 1 0 2.131821 -0.885792 -1.918035 14 1 0 3.442480 -1.014932 -0.672647 15 1 0 0.818517 -2.125758 -0.274724 16 1 0 0.693443 2.155758 -0.188702 17 6 0 -0.810212 0.691004 -1.284704 18 1 0 -0.383019 1.412236 -1.980489 19 6 0 -0.744428 -0.666251 -1.293102 20 1 0 -0.257316 -1.331528 -2.005452 21 6 0 -1.587640 -1.172124 -0.170165 22 6 0 -1.705831 1.099051 -0.163014 23 8 0 -2.162223 -0.065170 0.488656 24 8 0 -1.858984 -2.273989 0.273902 25 8 0 -2.096922 2.164166 0.281860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1594664 0.7316879 0.5978700 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.8300613982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001708 0.000656 0.000725 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.656221987100E-02 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148137 0.000130370 0.000033467 2 6 -0.000269473 -0.000038268 -0.000507388 3 6 -0.000041025 0.000238925 0.000051814 4 6 0.000269481 0.000095078 0.000390517 5 1 -0.000072045 0.000075395 0.000347238 6 1 0.000353080 -0.000199613 -0.000056962 7 1 0.000186913 0.000131989 -0.000270356 8 1 0.000039559 -0.000180862 0.000241624 9 6 -0.000026896 -0.000146147 0.000023954 10 1 -0.000084222 0.000022135 -0.000128123 11 1 -0.000089084 -0.000045884 0.000105244 12 6 0.000191504 -0.000285901 -0.000047795 13 1 0.000058543 0.000119142 0.000169418 14 1 0.000171568 -0.000103045 -0.000082109 15 1 -0.000093807 -0.000043342 -0.000063289 16 1 -0.000006990 -0.000011303 0.000071214 17 6 0.000169847 0.000102389 0.000179433 18 1 0.000051344 0.000059806 0.000065338 19 6 -0.000225082 -0.000052047 -0.000306088 20 1 0.000071498 0.000044711 -0.000018780 21 6 -0.000207761 -0.000198785 -0.000016469 22 6 0.000105380 0.000006291 0.000119023 23 8 -0.000069413 -0.000036391 -0.000048891 24 8 -0.000325235 0.000294049 -0.000259538 25 8 -0.000009548 0.000021308 0.000007500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507388 RMS 0.000167315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618478 RMS 0.000152201 Search for a saddle point. Step number 49 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00930 0.00023 0.00265 0.00517 0.00858 Eigenvalues --- 0.01094 0.01403 0.01712 0.02064 0.02367 Eigenvalues --- 0.02577 0.03027 0.03200 0.03353 0.03631 Eigenvalues --- 0.03719 0.03790 0.04041 0.04180 0.04492 Eigenvalues --- 0.04775 0.05159 0.05259 0.05685 0.06005 Eigenvalues --- 0.06220 0.06420 0.06767 0.06979 0.07478 Eigenvalues --- 0.07577 0.08677 0.08941 0.09627 0.10135 Eigenvalues --- 0.11521 0.12697 0.13140 0.14404 0.17012 Eigenvalues --- 0.17875 0.22447 0.26420 0.27231 0.28722 Eigenvalues --- 0.31524 0.31653 0.31854 0.31971 0.33266 Eigenvalues --- 0.33707 0.34796 0.35096 0.35389 0.35500 Eigenvalues --- 0.36113 0.37776 0.38743 0.38951 0.41529 Eigenvalues --- 0.43610 0.46403 0.47296 0.54046 0.59036 Eigenvalues --- 0.67688 1.09711 1.20061 1.34548 Eigenvectors required to have negative eigenvalues: R11 R7 D23 D24 D5 1 -0.50162 -0.47718 -0.19248 -0.18633 0.16877 A12 D41 D22 D40 D2 1 0.16305 -0.16239 -0.15635 -0.15067 0.14342 RFO step: Lambda0=2.283745193D-08 Lambda=-4.14420875D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04027495 RMS(Int)= 0.00073017 Iteration 2 RMS(Cart)= 0.00095768 RMS(Int)= 0.00016993 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00016993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72734 -0.00003 0.00000 -0.00096 -0.00089 2.72644 R2 2.99038 0.00014 0.00000 0.00666 0.00668 2.99706 R3 2.12480 0.00000 0.00000 -0.00010 -0.00010 2.12471 R4 2.12074 0.00005 0.00000 0.00141 0.00141 2.12216 R5 2.72029 -0.00012 0.00000 -0.00051 -0.00056 2.71973 R6 2.07033 -0.00001 0.00000 -0.00040 -0.00040 2.06994 R7 5.11773 -0.00006 0.00000 0.02991 0.03003 5.14776 R8 2.72264 0.00027 0.00000 0.00086 0.00080 2.72345 R9 2.72582 0.00000 0.00000 -0.00004 -0.00006 2.72576 R10 2.06958 0.00004 0.00000 0.00092 0.00092 2.07050 R11 5.04476 0.00062 0.00000 -0.00716 -0.00723 5.03752 R12 2.12615 0.00001 0.00000 -0.00066 -0.00066 2.12550 R13 2.11549 -0.00028 0.00000 0.00374 0.00374 2.11924 R14 2.11306 0.00000 0.00000 -0.00007 -0.00007 2.11299 R15 2.12652 0.00000 0.00000 0.00011 0.00011 2.12663 R16 2.99609 -0.00017 0.00000 -0.00176 -0.00188 2.99421 R17 2.11631 0.00000 0.00000 0.00062 0.00062 2.11693 R18 2.12584 0.00000 0.00000 0.00000 0.00000 2.12583 R19 2.05866 -0.00001 0.00000 -0.00004 -0.00004 2.05862 R20 2.56790 0.00008 0.00000 -0.00226 -0.00211 2.56579 R21 2.81995 -0.00003 0.00000 -0.00059 -0.00059 2.81937 R22 2.05912 -0.00001 0.00000 -0.00016 -0.00016 2.05896 R23 2.82063 0.00001 0.00000 -0.00013 -0.00009 2.82054 R24 2.66548 -0.00002 0.00000 -0.00195 -0.00199 2.66349 R25 2.30278 0.00028 0.00000 0.00026 0.00026 2.30304 R26 2.66470 -0.00002 0.00000 0.00015 0.00009 2.66479 R27 2.30309 -0.00002 0.00000 -0.00008 -0.00008 2.30301 A1 1.95639 0.00007 0.00000 0.00325 0.00257 1.95896 A2 1.94743 -0.00015 0.00000 -0.00344 -0.00325 1.94418 A3 1.94070 0.00008 0.00000 0.00290 0.00308 1.94378 A4 1.81326 0.00004 0.00000 0.00047 0.00075 1.81401 A5 1.92017 -0.00005 0.00000 -0.00424 -0.00409 1.91608 A6 1.88060 0.00000 0.00000 0.00071 0.00061 1.88120 A7 2.07708 -0.00013 0.00000 -0.00119 -0.00119 2.07589 A8 2.09183 0.00024 0.00000 0.00361 0.00346 2.09529 A9 1.78785 0.00037 0.00000 -0.01820 -0.01834 1.76951 A10 2.11216 -0.00010 0.00000 -0.00286 -0.00274 2.10943 A11 1.80430 -0.00020 0.00000 0.02257 0.02256 1.82685 A12 1.05500 0.00000 0.00000 -0.01050 -0.01021 1.04479 A13 2.07288 -0.00025 0.00000 0.00330 0.00348 2.07636 A14 2.09584 0.00024 0.00000 -0.00483 -0.00481 2.09104 A15 1.91815 0.00037 0.00000 -0.02955 -0.02998 1.88817 A16 2.11377 0.00002 0.00000 0.00219 0.00182 2.11559 A17 1.67411 -0.00016 0.00000 0.03595 0.03609 1.71021 A18 1.08775 -0.00004 0.00000 0.00579 0.00609 1.09383 A19 1.94892 -0.00010 0.00000 0.00428 0.00337 1.95229 A20 1.82192 0.00013 0.00000 -0.00123 -0.00091 1.82101 A21 1.89991 -0.00011 0.00000 -0.00024 0.00002 1.89993 A22 1.92780 0.00004 0.00000 0.00131 0.00150 1.92930 A23 1.96339 0.00017 0.00000 -0.00359 -0.00330 1.96010 A24 1.89591 -0.00014 0.00000 -0.00045 -0.00058 1.89533 A25 1.96795 -0.00001 0.00000 -0.00009 0.00006 1.96801 A26 1.92759 -0.00001 0.00000 -0.00095 -0.00084 1.92676 A27 1.95036 0.00003 0.00000 -0.00038 -0.00088 1.94948 A28 1.89106 0.00000 0.00000 -0.00070 -0.00077 1.89029 A29 1.90049 -0.00001 0.00000 0.00243 0.00257 1.90306 A30 1.81969 0.00000 0.00000 -0.00031 -0.00013 1.81955 A31 1.95518 0.00013 0.00000 0.00765 0.00725 1.96243 A32 1.94934 -0.00005 0.00000 -0.00442 -0.00429 1.94505 A33 1.94294 -0.00002 0.00000 -0.00052 -0.00043 1.94251 A34 1.92235 -0.00005 0.00000 -0.00270 -0.00262 1.91973 A35 1.80813 -0.00003 0.00000 -0.00087 -0.00068 1.80745 A36 1.87962 0.00002 0.00000 0.00090 0.00083 1.88045 A37 1.43563 -0.00034 0.00000 0.00357 0.00378 1.43940 A38 1.78790 0.00029 0.00000 0.00108 0.00081 1.78871 A39 1.57622 0.00018 0.00000 -0.00654 -0.00654 1.56968 A40 2.26312 0.00007 0.00000 0.00118 0.00120 2.26432 A41 2.13460 -0.00001 0.00000 -0.00195 -0.00198 2.13262 A42 1.88264 -0.00006 0.00000 0.00082 0.00083 1.88347 A43 1.85156 -0.00031 0.00000 -0.00037 -0.00086 1.85070 A44 1.38377 0.00002 0.00000 0.01883 0.01895 1.40271 A45 1.57617 0.00050 0.00000 -0.02540 -0.02516 1.55100 A46 2.25945 0.00004 0.00000 0.00080 0.00084 2.26029 A47 1.88233 0.00000 0.00000 -0.00094 -0.00107 1.88126 A48 2.13821 -0.00006 0.00000 0.00039 0.00049 2.13870 A49 1.89183 0.00002 0.00000 0.00130 0.00137 1.89320 A50 2.35521 -0.00008 0.00000 -0.00160 -0.00164 2.35357 A51 2.03611 0.00007 0.00000 0.00033 0.00029 2.03641 A52 1.89217 0.00008 0.00000 -0.00016 -0.00014 1.89204 A53 2.35456 -0.00004 0.00000 0.00039 0.00038 2.35494 A54 2.03644 -0.00004 0.00000 -0.00023 -0.00024 2.03620 A55 1.87574 -0.00003 0.00000 -0.00091 -0.00093 1.87481 D1 -0.62535 -0.00014 0.00000 -0.04549 -0.04553 -0.67089 D2 2.44710 -0.00001 0.00000 -0.05276 -0.05289 2.39420 D3 1.34956 -0.00020 0.00000 -0.03079 -0.03096 1.31860 D4 1.40015 -0.00015 0.00000 -0.04505 -0.04506 1.35510 D5 -1.81058 -0.00001 0.00000 -0.05232 -0.05242 -1.86300 D6 -2.90812 -0.00020 0.00000 -0.03035 -0.03049 -2.93860 D7 -2.78286 -0.00019 0.00000 -0.04450 -0.04439 -2.82725 D8 0.28959 -0.00006 0.00000 -0.05177 -0.05175 0.23784 D9 -0.80795 -0.00025 0.00000 -0.02980 -0.02982 -0.83777 D10 -0.28509 0.00001 0.00000 0.06350 0.06357 -0.22153 D11 1.79792 0.00008 0.00000 0.06654 0.06656 1.86448 D12 -2.46323 -0.00006 0.00000 0.06530 0.06544 -2.39779 D13 -2.39026 0.00013 0.00000 0.06563 0.06566 -2.32460 D14 -0.30724 0.00020 0.00000 0.06867 0.06865 -0.23859 D15 1.71479 0.00006 0.00000 0.06743 0.06753 1.78232 D16 1.88388 0.00013 0.00000 0.06645 0.06638 1.95026 D17 -2.31628 0.00020 0.00000 0.06949 0.06937 -2.24691 D18 -0.29425 0.00006 0.00000 0.06825 0.06825 -0.22600 D19 3.06819 0.00011 0.00000 -0.00685 -0.00697 3.06121 D20 -1.09656 0.00010 0.00000 -0.00848 -0.00852 -1.10508 D21 0.92064 0.00011 0.00000 -0.00969 -0.00973 0.91091 D22 -0.00343 -0.00004 0.00000 0.00025 0.00020 -0.00324 D23 2.11501 -0.00005 0.00000 -0.00139 -0.00135 2.11366 D24 -2.15098 -0.00004 0.00000 -0.00260 -0.00256 -2.15354 D25 1.10219 -0.00015 0.00000 0.00057 0.00065 1.10285 D26 -3.06255 -0.00016 0.00000 -0.00106 -0.00090 -3.06345 D27 -1.04535 -0.00015 0.00000 -0.00227 -0.00211 -1.04746 D28 2.97630 0.00014 0.00000 -0.03972 -0.03951 2.93679 D29 -1.05493 0.00016 0.00000 -0.03789 -0.03761 -1.09254 D30 0.83674 0.00015 0.00000 -0.03849 -0.03823 0.79851 D31 -1.13822 0.00007 0.00000 -0.03933 -0.03941 -1.17764 D32 1.11373 0.00008 0.00000 -0.03750 -0.03751 1.07622 D33 3.00540 0.00008 0.00000 -0.03811 -0.03813 2.96727 D34 0.92646 0.00006 0.00000 -0.05390 -0.05402 0.87244 D35 -3.10478 0.00007 0.00000 -0.05207 -0.05212 3.12629 D36 -1.21311 0.00007 0.00000 -0.05267 -0.05273 -1.26584 D37 0.93510 0.00010 0.00000 -0.03708 -0.03712 0.89798 D38 -1.08411 -0.00003 0.00000 -0.03896 -0.03898 -1.12309 D39 3.07740 0.00001 0.00000 -0.03684 -0.03702 3.04038 D40 -2.16682 0.00001 0.00000 -0.05577 -0.05569 -2.22250 D41 2.09716 -0.00012 0.00000 -0.05765 -0.05755 2.03962 D42 -0.02451 -0.00008 0.00000 -0.05553 -0.05559 -0.08010 D43 -0.96553 0.00018 0.00000 -0.06401 -0.06380 -1.02933 D44 -2.98474 0.00005 0.00000 -0.06589 -0.06566 -3.05040 D45 1.17677 0.00009 0.00000 -0.06377 -0.06370 1.11307 D46 -0.63899 -0.00022 0.00000 -0.01948 -0.01952 -0.65851 D47 -2.80495 -0.00021 0.00000 -0.01835 -0.01827 -2.82322 D48 1.37646 -0.00019 0.00000 -0.01610 -0.01610 1.36036 D49 2.46250 -0.00012 0.00000 -0.00075 -0.00084 2.46166 D50 0.29654 -0.00012 0.00000 0.00037 0.00041 0.29695 D51 -1.80523 -0.00010 0.00000 0.00262 0.00258 -1.80265 D52 1.39561 0.00003 0.00000 -0.02988 -0.03010 1.36551 D53 -0.77036 0.00003 0.00000 -0.02876 -0.02884 -0.79920 D54 -2.87213 0.00005 0.00000 -0.02651 -0.02667 -2.89880 D55 1.05914 -0.00015 0.00000 -0.00656 -0.00697 1.05217 D56 -2.98633 -0.00010 0.00000 -0.00162 -0.00183 -2.98817 D57 -0.83798 -0.00027 0.00000 0.00223 0.00180 -0.83618 D58 -1.09654 0.00008 0.00000 -0.01759 -0.01750 -1.11404 D59 1.14117 0.00013 0.00000 -0.01264 -0.01236 1.12881 D60 -2.99366 -0.00004 0.00000 -0.00880 -0.00873 -3.00238 D61 3.05467 -0.00003 0.00000 0.00102 0.00086 3.05554 D62 -0.99080 0.00002 0.00000 0.00597 0.00600 -0.98480 D63 1.15756 -0.00016 0.00000 0.00982 0.00963 1.16719 D64 -0.27140 0.00009 0.00000 0.03966 0.03969 -0.23171 D65 1.90956 0.00008 0.00000 0.03747 0.03741 1.94697 D66 -2.36740 0.00007 0.00000 0.03687 0.03687 -2.33053 D67 -2.45680 0.00009 0.00000 0.03827 0.03835 -2.41846 D68 -0.27585 0.00008 0.00000 0.03608 0.03607 -0.23977 D69 1.73038 0.00007 0.00000 0.03548 0.03553 1.76591 D70 1.81078 0.00009 0.00000 0.03814 0.03816 1.84893 D71 -2.29145 0.00009 0.00000 0.03595 0.03588 -2.25557 D72 -0.28523 0.00007 0.00000 0.03536 0.03534 -0.24989 D73 -0.02936 -0.00002 0.00000 0.02925 0.02903 -0.00034 D74 -1.58689 0.00020 0.00000 0.00438 0.00436 -1.58253 D75 1.64033 0.00042 0.00000 0.00091 0.00079 1.64112 D76 1.54508 -0.00021 0.00000 0.03512 0.03496 1.58003 D77 -0.01244 0.00001 0.00000 0.01025 0.01029 -0.00216 D78 -3.06841 0.00023 0.00000 0.00678 0.00672 -3.06170 D79 -1.67718 -0.00029 0.00000 0.03573 0.03561 -1.64157 D80 3.04848 -0.00007 0.00000 0.01086 0.01094 3.05942 D81 -0.00749 0.00015 0.00000 0.00739 0.00737 -0.00012 D82 -1.79924 -0.00048 0.00000 -0.00094 -0.00069 -1.79993 D83 1.33748 -0.00025 0.00000 -0.00229 -0.00208 1.33540 D84 3.06979 -0.00019 0.00000 -0.00119 -0.00119 3.06861 D85 -0.07667 0.00004 0.00000 -0.00254 -0.00258 -0.07925 D86 0.00165 -0.00012 0.00000 -0.00191 -0.00194 -0.00029 D87 3.13838 0.00011 0.00000 -0.00326 -0.00334 3.13504 D88 1.87895 -0.00029 0.00000 -0.01962 -0.01987 1.85908 D89 -1.25277 -0.00037 0.00000 -0.02416 -0.02437 -1.27714 D90 0.01096 -0.00013 0.00000 -0.01053 -0.01047 0.00049 D91 -3.12076 -0.00021 0.00000 -0.01508 -0.01497 -3.13573 D92 -3.05225 0.00006 0.00000 -0.01374 -0.01377 -3.06602 D93 0.09921 -0.00002 0.00000 -0.01828 -0.01827 0.08095 D94 -0.00974 0.00005 0.00000 0.00915 0.00907 -0.00066 D95 3.12404 0.00012 0.00000 0.01274 0.01263 3.13667 D96 0.00525 0.00004 0.00000 -0.00473 -0.00465 0.00059 D97 -3.13248 -0.00014 0.00000 -0.00366 -0.00355 -3.13604 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.193693 0.001800 NO RMS Displacement 0.040290 0.001200 NO Predicted change in Energy=-2.307927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.564504 -0.795078 -0.759952 2 6 0 1.507247 -1.313149 0.073954 3 6 0 1.539382 1.370110 -0.014735 4 6 0 2.682283 0.783858 -0.668264 5 1 0 3.571664 -1.161897 -0.420497 6 1 0 2.429826 -1.104625 -1.831009 7 1 0 3.614984 0.958973 -0.064525 8 1 0 2.840949 1.195975 -1.699108 9 6 0 1.284785 -0.719132 1.365853 10 1 0 0.392102 -1.143084 1.888950 11 1 0 2.184368 -0.866997 2.025651 12 6 0 1.127357 0.854441 1.267787 13 1 0 0.073934 1.149716 1.508671 14 1 0 1.788141 1.237582 2.093657 15 1 0 0.988533 2.180879 -0.504315 16 1 0 0.842775 -2.096597 -0.306187 17 6 0 -0.698677 -0.649075 -1.379839 18 1 0 -1.189727 -1.315583 -0.671760 19 6 0 -0.640724 0.707322 -1.398221 20 1 0 -1.075596 1.429076 -0.707505 21 6 0 0.064329 1.116692 -2.648449 22 6 0 -0.033593 -1.153643 -2.616357 23 8 0 0.417391 -0.045717 -3.363099 24 8 0 0.382548 2.182717 -3.146033 25 8 0 0.191978 -2.256429 -3.083489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442771 0.000000 3 C 2.508838 2.684917 0.000000 4 C 1.585976 2.515757 1.441185 0.000000 5 H 1.124347 2.128186 3.271983 2.153682 0.000000 6 H 1.122997 2.126857 3.196257 2.232058 1.815659 7 H 2.159588 3.102300 2.116515 1.124764 2.150972 8 H 2.218723 3.349361 2.135770 1.121453 2.779991 9 C 2.482437 1.439218 2.517097 2.889569 2.935456 10 H 3.443417 2.136979 3.355058 3.936671 3.929824 11 H 2.812340 2.113448 3.095776 3.198502 2.827578 12 C 2.982957 2.503597 1.442409 2.484164 3.590342 13 H 3.889964 3.190376 2.125295 3.417073 4.615123 14 H 3.588528 3.265629 2.127149 2.938292 3.906331 15 H 3.377182 3.579342 1.095659 2.201667 4.225369 16 H 2.205494 1.095363 3.547994 3.436846 2.886792 17 C 3.324745 2.724079 3.309007 3.740392 4.406714 18 H 3.791168 2.798172 3.884928 4.404558 4.770492 19 C 3.596954 3.295964 2.665742 3.403097 4.711065 20 H 4.266139 3.847278 2.705830 3.813070 5.328464 21 C 3.670445 3.923980 3.029266 3.299333 4.738896 22 C 3.213241 3.104417 3.951205 3.863284 4.221344 23 O 3.456590 3.821976 3.804599 3.616638 4.455805 24 O 4.395632 4.884091 3.435640 3.658542 5.365207 25 O 3.628119 3.548120 4.938069 4.612838 4.439797 6 7 8 9 10 6 H 0.000000 7 H 2.963697 0.000000 8 H 2.340766 1.824051 0.000000 9 C 3.417551 3.208091 3.934879 0.000000 10 H 4.241686 4.315284 4.933783 1.118145 0.000000 11 H 3.871762 3.122445 4.308223 1.125365 1.818551 12 C 3.890618 2.823875 3.443184 1.584466 2.217330 13 H 4.667521 3.879480 4.236551 2.231401 2.345800 14 H 4.615269 2.841255 3.936395 2.147510 2.767383 15 H 3.825178 2.929968 2.414335 3.463432 4.139104 16 H 2.414088 4.132801 4.095603 2.210995 2.435347 17 C 3.193527 4.787853 4.004385 3.387898 3.481210 18 H 3.806511 5.350475 4.858984 3.260495 3.014825 19 C 3.591481 4.466891 3.528649 3.658204 3.911039 20 H 4.468768 4.757726 4.046843 3.805917 3.938492 21 C 3.346347 4.394165 2.935499 4.579780 5.079568 22 C 2.586041 4.928195 3.824270 4.217216 4.525386 23 O 2.741985 4.702615 3.191285 4.854775 5.365526 24 O 4.089897 4.630537 3.018441 5.439841 6.034244 25 O 2.811284 5.583002 4.566470 4.832613 5.099483 11 12 13 14 15 11 H 0.000000 12 C 2.157540 0.000000 13 H 2.964512 1.120229 0.000000 14 H 2.142633 1.124942 1.813405 0.000000 15 H 4.137668 2.217895 2.439652 2.877263 0.000000 16 H 2.957913 3.356636 3.797811 4.215414 4.284542 17 C 4.467303 3.550336 3.489423 4.670002 3.409086 18 H 4.343014 3.720178 3.525453 4.799363 4.122876 19 C 4.709832 3.202398 3.025966 4.286464 2.371691 20 H 4.834196 3.014131 2.512149 4.010507 2.206156 21 C 5.502435 4.066412 4.157262 5.047149 2.565923 22 C 5.152645 4.524023 4.725768 5.587567 4.077316 23 O 5.730212 4.770685 5.028038 5.770788 3.668321 24 O 6.268462 4.669140 4.777929 5.506662 2.710331 25 O 5.657158 5.430105 5.718714 6.446603 5.193875 16 17 18 19 20 16 H 0.000000 17 C 2.371523 0.000000 18 H 2.207870 1.089375 0.000000 19 C 3.354887 1.357760 2.218399 0.000000 20 H 4.033803 2.216487 2.747263 1.089555 0.000000 21 C 4.051838 2.304231 3.375783 1.492566 2.272504 22 C 2.644630 1.491945 2.268111 2.305570 3.376377 23 O 3.705640 2.354351 3.382113 2.355296 3.384701 24 O 5.156458 3.508210 4.564228 2.505738 2.939486 25 O 2.857007 2.505847 2.934405 3.509606 4.564535 21 22 23 24 25 21 C 0.000000 22 C 2.272672 0.000000 23 O 1.409457 1.410145 0.000000 24 O 1.218714 3.403678 2.239252 0.000000 25 O 3.403453 1.218700 2.239696 4.443674 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086213 0.782844 1.422099 2 6 0 1.394436 1.367623 0.139671 3 6 0 1.424412 -1.316685 0.090985 4 6 0 1.275498 -0.791793 1.424899 5 1 0 1.794825 1.142161 2.217658 6 1 0 0.043474 1.040912 1.749541 7 1 0 2.214239 -0.958398 2.021642 8 1 0 0.415834 -1.259244 1.972736 9 6 0 2.502546 0.845260 -0.615694 10 1 0 2.598291 1.316395 -1.625205 11 1 0 3.467068 1.004759 -0.058285 12 6 0 2.405943 -0.727040 -0.786203 13 1 0 2.204776 -0.984442 -1.857739 14 1 0 3.443358 -1.083592 -0.536936 15 1 0 0.782019 -2.137779 -0.246070 16 1 0 0.747239 2.146504 -0.277823 17 6 0 -0.810139 0.683804 -1.306998 18 1 0 -0.390093 1.396863 -2.015409 19 6 0 -0.753790 -0.672784 -1.304367 20 1 0 -0.276035 -1.348031 -2.013537 21 6 0 -1.589728 -1.161676 -0.168609 22 6 0 -1.683212 1.109065 -0.174393 23 8 0 -2.138847 -0.045718 0.494473 24 8 0 -1.874151 -2.258834 0.279286 25 8 0 -2.056760 2.181075 0.268877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1607879 0.7370568 0.6004657 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.2993564888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.008854 0.004376 0.006535 Ang= 1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.650749274433E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057608 0.000237411 -0.000336543 2 6 0.000197513 0.000514356 -0.001174047 3 6 0.001463741 -0.000045053 -0.000137346 4 6 -0.000405834 -0.000593532 0.000080739 5 1 -0.000067238 0.000182182 0.000289203 6 1 0.000367648 0.000145004 0.000590023 7 1 0.000142216 -0.000119243 -0.000270861 8 1 -0.000111995 -0.000481522 0.001200470 9 6 0.000317304 0.000077997 -0.000097108 10 1 -0.000129458 0.000111970 -0.000124131 11 1 -0.000127830 -0.000167026 0.000211960 12 6 -0.000810462 0.000540015 -0.000264321 13 1 0.000138625 0.000081469 0.000331481 14 1 0.000203606 0.000082988 -0.000165993 15 1 -0.000624447 -0.000543248 0.000340874 16 1 0.000086038 -0.000088993 -0.000138842 17 6 -0.000262194 -0.001320120 0.000528537 18 1 0.000107019 0.000085487 0.000222847 19 6 -0.000133243 0.000721233 -0.000072670 20 1 0.000074809 0.000124375 0.000014105 21 6 -0.000109400 0.001009326 -0.000160579 22 6 0.000029911 -0.000440422 0.000010441 23 8 -0.000198395 -0.000376123 -0.000516889 24 8 -0.000074133 0.000366583 -0.000288695 25 8 -0.000016193 -0.000105112 -0.000072655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463741 RMS 0.000431118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001342397 RMS 0.000282211 Search for a saddle point. Step number 50 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 38 39 40 41 42 43 44 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00913 0.00047 0.00127 0.00382 0.00857 Eigenvalues --- 0.01153 0.01390 0.01732 0.02029 0.02363 Eigenvalues --- 0.02585 0.03034 0.03185 0.03351 0.03635 Eigenvalues --- 0.03723 0.03791 0.04045 0.04182 0.04502 Eigenvalues --- 0.04774 0.05161 0.05312 0.05676 0.05997 Eigenvalues --- 0.06222 0.06427 0.06762 0.06977 0.07481 Eigenvalues --- 0.07577 0.08633 0.08955 0.09626 0.10140 Eigenvalues --- 0.11581 0.12715 0.13193 0.14529 0.17016 Eigenvalues --- 0.17891 0.22480 0.26447 0.27197 0.28753 Eigenvalues --- 0.31522 0.31655 0.31860 0.31972 0.33264 Eigenvalues --- 0.33716 0.34794 0.35101 0.35397 0.35514 Eigenvalues --- 0.36123 0.37778 0.38739 0.38962 0.41476 Eigenvalues --- 0.43611 0.46505 0.47345 0.53957 0.59097 Eigenvalues --- 0.67633 1.08897 1.20035 1.32971 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D23 D40 1 -0.52452 -0.45772 -0.17740 -0.16975 -0.16550 D24 D5 A12 D51 D42 1 -0.16523 0.16387 0.16012 0.16008 -0.15285 RFO step: Lambda0=5.793947315D-07 Lambda=-1.29341012D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02560716 RMS(Int)= 0.00029192 Iteration 2 RMS(Cart)= 0.00038247 RMS(Int)= 0.00007004 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72644 -0.00057 0.00000 0.00020 0.00023 2.72667 R2 2.99706 -0.00078 0.00000 -0.00577 -0.00573 2.99133 R3 2.12471 -0.00003 0.00000 0.00004 0.00004 2.12475 R4 2.12216 -0.00065 0.00000 -0.00126 -0.00126 2.12090 R5 2.71973 0.00017 0.00000 0.00044 0.00039 2.72011 R6 2.06994 0.00006 0.00000 0.00044 0.00044 2.07038 R7 5.14776 0.00001 0.00000 -0.03005 -0.03004 5.11773 R8 2.72345 -0.00027 0.00000 -0.00094 -0.00094 2.72251 R9 2.72576 -0.00052 0.00000 -0.00049 -0.00047 2.72528 R10 2.07050 -0.00024 0.00000 -0.00087 -0.00087 2.06962 R11 5.03752 0.00058 0.00000 0.01068 0.01067 5.04819 R12 2.12550 -0.00005 0.00000 0.00060 0.00060 2.12609 R13 2.11924 -0.00130 0.00000 -0.00310 -0.00310 2.11614 R14 2.11299 0.00000 0.00000 0.00039 0.00039 2.11337 R15 2.12663 0.00004 0.00000 -0.00010 -0.00010 2.12653 R16 2.99421 -0.00011 0.00000 0.00190 0.00184 2.99605 R17 2.11693 -0.00004 0.00000 -0.00078 -0.00078 2.11615 R18 2.12583 0.00003 0.00000 0.00013 0.00013 2.12597 R19 2.05862 0.00004 0.00000 0.00004 0.00004 2.05866 R20 2.56579 0.00134 0.00000 0.00136 0.00140 2.56720 R21 2.81937 0.00028 0.00000 0.00042 0.00042 2.81979 R22 2.05896 0.00006 0.00000 0.00008 0.00008 2.05905 R23 2.82054 0.00065 0.00000 0.00019 0.00020 2.82074 R24 2.66349 0.00071 0.00000 0.00185 0.00183 2.66532 R25 2.30304 0.00042 0.00000 -0.00019 -0.00019 2.30285 R26 2.66479 0.00037 0.00000 0.00002 0.00000 2.66479 R27 2.30301 0.00012 0.00000 0.00008 0.00008 2.30309 A1 1.95896 -0.00018 0.00000 -0.00078 -0.00104 1.95792 A2 1.94418 0.00004 0.00000 0.00294 0.00300 1.94717 A3 1.94378 0.00013 0.00000 -0.00321 -0.00312 1.94066 A4 1.81401 -0.00001 0.00000 -0.00031 -0.00018 1.81383 A5 1.91608 0.00002 0.00000 0.00222 0.00226 1.91834 A6 1.88120 -0.00001 0.00000 -0.00060 -0.00063 1.88057 A7 2.07589 -0.00025 0.00000 0.00329 0.00328 2.07917 A8 2.09529 0.00034 0.00000 -0.00387 -0.00398 2.09130 A9 1.76951 0.00071 0.00000 0.01100 0.01097 1.78049 A10 2.10943 -0.00008 0.00000 0.00106 0.00116 2.11058 A11 1.82685 -0.00035 0.00000 -0.01728 -0.01729 1.80956 A12 1.04479 -0.00014 0.00000 0.01114 0.01128 1.05607 A13 2.07636 -0.00010 0.00000 -0.00308 -0.00303 2.07334 A14 2.09104 0.00053 0.00000 0.00512 0.00515 2.09618 A15 1.88817 0.00037 0.00000 0.01440 0.01420 1.90237 A16 2.11559 -0.00043 0.00000 -0.00235 -0.00256 2.11303 A17 1.71021 -0.00011 0.00000 -0.01764 -0.01756 1.69264 A18 1.09383 -0.00029 0.00000 -0.00894 -0.00887 1.08497 A19 1.95229 0.00042 0.00000 -0.00064 -0.00098 1.95131 A20 1.82101 -0.00006 0.00000 -0.00033 -0.00021 1.82080 A21 1.89993 -0.00033 0.00000 0.00048 0.00057 1.90050 A22 1.92930 -0.00002 0.00000 -0.00185 -0.00177 1.92753 A23 1.96010 0.00001 0.00000 0.00120 0.00130 1.96139 A24 1.89533 -0.00003 0.00000 0.00110 0.00105 1.89638 A25 1.96801 -0.00002 0.00000 -0.00216 -0.00211 1.96591 A26 1.92676 -0.00008 0.00000 0.00112 0.00115 1.92791 A27 1.94948 0.00025 0.00000 0.00382 0.00367 1.95315 A28 1.89029 0.00001 0.00000 -0.00012 -0.00015 1.89014 A29 1.90306 -0.00015 0.00000 -0.00230 -0.00225 1.90080 A30 1.81955 -0.00002 0.00000 -0.00034 -0.00029 1.81926 A31 1.96243 -0.00036 0.00000 -0.00537 -0.00541 1.95702 A32 1.94505 0.00022 0.00000 0.00471 0.00472 1.94977 A33 1.94251 -0.00007 0.00000 -0.00120 -0.00119 1.94132 A34 1.91973 0.00018 0.00000 0.00103 0.00104 1.92077 A35 1.80745 0.00011 0.00000 0.00087 0.00089 1.80834 A36 1.88045 -0.00009 0.00000 -0.00019 -0.00020 1.88025 A37 1.43940 -0.00022 0.00000 -0.00451 -0.00439 1.43501 A38 1.78871 -0.00003 0.00000 0.00288 0.00273 1.79145 A39 1.56968 0.00040 0.00000 0.00246 0.00245 1.57213 A40 2.26432 0.00011 0.00000 -0.00137 -0.00135 2.26297 A41 2.13262 -0.00001 0.00000 0.00178 0.00176 2.13439 A42 1.88347 -0.00011 0.00000 -0.00039 -0.00040 1.88308 A43 1.85070 -0.00037 0.00000 -0.00195 -0.00217 1.84853 A44 1.40271 -0.00016 0.00000 -0.01090 -0.01087 1.39185 A45 1.55100 0.00073 0.00000 0.01723 0.01735 1.56836 A46 2.26029 0.00015 0.00000 -0.00093 -0.00091 2.25938 A47 1.88126 0.00001 0.00000 0.00088 0.00082 1.88208 A48 2.13870 -0.00017 0.00000 -0.00009 -0.00006 2.13864 A49 1.89320 -0.00026 0.00000 -0.00125 -0.00123 1.89197 A50 2.35357 0.00015 0.00000 0.00156 0.00155 2.35512 A51 2.03641 0.00011 0.00000 -0.00033 -0.00035 2.03606 A52 1.89204 0.00006 0.00000 -0.00009 -0.00008 1.89196 A53 2.35494 -0.00002 0.00000 -0.00017 -0.00017 2.35477 A54 2.03620 -0.00004 0.00000 0.00026 0.00025 2.03645 A55 1.87481 0.00031 0.00000 0.00084 0.00082 1.87564 D1 -0.67089 -0.00007 0.00000 0.03310 0.03306 -0.63783 D2 2.39420 0.00008 0.00000 0.04022 0.04014 2.43434 D3 1.31860 -0.00012 0.00000 0.02095 0.02087 1.33947 D4 1.35510 -0.00017 0.00000 0.03412 0.03411 1.38921 D5 -1.86300 -0.00002 0.00000 0.04124 0.04118 -1.82182 D6 -2.93860 -0.00022 0.00000 0.02197 0.02192 -2.91669 D7 -2.82725 -0.00006 0.00000 0.03318 0.03321 -2.79404 D8 0.23784 0.00009 0.00000 0.04029 0.04028 0.27812 D9 -0.83777 -0.00012 0.00000 0.02103 0.02102 -0.81675 D10 -0.22153 0.00006 0.00000 -0.03910 -0.03909 -0.26062 D11 1.86448 0.00021 0.00000 -0.04185 -0.04184 1.82264 D12 -2.39779 0.00000 0.00000 -0.04054 -0.04049 -2.43828 D13 -2.32460 0.00011 0.00000 -0.04203 -0.04203 -2.36663 D14 -0.23859 0.00026 0.00000 -0.04478 -0.04479 -0.28338 D15 1.78232 0.00005 0.00000 -0.04347 -0.04343 1.73889 D16 1.95026 0.00011 0.00000 -0.04216 -0.04221 1.90805 D17 -2.24691 0.00027 0.00000 -0.04491 -0.04496 -2.29187 D18 -0.22600 0.00005 0.00000 -0.04360 -0.04361 -0.26961 D19 3.06121 0.00018 0.00000 -0.00759 -0.00764 3.05358 D20 -1.10508 0.00012 0.00000 -0.00843 -0.00846 -1.11353 D21 0.91091 0.00020 0.00000 -0.00586 -0.00588 0.90503 D22 -0.00324 0.00000 0.00000 -0.01454 -0.01456 -0.01780 D23 2.11366 -0.00006 0.00000 -0.01538 -0.01538 2.09828 D24 -2.15354 0.00002 0.00000 -0.01280 -0.01280 -2.16634 D25 1.10285 -0.00035 0.00000 -0.01086 -0.01082 1.09203 D26 -3.06345 -0.00041 0.00000 -0.01170 -0.01163 -3.07508 D27 -1.04746 -0.00032 0.00000 -0.00912 -0.00906 -1.05652 D28 2.93679 0.00019 0.00000 0.02948 0.02959 2.96638 D29 -1.09254 0.00027 0.00000 0.02731 0.02745 -1.06509 D30 0.79851 0.00025 0.00000 0.02769 0.02782 0.82633 D31 -1.17764 0.00009 0.00000 0.03086 0.03084 -1.14680 D32 1.07622 0.00016 0.00000 0.02868 0.02870 1.10491 D33 2.96727 0.00014 0.00000 0.02906 0.02907 2.99634 D34 0.87244 0.00017 0.00000 0.04097 0.04089 0.91333 D35 3.12629 0.00025 0.00000 0.03879 0.03875 -3.11815 D36 -1.26584 0.00023 0.00000 0.03917 0.03912 -1.22672 D37 0.89798 0.00026 0.00000 0.02554 0.02553 0.92351 D38 -1.12309 0.00009 0.00000 0.02750 0.02749 -1.09560 D39 3.04038 0.00014 0.00000 0.02658 0.02651 3.06689 D40 -2.22250 0.00028 0.00000 0.04213 0.04219 -2.18031 D41 2.03962 0.00011 0.00000 0.04409 0.04415 2.08376 D42 -0.08010 0.00016 0.00000 0.04317 0.04317 -0.03693 D43 -1.02933 0.00018 0.00000 0.03941 0.03948 -0.98986 D44 -3.05040 0.00002 0.00000 0.04137 0.04144 -3.00896 D45 1.11307 0.00007 0.00000 0.04045 0.04045 1.15353 D46 -0.65851 0.00002 0.00000 0.00297 0.00296 -0.65555 D47 -2.82322 -0.00013 0.00000 0.00205 0.00208 -2.82114 D48 1.36036 -0.00012 0.00000 -0.00010 -0.00008 1.36028 D49 2.46166 0.00001 0.00000 -0.01377 -0.01376 2.44790 D50 0.29695 -0.00014 0.00000 -0.01469 -0.01465 0.28230 D51 -1.80265 -0.00013 0.00000 -0.01684 -0.01681 -1.81946 D52 1.36551 0.00035 0.00000 0.00716 0.00705 1.37256 D53 -0.79920 0.00021 0.00000 0.00624 0.00617 -0.79303 D54 -2.89880 0.00021 0.00000 0.00409 0.00401 -2.89479 D55 1.05217 -0.00028 0.00000 0.00933 0.00916 1.06133 D56 -2.98817 -0.00017 0.00000 0.00580 0.00575 -2.98242 D57 -0.83618 -0.00048 0.00000 0.00345 0.00331 -0.83286 D58 -1.11404 -0.00026 0.00000 0.01581 0.01577 -1.09827 D59 1.12881 -0.00015 0.00000 0.01228 0.01235 1.14117 D60 -3.00238 -0.00046 0.00000 0.00994 0.00992 -2.99246 D61 3.05554 0.00013 0.00000 0.00800 0.00789 3.06343 D62 -0.98480 0.00024 0.00000 0.00448 0.00448 -0.98032 D63 1.16719 -0.00007 0.00000 0.00213 0.00204 1.16923 D64 -0.23171 -0.00002 0.00000 -0.01113 -0.01111 -0.24282 D65 1.94697 0.00015 0.00000 -0.00811 -0.00812 1.93885 D66 -2.33053 0.00019 0.00000 -0.00743 -0.00744 -2.33797 D67 -2.41846 -0.00006 0.00000 -0.00936 -0.00934 -2.42779 D68 -0.23977 0.00011 0.00000 -0.00635 -0.00634 -0.24612 D69 1.76591 0.00014 0.00000 -0.00567 -0.00566 1.76025 D70 1.84893 0.00001 0.00000 -0.00803 -0.00802 1.84092 D71 -2.25557 0.00018 0.00000 -0.00501 -0.00503 -2.26060 D72 -0.24989 0.00021 0.00000 -0.00434 -0.00434 -0.25423 D73 -0.00034 -0.00020 0.00000 -0.02230 -0.02242 -0.02276 D74 -1.58253 0.00029 0.00000 -0.00592 -0.00594 -1.58847 D75 1.64112 0.00047 0.00000 -0.00383 -0.00390 1.63722 D76 1.58003 -0.00049 0.00000 -0.02617 -0.02625 1.55378 D77 -0.00216 -0.00001 0.00000 -0.00978 -0.00977 -0.01193 D78 -3.06170 0.00018 0.00000 -0.00769 -0.00773 -3.06942 D79 -1.64157 -0.00059 0.00000 -0.02584 -0.02590 -1.66747 D80 3.05942 -0.00011 0.00000 -0.00945 -0.00942 3.05000 D81 -0.00012 0.00008 0.00000 -0.00737 -0.00737 -0.00749 D82 -1.79993 -0.00023 0.00000 -0.00134 -0.00120 -1.80113 D83 1.33540 -0.00001 0.00000 -0.00016 -0.00004 1.33536 D84 3.06861 -0.00023 0.00000 0.00262 0.00262 3.07123 D85 -0.07925 -0.00001 0.00000 0.00380 0.00378 -0.07547 D86 -0.00029 -0.00014 0.00000 0.00249 0.00246 0.00217 D87 3.13504 0.00008 0.00000 0.00367 0.00362 3.13866 D88 1.85908 -0.00014 0.00000 0.01361 0.01350 1.87258 D89 -1.27714 -0.00027 0.00000 0.01797 0.01787 -1.25927 D90 0.00049 0.00001 0.00000 0.00993 0.00996 0.01045 D91 -3.13573 -0.00012 0.00000 0.01429 0.01433 -3.12140 D92 -3.06602 0.00017 0.00000 0.01190 0.01188 -3.05413 D93 0.08095 0.00004 0.00000 0.01625 0.01626 0.09721 D94 -0.00066 -0.00010 0.00000 -0.00820 -0.00824 -0.00890 D95 3.13667 0.00000 0.00000 -0.01165 -0.01170 3.12497 D96 0.00059 0.00015 0.00000 0.00378 0.00382 0.00442 D97 -3.13604 -0.00002 0.00000 0.00285 0.00291 -3.13313 Item Value Threshold Converged? Maximum Force 0.001342 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.116002 0.001800 NO RMS Displacement 0.025617 0.001200 NO Predicted change in Energy=-6.820341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.571643 -0.777176 -0.774281 2 6 0 1.516310 -1.306436 0.055234 3 6 0 1.549754 1.377917 -0.008407 4 6 0 2.705054 0.794515 -0.641264 5 1 0 3.579246 -1.162086 -0.456820 6 1 0 2.421499 -1.058344 -1.850398 7 1 0 3.619652 0.943223 -0.003140 8 1 0 2.900902 1.228803 -1.654681 9 6 0 1.281016 -0.720224 1.348652 10 1 0 0.384862 -1.151491 1.860143 11 1 0 2.174543 -0.868893 2.016359 12 6 0 1.115739 0.854268 1.263301 13 1 0 0.057691 1.142145 1.490573 14 1 0 1.761915 1.234146 2.102231 15 1 0 0.996032 2.179893 -0.508089 16 1 0 0.866233 -2.099656 -0.330165 17 6 0 -0.696983 -0.646811 -1.359152 18 1 0 -1.176465 -1.300270 -0.631229 19 6 0 -0.632596 0.709648 -1.396602 20 1 0 -1.056170 1.442131 -0.710103 21 6 0 0.057040 1.099852 -2.661597 22 6 0 -0.060575 -1.170490 -2.603061 23 8 0 0.382726 -0.074475 -3.371660 24 8 0 0.384814 2.156445 -3.172669 25 8 0 0.146878 -2.280296 -3.061999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442893 0.000000 3 C 2.505043 2.685315 0.000000 4 C 1.582941 2.512412 1.440688 0.000000 5 H 1.124367 2.130431 3.282000 2.150934 0.000000 6 H 1.122331 2.124229 3.176198 2.230581 1.814717 7 H 2.157023 3.080327 2.115056 1.125080 2.154015 8 H 2.215280 3.356835 2.134960 1.119811 2.758872 9 C 2.485117 1.439422 2.513170 2.877861 2.955813 10 H 3.444171 2.135856 3.353559 3.927756 3.946202 11 H 2.820244 2.114409 3.088397 3.179832 2.859330 12 C 2.988813 2.507693 1.442158 2.481303 3.618475 13 H 3.890156 3.191131 2.128093 3.416739 4.637150 14 H 3.602138 3.271861 2.126141 2.934204 3.948843 15 H 3.361200 3.569665 1.095197 2.204033 4.224268 16 H 2.203320 1.095597 3.558686 3.443004 2.873242 17 C 3.323099 2.708184 3.312380 3.763860 4.400664 18 H 3.787137 2.778904 3.872062 4.410716 4.760913 19 C 3.586792 3.284847 2.671389 3.423104 4.703848 20 H 4.253289 3.841616 2.699508 3.817192 5.322892 21 C 3.661752 3.911632 3.056949 3.344691 4.731104 22 C 3.229196 3.093797 3.977407 3.919004 4.225484 23 O 3.468648 3.813967 3.844849 3.688280 4.460597 24 O 4.374999 4.867359 3.460599 3.694100 5.347231 25 O 3.656845 3.541313 4.967395 4.675328 4.451798 6 7 8 9 10 6 H 0.000000 7 H 2.975601 0.000000 8 H 2.345032 1.823662 0.000000 9 C 3.413055 3.172320 3.929726 0.000000 10 H 4.233755 4.280597 4.934597 1.118350 0.000000 11 H 3.879264 3.074163 4.290042 1.125311 1.818577 12 C 3.880492 2.807377 3.441178 1.585442 2.216635 13 H 4.646700 3.867597 4.240752 2.232731 2.346144 14 H 4.616691 2.822837 3.925775 2.149118 2.765166 15 H 3.784168 2.944097 2.418217 3.455341 4.132817 16 H 2.411285 4.116719 4.119814 2.212082 2.434787 17 C 3.183648 4.795864 4.068175 3.354113 3.433505 18 H 3.806606 5.332025 4.905975 3.208675 2.943945 19 C 3.557980 4.480837 3.580745 3.639075 3.886573 20 H 4.432474 4.755209 4.073838 3.791661 3.925508 21 C 3.302503 4.447936 3.019613 4.570875 5.061833 22 C 2.596107 4.977091 3.927643 4.197457 4.485417 23 O 2.727422 4.781247 3.314779 4.848223 5.341510 24 O 4.028815 4.688496 3.081478 5.433300 6.022594 25 O 2.852201 5.639845 4.677497 4.813932 5.055524 11 12 13 14 15 11 H 0.000000 12 C 2.158112 0.000000 13 H 2.966781 1.119817 0.000000 14 H 2.144856 1.125013 1.812999 0.000000 15 H 4.129991 2.215724 2.439683 2.880066 0.000000 16 H 2.955103 3.365569 3.805011 4.222918 4.285213 17 C 4.437235 3.523700 3.448308 4.643851 3.403067 18 H 4.292442 3.672257 3.462741 4.746487 4.104442 19 C 4.692560 3.186326 2.999888 4.272073 2.367173 20 H 4.817876 2.992840 2.484683 3.986738 2.190123 21 C 5.499369 4.072589 4.152385 5.061491 2.585690 22 C 5.140599 4.520190 4.703202 5.589590 4.090281 23 O 5.733451 4.783590 5.022661 5.794664 3.695722 24 O 6.267521 4.680571 4.783475 5.529160 2.733885 25 O 5.647408 5.428850 5.696225 6.452048 5.209301 16 17 18 19 20 16 H 0.000000 17 C 2.369223 0.000000 18 H 2.214107 1.089396 0.000000 19 C 3.357970 1.358502 2.218414 0.000000 20 H 4.047745 2.216745 2.746171 1.089600 0.000000 21 C 4.040696 2.305590 3.377058 1.492672 2.272602 22 C 2.624572 1.492168 2.269400 2.306007 3.376431 23 O 3.685896 2.354470 3.382841 2.355118 3.384435 24 O 5.140622 3.509611 4.565675 2.506543 2.941244 25 O 2.830728 2.506005 2.936040 3.510113 4.564560 21 22 23 24 25 21 C 0.000000 22 C 2.274140 0.000000 23 O 1.410428 1.410145 0.000000 24 O 1.218613 3.404603 2.239778 0.000000 25 O 3.404967 1.218742 2.239902 4.444495 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.080900 0.748976 1.442237 2 6 0 1.367084 1.370638 0.171972 3 6 0 1.456669 -1.311147 0.067488 4 6 0 1.335361 -0.813122 1.413905 5 1 0 1.770216 1.120819 2.248944 6 1 0 0.027756 0.958855 1.768526 7 1 0 2.303382 -0.947613 1.971269 8 1 0 0.519010 -1.323857 1.985478 9 6 0 2.471779 0.884968 -0.612701 10 1 0 2.540645 1.381216 -1.612551 11 1 0 3.443077 1.049739 -0.068868 12 6 0 2.403610 -0.685118 -0.822011 13 1 0 2.182752 -0.920282 -1.894350 14 1 0 3.453359 -1.026879 -0.605488 15 1 0 0.812072 -2.126971 -0.276578 16 1 0 0.706731 2.156447 -0.211136 17 6 0 -0.806996 0.688826 -1.291847 18 1 0 -0.378936 1.407647 -1.989590 19 6 0 -0.746717 -0.668318 -1.299327 20 1 0 -0.264057 -1.336025 -2.012373 21 6 0 -1.587556 -1.169508 -0.172442 22 6 0 -1.696316 1.102024 -0.167152 23 8 0 -2.154391 -0.059635 0.488001 24 8 0 -1.862089 -2.269872 0.273483 25 8 0 -2.081385 2.169207 0.278015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1601178 0.7343539 0.5991040 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.0625198608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.006509 -0.002114 -0.004838 Ang= -0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.657912272027E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003415 0.000189803 -0.000008540 2 6 -0.000360205 0.000288891 -0.000626067 3 6 -0.000050442 -0.000031616 0.000035524 4 6 0.000335227 0.000067701 0.000385103 5 1 -0.000069188 0.000092185 0.000372694 6 1 0.000423464 -0.000201030 -0.000036177 7 1 0.000211723 0.000170286 -0.000316978 8 1 0.000088831 -0.000264552 0.000331073 9 6 0.000018186 -0.000202602 0.000129795 10 1 -0.000048499 0.000016312 -0.000068891 11 1 -0.000057902 -0.000053687 0.000076773 12 6 0.000031923 -0.000255396 -0.000104241 13 1 0.000042275 0.000116156 0.000126030 14 1 0.000111759 -0.000046832 -0.000073921 15 1 -0.000095646 -0.000032038 -0.000032914 16 1 -0.000055747 -0.000024881 0.000036397 17 6 0.000044962 -0.000423537 0.000355524 18 1 -0.000007079 0.000045901 0.000061476 19 6 -0.000076635 0.000287299 -0.000258468 20 1 0.000129506 0.000082185 0.000013495 21 6 -0.000229867 -0.000034902 -0.000060405 22 6 0.000049279 -0.000008132 0.000055603 23 8 -0.000115003 -0.000054920 -0.000121922 24 8 -0.000301326 0.000272781 -0.000253268 25 8 -0.000016182 0.000004623 -0.000017694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626067 RMS 0.000189238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000589721 RMS 0.000177690 Search for a saddle point. Step number 51 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 40 41 42 43 44 45 46 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00904 0.00043 0.00171 0.00249 0.00863 Eigenvalues --- 0.01132 0.01388 0.01706 0.02010 0.02352 Eigenvalues --- 0.02587 0.03026 0.03189 0.03352 0.03633 Eigenvalues --- 0.03722 0.03791 0.04037 0.04180 0.04498 Eigenvalues --- 0.04772 0.05154 0.05308 0.05680 0.05990 Eigenvalues --- 0.06216 0.06425 0.06760 0.06973 0.07478 Eigenvalues --- 0.07578 0.08622 0.08942 0.09602 0.10134 Eigenvalues --- 0.11557 0.12709 0.13165 0.14470 0.17014 Eigenvalues --- 0.17880 0.22436 0.26425 0.27039 0.28741 Eigenvalues --- 0.31510 0.31654 0.31855 0.31971 0.33251 Eigenvalues --- 0.33707 0.34778 0.35099 0.35394 0.35508 Eigenvalues --- 0.36110 0.37776 0.38718 0.38955 0.41325 Eigenvalues --- 0.43583 0.46461 0.47319 0.53490 0.59070 Eigenvalues --- 0.67550 1.07874 1.19985 1.31314 Eigenvectors required to have negative eigenvalues: R11 R7 D23 D24 D5 1 -0.50564 -0.47331 -0.18440 -0.17993 0.17047 D41 A12 D40 D22 D2 1 -0.16570 0.16417 -0.15212 -0.14900 0.14756 RFO step: Lambda0=2.377221024D-06 Lambda=-6.55686379D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03088349 RMS(Int)= 0.00034255 Iteration 2 RMS(Cart)= 0.00047462 RMS(Int)= 0.00009496 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72667 0.00009 0.00000 -0.00115 -0.00113 2.72555 R2 2.99133 0.00001 0.00000 -0.00206 -0.00203 2.98929 R3 2.12475 0.00001 0.00000 -0.00022 -0.00022 2.12452 R4 2.12090 0.00003 0.00000 0.00003 0.00003 2.12092 R5 2.72011 -0.00008 0.00000 -0.00083 -0.00086 2.71926 R6 2.07038 0.00004 0.00000 0.00059 0.00059 2.07097 R7 5.11773 0.00000 0.00000 0.02138 0.02136 5.13908 R8 2.72251 0.00034 0.00000 -0.00135 -0.00134 2.72117 R9 2.72528 -0.00005 0.00000 -0.00284 -0.00280 2.72248 R10 2.06962 0.00004 0.00000 0.00008 0.00008 2.06971 R11 5.04819 0.00055 0.00000 0.03022 0.03023 5.07842 R12 2.12609 0.00001 0.00000 0.00018 0.00018 2.12628 R13 2.11614 -0.00039 0.00000 -0.00040 -0.00040 2.11574 R14 2.11337 0.00000 0.00000 0.00055 0.00055 2.11393 R15 2.12653 0.00001 0.00000 -0.00027 -0.00027 2.12626 R16 2.99605 -0.00021 0.00000 0.00315 0.00315 2.99921 R17 2.11615 0.00002 0.00000 -0.00073 -0.00073 2.11542 R18 2.12597 -0.00001 0.00000 0.00025 0.00025 2.12622 R19 2.05866 0.00002 0.00000 0.00029 0.00029 2.05895 R20 2.56720 0.00048 0.00000 0.00088 0.00083 2.56802 R21 2.81979 0.00004 0.00000 0.00053 0.00052 2.82031 R22 2.05905 0.00001 0.00000 0.00034 0.00034 2.05938 R23 2.82074 0.00007 0.00000 0.00032 0.00032 2.82107 R24 2.66532 0.00004 0.00000 0.00032 0.00033 2.66565 R25 2.30285 0.00026 0.00000 -0.00033 -0.00033 2.30252 R26 2.66479 0.00003 0.00000 0.00007 0.00007 2.66486 R27 2.30309 0.00000 0.00000 -0.00034 -0.00034 2.30275 A1 1.95792 0.00005 0.00000 -0.00032 -0.00045 1.95748 A2 1.94717 -0.00015 0.00000 0.00184 0.00187 1.94904 A3 1.94066 0.00012 0.00000 -0.00147 -0.00143 1.93923 A4 1.81383 0.00004 0.00000 0.00156 0.00166 1.81549 A5 1.91834 -0.00006 0.00000 -0.00174 -0.00176 1.91657 A6 1.88057 -0.00001 0.00000 0.00032 0.00030 1.88088 A7 2.07917 -0.00015 0.00000 0.00747 0.00749 2.08667 A8 2.09130 0.00031 0.00000 -0.00402 -0.00410 2.08720 A9 1.78049 0.00057 0.00000 -0.01221 -0.01230 1.76818 A10 2.11058 -0.00015 0.00000 -0.00365 -0.00361 2.10698 A11 1.80956 -0.00028 0.00000 0.00971 0.00964 1.81921 A12 1.05607 -0.00006 0.00000 -0.00360 -0.00347 1.05260 A13 2.07334 -0.00021 0.00000 0.00434 0.00434 2.07767 A14 2.09618 0.00029 0.00000 0.00070 0.00059 2.09678 A15 1.90237 0.00054 0.00000 -0.00947 -0.00953 1.89284 A16 2.11303 -0.00008 0.00000 -0.00533 -0.00525 2.10778 A17 1.69264 -0.00027 0.00000 0.01143 0.01138 1.70402 A18 1.08497 -0.00009 0.00000 -0.01246 -0.01232 1.07264 A19 1.95131 -0.00013 0.00000 0.00243 0.00222 1.95353 A20 1.82080 0.00018 0.00000 -0.00049 -0.00039 1.82041 A21 1.90050 -0.00016 0.00000 -0.00056 -0.00053 1.89997 A22 1.92753 0.00003 0.00000 -0.00056 -0.00051 1.92702 A23 1.96139 0.00024 0.00000 -0.00087 -0.00081 1.96059 A24 1.89638 -0.00017 0.00000 0.00004 0.00000 1.89638 A25 1.96591 0.00000 0.00000 -0.00308 -0.00299 1.96291 A26 1.92791 0.00000 0.00000 0.00243 0.00252 1.93042 A27 1.95315 -0.00001 0.00000 0.00394 0.00361 1.95677 A28 1.89014 -0.00001 0.00000 -0.00131 -0.00136 1.88878 A29 1.90080 0.00001 0.00000 -0.00129 -0.00119 1.89962 A30 1.81926 0.00001 0.00000 -0.00065 -0.00056 1.81871 A31 1.95702 0.00011 0.00000 -0.00227 -0.00248 1.95454 A32 1.94977 -0.00003 0.00000 0.00402 0.00411 1.95388 A33 1.94132 -0.00005 0.00000 -0.00204 -0.00201 1.93932 A34 1.92077 -0.00002 0.00000 0.00005 0.00007 1.92084 A35 1.80834 -0.00002 0.00000 -0.00061 -0.00050 1.80784 A36 1.88025 0.00001 0.00000 0.00056 0.00053 1.88078 A37 1.43501 -0.00030 0.00000 -0.02132 -0.02113 1.41389 A38 1.79145 0.00015 0.00000 -0.00207 -0.00247 1.78898 A39 1.57213 0.00032 0.00000 0.02496 0.02504 1.59716 A40 2.26297 0.00012 0.00000 -0.00167 -0.00186 2.26112 A41 2.13439 0.00001 0.00000 0.00220 0.00235 2.13674 A42 1.88308 -0.00014 0.00000 -0.00026 -0.00023 1.88285 A43 1.84853 -0.00028 0.00000 -0.00094 -0.00133 1.84719 A44 1.39185 -0.00008 0.00000 -0.00014 -0.00003 1.39181 A45 1.56836 0.00059 0.00000 -0.00576 -0.00553 1.56283 A46 2.25938 0.00008 0.00000 -0.00193 -0.00194 2.25744 A47 1.88208 -0.00001 0.00000 0.00050 0.00048 1.88256 A48 2.13864 -0.00010 0.00000 0.00201 0.00202 2.14066 A49 1.89197 0.00001 0.00000 -0.00075 -0.00075 1.89122 A50 2.35512 -0.00007 0.00000 0.00038 0.00037 2.35549 A51 2.03606 0.00006 0.00000 0.00039 0.00039 2.03645 A52 1.89196 0.00010 0.00000 -0.00033 -0.00036 1.89160 A53 2.35477 -0.00004 0.00000 0.00006 0.00007 2.35484 A54 2.03645 -0.00006 0.00000 0.00025 0.00025 2.03670 A55 1.87564 0.00004 0.00000 0.00088 0.00087 1.87651 D1 -0.63783 -0.00018 0.00000 -0.00760 -0.00762 -0.64545 D2 2.43434 0.00001 0.00000 -0.01105 -0.01112 2.42321 D3 1.33947 -0.00020 0.00000 -0.00058 -0.00080 1.33867 D4 1.38921 -0.00020 0.00000 -0.00465 -0.00460 1.38460 D5 -1.82182 0.00000 0.00000 -0.00810 -0.00811 -1.82992 D6 -2.91669 -0.00022 0.00000 0.00237 0.00222 -2.91446 D7 -2.79404 -0.00024 0.00000 -0.00400 -0.00393 -2.79797 D8 0.27812 -0.00004 0.00000 -0.00744 -0.00743 0.27069 D9 -0.81675 -0.00025 0.00000 0.00302 0.00290 -0.81385 D10 -0.26062 0.00002 0.00000 0.02379 0.02380 -0.23681 D11 1.82264 0.00009 0.00000 0.02409 0.02411 1.84675 D12 -2.43828 -0.00009 0.00000 0.02362 0.02368 -2.41460 D13 -2.36663 0.00015 0.00000 0.02078 0.02076 -2.34588 D14 -0.28338 0.00023 0.00000 0.02107 0.02106 -0.26231 D15 1.73889 0.00004 0.00000 0.02061 0.02063 1.75952 D16 1.90805 0.00016 0.00000 0.02037 0.02033 1.92839 D17 -2.29187 0.00024 0.00000 0.02067 0.02064 -2.27124 D18 -0.26961 0.00006 0.00000 0.02021 0.02021 -0.24940 D19 3.05358 0.00019 0.00000 -0.02517 -0.02525 3.02833 D20 -1.11353 0.00018 0.00000 -0.02724 -0.02727 -1.14080 D21 0.90503 0.00019 0.00000 -0.02414 -0.02417 0.88086 D22 -0.01780 -0.00002 0.00000 -0.02167 -0.02169 -0.03949 D23 2.09828 -0.00003 0.00000 -0.02375 -0.02371 2.07457 D24 -2.16634 -0.00003 0.00000 -0.02065 -0.02061 -2.18696 D25 1.09203 -0.00025 0.00000 -0.02046 -0.02043 1.07160 D26 -3.07508 -0.00026 0.00000 -0.02253 -0.02245 -3.09753 D27 -1.05652 -0.00025 0.00000 -0.01943 -0.01935 -1.07587 D28 2.96638 0.00013 0.00000 -0.04167 -0.04174 2.92464 D29 -1.06509 0.00020 0.00000 -0.04718 -0.04716 -1.11225 D30 0.82633 0.00015 0.00000 -0.04170 -0.04161 0.78472 D31 -1.14680 0.00010 0.00000 -0.03461 -0.03479 -1.18158 D32 1.10491 0.00017 0.00000 -0.04013 -0.04021 1.06471 D33 2.99634 0.00012 0.00000 -0.03464 -0.03466 2.96168 D34 0.91333 0.00007 0.00000 -0.04368 -0.04380 0.86953 D35 -3.11815 0.00014 0.00000 -0.04920 -0.04922 3.11582 D36 -1.22672 0.00009 0.00000 -0.04371 -0.04367 -1.27039 D37 0.92351 0.00015 0.00000 -0.00863 -0.00864 0.91487 D38 -1.09560 -0.00002 0.00000 -0.00914 -0.00918 -1.10478 D39 3.06689 0.00002 0.00000 -0.00819 -0.00827 3.05862 D40 -2.18031 0.00002 0.00000 0.00009 0.00014 -2.18018 D41 2.08376 -0.00015 0.00000 -0.00042 -0.00040 2.08336 D42 -0.03693 -0.00011 0.00000 0.00053 0.00051 -0.03642 D43 -0.98986 0.00022 0.00000 -0.01892 -0.01877 -1.00863 D44 -3.00896 0.00006 0.00000 -0.01943 -0.01931 -3.02828 D45 1.15353 0.00009 0.00000 -0.01848 -0.01840 1.13512 D46 -0.65555 -0.00022 0.00000 -0.02219 -0.02223 -0.67778 D47 -2.82114 -0.00026 0.00000 -0.02359 -0.02357 -2.84471 D48 1.36028 -0.00022 0.00000 -0.02566 -0.02567 1.33462 D49 2.44790 -0.00009 0.00000 -0.03086 -0.03093 2.41697 D50 0.28230 -0.00012 0.00000 -0.03227 -0.03227 0.25004 D51 -1.81946 -0.00008 0.00000 -0.03433 -0.03437 -1.85382 D52 1.37256 0.00017 0.00000 -0.02420 -0.02430 1.34826 D53 -0.79303 0.00013 0.00000 -0.02560 -0.02564 -0.81867 D54 -2.89479 0.00018 0.00000 -0.02767 -0.02774 -2.92253 D55 1.06133 -0.00015 0.00000 -0.03398 -0.03407 1.02726 D56 -2.98242 -0.00007 0.00000 -0.03601 -0.03609 -3.01851 D57 -0.83286 -0.00029 0.00000 -0.03269 -0.03280 -0.86566 D58 -1.09827 0.00001 0.00000 -0.04095 -0.04092 -1.13919 D59 1.14117 0.00009 0.00000 -0.04298 -0.04294 1.09823 D60 -2.99246 -0.00013 0.00000 -0.03965 -0.03965 -3.03211 D61 3.06343 -0.00006 0.00000 -0.03087 -0.03081 3.03262 D62 -0.98032 0.00001 0.00000 -0.03290 -0.03282 -1.01315 D63 1.16923 -0.00021 0.00000 -0.02958 -0.02954 1.13970 D64 -0.24282 0.00003 0.00000 0.03752 0.03750 -0.20532 D65 1.93885 0.00006 0.00000 0.04115 0.04109 1.97994 D66 -2.33797 0.00005 0.00000 0.04150 0.04148 -2.29649 D67 -2.42779 0.00003 0.00000 0.03966 0.03969 -2.38810 D68 -0.24612 0.00005 0.00000 0.04329 0.04328 -0.20283 D69 1.76025 0.00005 0.00000 0.04364 0.04367 1.80392 D70 1.84092 0.00003 0.00000 0.04207 0.04206 1.88297 D71 -2.26060 0.00006 0.00000 0.04569 0.04565 -2.21495 D72 -0.25423 0.00005 0.00000 0.04605 0.04603 -0.20820 D73 -0.02276 -0.00003 0.00000 0.03905 0.03890 0.01615 D74 -1.58847 0.00027 0.00000 0.04056 0.04058 -1.54789 D75 1.63722 0.00051 0.00000 0.03257 0.03253 1.66975 D76 1.55378 -0.00028 0.00000 0.00884 0.00867 1.56246 D77 -0.01193 0.00003 0.00000 0.01035 0.01035 -0.00158 D78 -3.06942 0.00027 0.00000 0.00236 0.00230 -3.06713 D79 -1.66747 -0.00040 0.00000 0.01287 0.01276 -1.65471 D80 3.05000 -0.00009 0.00000 0.01438 0.01444 3.06444 D81 -0.00749 0.00015 0.00000 0.00639 0.00638 -0.00110 D82 -1.80113 -0.00039 0.00000 -0.01261 -0.01233 -1.81347 D83 1.33536 -0.00015 0.00000 -0.01785 -0.01762 1.31774 D84 3.07123 -0.00024 0.00000 -0.00305 -0.00306 3.06817 D85 -0.07547 0.00000 0.00000 -0.00829 -0.00834 -0.08381 D86 0.00217 -0.00014 0.00000 -0.00652 -0.00657 -0.00440 D87 3.13866 0.00010 0.00000 -0.01176 -0.01185 3.12681 D88 1.87258 -0.00021 0.00000 -0.00712 -0.00740 1.86518 D89 -1.25927 -0.00032 0.00000 -0.00995 -0.01018 -1.26944 D90 0.01045 -0.00011 0.00000 -0.00425 -0.00419 0.00626 D91 -3.12140 -0.00022 0.00000 -0.00707 -0.00697 -3.12836 D92 -3.05413 0.00010 0.00000 -0.01134 -0.01136 -3.06550 D93 0.09721 -0.00001 0.00000 -0.01416 -0.01414 0.08307 D94 -0.00890 0.00003 0.00000 0.00009 0.00000 -0.00891 D95 3.12497 0.00011 0.00000 0.00233 0.00220 3.12717 D96 0.00442 0.00006 0.00000 0.00374 0.00383 0.00824 D97 -3.13313 -0.00012 0.00000 0.00790 0.00802 -3.12511 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.101873 0.001800 NO RMS Displacement 0.030882 0.001200 NO Predicted change in Energy=-3.411579D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570407 -0.795936 -0.754552 2 6 0 1.512440 -1.307924 0.081387 3 6 0 1.557155 1.372221 -0.013189 4 6 0 2.700474 0.777460 -0.655544 5 1 0 3.577561 -1.173602 -0.427532 6 1 0 2.422161 -1.098760 -1.825056 7 1 0 3.626808 0.941485 -0.038271 8 1 0 2.875506 1.191389 -1.680986 9 6 0 1.268625 -0.706663 1.365781 10 1 0 0.353664 -1.115824 1.862563 11 1 0 2.144801 -0.870492 2.052429 12 6 0 1.137834 0.872221 1.271222 13 1 0 0.093093 1.186583 1.521851 14 1 0 1.813737 1.242885 2.090805 15 1 0 0.992050 2.162807 -0.518346 16 1 0 0.860656 -2.103476 -0.297150 17 6 0 -0.685119 -0.664907 -1.385876 18 1 0 -1.150985 -1.339445 -0.668179 19 6 0 -0.644513 0.693383 -1.396617 20 1 0 -1.071573 1.402940 -0.688263 21 6 0 0.030362 1.121360 -2.657554 22 6 0 -0.039246 -1.152546 -2.639848 23 8 0 0.376823 -0.033296 -3.390037 24 8 0 0.331137 2.193602 -3.151951 25 8 0 0.196904 -2.249127 -3.115908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442297 0.000000 3 C 2.505435 2.682186 0.000000 4 C 1.581864 2.510641 1.439980 0.000000 5 H 1.124249 2.131142 3.276422 2.151259 0.000000 6 H 1.122345 2.122703 3.183842 2.228322 1.814835 7 H 2.155847 3.089452 2.114150 1.125178 2.151173 8 H 2.213780 3.348204 2.133611 1.119600 2.767166 9 C 2.489663 1.438968 2.511288 2.887659 2.960607 10 H 3.444644 2.133601 3.340240 3.928474 3.954919 11 H 2.840042 2.115711 3.105135 3.218328 2.880084 12 C 2.989778 2.511786 1.440674 2.482590 3.608798 13 H 3.905058 3.211238 2.129386 3.421530 4.638112 14 H 3.581256 3.261160 2.123524 2.923244 3.910563 15 H 3.361720 3.560402 1.095241 2.203798 4.221936 16 H 2.200483 1.095909 3.556152 3.437029 2.874585 17 C 3.318763 2.719485 3.325951 3.751806 4.398595 18 H 3.761863 2.767070 3.887951 4.394904 4.737570 19 C 3.600837 3.292746 2.687384 3.427126 4.717061 20 H 4.254817 3.823385 2.714199 3.823694 5.321748 21 C 3.708000 3.949655 3.063771 3.354968 4.777287 22 C 3.239104 3.136398 3.977723 3.894669 4.239821 23 O 3.512720 3.868473 3.843405 3.678876 4.507933 24 O 4.438377 4.910259 3.468373 3.721729 5.412929 25 O 3.649833 3.583182 4.958962 4.634812 4.451176 6 7 8 9 10 6 H 0.000000 7 H 2.967554 0.000000 8 H 2.339030 1.823573 0.000000 9 C 3.415528 3.201373 3.932869 0.000000 10 H 4.228180 4.308035 4.923379 1.118641 0.000000 11 H 3.894088 3.138572 4.327085 1.125170 1.817803 12 C 3.888599 2.813283 3.440480 1.587111 2.217415 13 H 4.674306 3.870555 4.242642 2.233968 2.342021 14 H 4.602982 2.812656 3.918726 2.150242 2.783418 15 H 3.793485 2.943476 2.417187 3.443877 4.101913 16 H 2.404631 4.121942 4.102531 2.209721 2.428345 17 C 3.168012 4.794711 4.026286 3.374978 3.440167 18 H 3.763465 5.331673 4.862461 3.223650 2.952732 19 C 3.577685 4.488969 3.566428 3.640202 3.858995 20 H 4.444882 4.765524 4.075498 3.761124 3.857744 21 C 3.367891 4.452799 3.008892 4.589356 5.053808 22 C 2.593319 4.959145 3.861246 4.237264 4.519672 23 O 2.787075 4.769375 3.265597 4.885339 5.363041 24 O 4.119792 4.703642 3.105155 5.449801 6.008175 25 O 2.818051 5.605006 4.590322 4.859354 5.108241 11 12 13 14 15 11 H 0.000000 12 C 2.159007 0.000000 13 H 2.953400 1.119430 0.000000 14 H 2.139494 1.125145 1.813145 0.000000 15 H 4.139881 2.211203 2.433833 2.886017 0.000000 16 H 2.947847 3.375114 3.836979 4.220050 4.274033 17 C 4.457875 3.570167 3.533908 4.687351 3.400216 18 H 4.299282 3.727121 3.567180 4.803123 4.108626 19 C 4.703391 3.213427 3.050371 4.301983 2.368312 20 H 4.798431 3.000455 2.507561 4.009221 2.205631 21 C 5.533738 4.089480 4.180385 5.073668 2.566255 22 C 5.183346 4.558692 4.775854 5.617002 4.068895 23 O 5.783344 4.808995 5.069048 5.808010 3.667148 24 O 6.305840 4.686286 4.786981 5.530683 2.715443 25 O 5.692683 5.465810 5.772667 6.474423 5.181191 16 17 18 19 20 16 H 0.000000 17 C 2.375758 0.000000 18 H 2.183599 1.089551 0.000000 19 C 3.361068 1.358939 2.218000 0.000000 20 H 4.022615 2.216303 2.743607 1.089778 0.000000 21 C 4.081723 2.306475 3.377685 1.492844 2.274127 22 C 2.683715 1.492445 2.271206 2.306388 3.377113 23 O 3.753090 2.354425 3.383597 2.354764 3.385292 24 O 5.186054 3.510395 4.565986 2.506741 2.943213 25 O 2.899513 2.506139 2.938657 3.510315 4.565094 21 22 23 24 25 21 C 0.000000 22 C 2.275040 0.000000 23 O 1.410602 1.410183 0.000000 24 O 1.218441 3.405311 2.240055 0.000000 25 O 3.405584 1.218560 2.239960 4.444902 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.106303 0.808216 1.411835 2 6 0 1.408593 1.369758 0.118193 3 6 0 1.443112 -1.312205 0.120487 4 6 0 1.310102 -0.760140 1.443769 5 1 0 1.806610 1.190058 2.204111 6 1 0 0.059920 1.062359 1.728303 7 1 0 2.261468 -0.904987 2.026818 8 1 0 0.465920 -1.223244 2.015080 9 6 0 2.498378 0.831630 -0.652141 10 1 0 2.555431 1.273143 -1.678382 11 1 0 3.479569 1.018025 -0.133942 12 6 0 2.418285 -0.748476 -0.777728 13 1 0 2.225265 -1.039763 -1.841221 14 1 0 3.457714 -1.087650 -0.512210 15 1 0 0.779697 -2.119467 -0.207784 16 1 0 0.764040 2.153639 -0.295449 17 6 0 -0.811706 0.682288 -1.293636 18 1 0 -0.377787 1.394430 -1.994842 19 6 0 -0.752959 -0.675379 -1.291518 20 1 0 -0.258786 -1.346596 -1.993570 21 6 0 -1.603638 -1.168771 -0.168357 22 6 0 -1.702913 1.104097 -0.173270 23 8 0 -2.170087 -0.053237 0.483193 24 8 0 -1.887776 -2.266010 0.278778 25 8 0 -2.079687 2.174739 0.270188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1614589 0.7274502 0.5938324 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.4141612121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.011147 0.000859 0.003746 Ang= 1.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.659271763260E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264650 -0.000273905 0.000273861 2 6 -0.000267061 -0.000329097 -0.000391110 3 6 -0.000632577 0.000852019 -0.000070966 4 6 0.000853632 0.000670477 0.000659516 5 1 -0.000068958 0.000130327 0.000439458 6 1 0.000545704 -0.000347566 -0.000097834 7 1 0.000254483 0.000192921 -0.000357442 8 1 0.000199132 -0.000070277 0.000171281 9 6 -0.000136706 -0.000471098 0.000121443 10 1 0.000056039 -0.000079802 0.000006641 11 1 0.000028061 0.000106193 -0.000071477 12 6 0.000877051 -0.000782087 0.000054877 13 1 -0.000013582 0.000000509 -0.000039908 14 1 -0.000002924 -0.000100556 0.000019371 15 1 -0.000027920 0.000110419 -0.000303657 16 1 -0.000250952 0.000317301 -0.000088745 17 6 -0.000215469 0.001099773 0.000313758 18 1 0.000001494 0.000002988 -0.000140332 19 6 -0.000482190 -0.001115641 -0.000251180 20 1 0.000170671 0.000174112 -0.000222797 21 6 -0.000389631 -0.000623483 0.000057372 22 6 0.000199548 0.000250837 0.000444767 23 8 -0.000055663 0.000010267 -0.000132056 24 8 -0.000213547 0.000321127 -0.000255875 25 8 -0.000163985 -0.000045757 -0.000138965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001115641 RMS 0.000371476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000921602 RMS 0.000244264 Search for a saddle point. Step number 52 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00945 0.00079 0.00154 0.00204 0.00866 Eigenvalues --- 0.00982 0.01345 0.01582 0.01967 0.02353 Eigenvalues --- 0.02589 0.03020 0.03183 0.03353 0.03634 Eigenvalues --- 0.03721 0.03792 0.04031 0.04181 0.04509 Eigenvalues --- 0.04775 0.05159 0.05272 0.05652 0.05984 Eigenvalues --- 0.06211 0.06429 0.06756 0.06954 0.07479 Eigenvalues --- 0.07581 0.08589 0.08929 0.09576 0.10135 Eigenvalues --- 0.11552 0.12720 0.13178 0.14516 0.17009 Eigenvalues --- 0.17865 0.22405 0.26389 0.26925 0.28754 Eigenvalues --- 0.31490 0.31655 0.31859 0.31972 0.33234 Eigenvalues --- 0.33707 0.34759 0.35101 0.35395 0.35509 Eigenvalues --- 0.36105 0.37774 0.38699 0.38957 0.41145 Eigenvalues --- 0.43591 0.46516 0.47336 0.53080 0.59094 Eigenvalues --- 0.67465 1.06218 1.19923 1.29252 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D23 D24 1 -0.52106 -0.47203 -0.17695 -0.17297 -0.16816 A12 D40 D5 D51 D42 1 0.16637 -0.16500 0.16089 0.15497 -0.15142 RFO step: Lambda0=1.583903393D-05 Lambda=-9.92302158D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02091392 RMS(Int)= 0.00016791 Iteration 2 RMS(Cart)= 0.00023273 RMS(Int)= 0.00006141 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72555 0.00013 0.00000 0.00193 0.00196 2.72751 R2 2.98929 0.00080 0.00000 0.00053 0.00051 2.98980 R3 2.12452 0.00002 0.00000 -0.00013 -0.00013 2.12439 R4 2.12092 0.00012 0.00000 0.00141 0.00141 2.12234 R5 2.71926 -0.00036 0.00000 -0.00076 -0.00081 2.71845 R6 2.07097 -0.00005 0.00000 0.00050 0.00050 2.07146 R7 5.13908 0.00034 0.00000 -0.02798 -0.02801 5.11107 R8 2.72117 0.00059 0.00000 0.00259 0.00256 2.72372 R9 2.72248 0.00023 0.00000 0.00104 0.00106 2.72354 R10 2.06971 0.00023 0.00000 -0.00006 -0.00006 2.06964 R11 5.07842 0.00092 0.00000 0.00145 0.00150 5.07992 R12 2.12628 0.00004 0.00000 -0.00002 -0.00002 2.12626 R13 2.11574 -0.00015 0.00000 0.00155 0.00155 2.11728 R14 2.11393 -0.00001 0.00000 -0.00010 -0.00010 2.11383 R15 2.12626 -0.00004 0.00000 -0.00011 -0.00011 2.12616 R16 2.99921 -0.00021 0.00000 0.00084 0.00081 3.00001 R17 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 R18 2.12622 -0.00002 0.00000 -0.00023 -0.00023 2.12598 R19 2.05895 -0.00009 0.00000 -0.00005 -0.00005 2.05890 R20 2.56802 -0.00066 0.00000 -0.00050 -0.00044 2.56758 R21 2.82031 -0.00014 0.00000 -0.00027 -0.00027 2.82004 R22 2.05938 -0.00010 0.00000 -0.00020 -0.00020 2.05918 R23 2.82107 -0.00009 0.00000 -0.00116 -0.00115 2.81991 R24 2.66565 -0.00025 0.00000 -0.00096 -0.00096 2.66469 R25 2.30252 0.00033 0.00000 0.00019 0.00019 2.30271 R26 2.66486 -0.00020 0.00000 -0.00007 -0.00007 2.66479 R27 2.30275 0.00006 0.00000 0.00016 0.00016 2.30291 A1 1.95748 0.00026 0.00000 0.00227 0.00218 1.95966 A2 1.94904 -0.00027 0.00000 0.00093 0.00095 1.94999 A3 1.93923 0.00012 0.00000 -0.00300 -0.00297 1.93625 A4 1.81549 0.00007 0.00000 0.00073 0.00078 1.81628 A5 1.91657 -0.00018 0.00000 0.00068 0.00069 1.91726 A6 1.88088 -0.00001 0.00000 -0.00148 -0.00149 1.87938 A7 2.08667 -0.00025 0.00000 0.00285 0.00301 2.08967 A8 2.08720 0.00040 0.00000 -0.00330 -0.00343 2.08377 A9 1.76818 0.00061 0.00000 0.02388 0.02389 1.79207 A10 2.10698 -0.00014 0.00000 0.00079 0.00074 2.10772 A11 1.81921 -0.00027 0.00000 -0.02341 -0.02352 1.79569 A12 1.05260 -0.00008 0.00000 0.00258 0.00283 1.05543 A13 2.07767 -0.00051 0.00000 -0.00725 -0.00713 2.07054 A14 2.09678 0.00030 0.00000 -0.00061 -0.00075 2.09603 A15 1.89284 0.00074 0.00000 0.02127 0.02116 1.91400 A16 2.10778 0.00022 0.00000 0.00805 0.00807 2.11585 A17 1.70402 -0.00041 0.00000 -0.01803 -0.01797 1.68605 A18 1.07264 0.00004 0.00000 0.00555 0.00573 1.07837 A19 1.95353 -0.00046 0.00000 -0.00488 -0.00509 1.94844 A20 1.82041 0.00033 0.00000 0.00192 0.00199 1.82240 A21 1.89997 -0.00003 0.00000 0.00016 0.00022 1.90019 A22 1.92702 0.00014 0.00000 -0.00183 -0.00178 1.92524 A23 1.96059 0.00029 0.00000 0.00462 0.00468 1.96527 A24 1.89638 -0.00027 0.00000 -0.00012 -0.00015 1.89623 A25 1.96291 -0.00001 0.00000 -0.00027 -0.00020 1.96271 A26 1.93042 0.00004 0.00000 0.00053 0.00055 1.93098 A27 1.95677 -0.00009 0.00000 -0.00104 -0.00122 1.95554 A28 1.88878 0.00000 0.00000 0.00025 0.00023 1.88900 A29 1.89962 0.00004 0.00000 0.00162 0.00163 1.90125 A30 1.81871 0.00003 0.00000 -0.00109 -0.00098 1.81773 A31 1.95454 0.00043 0.00000 0.00218 0.00212 1.95665 A32 1.95388 -0.00014 0.00000 -0.00048 -0.00048 1.95340 A33 1.93932 -0.00005 0.00000 -0.00031 -0.00028 1.93903 A34 1.92084 -0.00030 0.00000 -0.00216 -0.00216 1.91868 A35 1.80784 -0.00002 0.00000 -0.00053 -0.00048 1.80735 A36 1.88078 0.00008 0.00000 0.00127 0.00126 1.88204 A37 1.41389 -0.00030 0.00000 0.01365 0.01375 1.42764 A38 1.78898 0.00029 0.00000 -0.00009 -0.00023 1.78875 A39 1.59716 0.00018 0.00000 -0.01481 -0.01483 1.58233 A40 2.26112 0.00019 0.00000 0.00078 0.00073 2.26184 A41 2.13674 -0.00014 0.00000 -0.00074 -0.00068 2.13606 A42 1.88285 -0.00006 0.00000 -0.00017 -0.00017 1.88268 A43 1.84719 -0.00010 0.00000 0.00192 0.00180 1.84900 A44 1.39181 -0.00009 0.00000 -0.00029 -0.00029 1.39152 A45 1.56283 0.00042 0.00000 -0.00166 -0.00155 1.56128 A46 2.25744 0.00012 0.00000 0.00067 0.00070 2.25813 A47 1.88256 0.00001 0.00000 -0.00027 -0.00030 1.88225 A48 2.14066 -0.00015 0.00000 -0.00040 -0.00040 2.14026 A49 1.89122 0.00016 0.00000 0.00098 0.00100 1.89222 A50 2.35549 -0.00012 0.00000 -0.00070 -0.00071 2.35479 A51 2.03645 -0.00004 0.00000 -0.00029 -0.00030 2.03616 A52 1.89160 0.00021 0.00000 0.00028 0.00028 1.89189 A53 2.35484 -0.00008 0.00000 -0.00012 -0.00012 2.35471 A54 2.03670 -0.00013 0.00000 -0.00017 -0.00017 2.03653 A55 1.87651 -0.00032 0.00000 -0.00083 -0.00082 1.87569 D1 -0.64545 -0.00034 0.00000 0.01340 0.01337 -0.63208 D2 2.42321 -0.00015 0.00000 0.01860 0.01854 2.44175 D3 1.33867 -0.00036 0.00000 0.00257 0.00251 1.34118 D4 1.38460 -0.00026 0.00000 0.01639 0.01638 1.40099 D5 -1.82992 -0.00007 0.00000 0.02159 0.02155 -1.80837 D6 -2.91446 -0.00028 0.00000 0.00555 0.00553 -2.90894 D7 -2.79797 -0.00038 0.00000 0.01308 0.01309 -2.78488 D8 0.27069 -0.00019 0.00000 0.01828 0.01826 0.28895 D9 -0.81385 -0.00039 0.00000 0.00224 0.00223 -0.81162 D10 -0.23681 -0.00007 0.00000 -0.01756 -0.01755 -0.25437 D11 1.84675 0.00006 0.00000 -0.02112 -0.02111 1.82563 D12 -2.41460 -0.00009 0.00000 -0.02021 -0.02018 -2.43478 D13 -2.34588 0.00008 0.00000 -0.02035 -0.02036 -2.36623 D14 -0.26231 0.00021 0.00000 -0.02391 -0.02392 -0.28623 D15 1.75952 0.00005 0.00000 -0.02300 -0.02298 1.73654 D16 1.92839 0.00013 0.00000 -0.01932 -0.01934 1.90904 D17 -2.27124 0.00026 0.00000 -0.02288 -0.02291 -2.29414 D18 -0.24940 0.00011 0.00000 -0.02197 -0.02197 -0.27137 D19 3.02833 0.00028 0.00000 -0.01015 -0.01017 3.01815 D20 -1.14080 0.00030 0.00000 -0.00963 -0.00963 -1.15043 D21 0.88086 0.00031 0.00000 -0.01129 -0.01125 0.86961 D22 -0.03949 0.00007 0.00000 -0.01524 -0.01524 -0.05473 D23 2.07457 0.00009 0.00000 -0.01472 -0.01469 2.05987 D24 -2.18696 0.00010 0.00000 -0.01638 -0.01631 -2.20327 D25 1.07160 -0.00017 0.00000 -0.02482 -0.02477 1.04682 D26 -3.09753 -0.00015 0.00000 -0.02431 -0.02423 -3.12176 D27 -1.07587 -0.00014 0.00000 -0.02596 -0.02585 -1.10172 D28 2.92464 0.00016 0.00000 0.02164 0.02169 2.94634 D29 -1.11225 0.00030 0.00000 0.02460 0.02468 -1.08757 D30 0.78472 0.00031 0.00000 0.02081 0.02093 0.80564 D31 -1.18158 0.00004 0.00000 0.02568 0.02556 -1.15602 D32 1.06471 0.00018 0.00000 0.02864 0.02855 1.09325 D33 2.96168 0.00019 0.00000 0.02485 0.02479 2.98647 D34 0.86953 0.00002 0.00000 0.03851 0.03846 0.90799 D35 3.11582 0.00016 0.00000 0.04147 0.04144 -3.12592 D36 -1.27039 0.00017 0.00000 0.03768 0.03769 -1.23271 D37 0.91487 0.00017 0.00000 0.01783 0.01782 0.93270 D38 -1.10478 -0.00004 0.00000 0.01956 0.01954 -1.08524 D39 3.05862 0.00000 0.00000 0.01783 0.01778 3.07640 D40 -2.18018 0.00000 0.00000 0.01287 0.01290 -2.16728 D41 2.08336 -0.00021 0.00000 0.01460 0.01461 2.09797 D42 -0.03642 -0.00017 0.00000 0.01287 0.01285 -0.02358 D43 -1.00863 0.00045 0.00000 0.02965 0.02973 -0.97890 D44 -3.02828 0.00023 0.00000 0.03138 0.03145 -2.99683 D45 1.13512 0.00028 0.00000 0.02965 0.02968 1.16481 D46 -0.67778 -0.00047 0.00000 -0.01562 -0.01568 -0.69346 D47 -2.84471 -0.00029 0.00000 -0.01406 -0.01407 -2.85878 D48 1.33462 -0.00026 0.00000 -0.01513 -0.01515 1.31946 D49 2.41697 -0.00030 0.00000 -0.01086 -0.01094 2.40603 D50 0.25004 -0.00012 0.00000 -0.00931 -0.00933 0.24070 D51 -1.85382 -0.00009 0.00000 -0.01038 -0.01042 -1.86424 D52 1.34826 -0.00006 0.00000 -0.00507 -0.00509 1.34317 D53 -0.81867 0.00012 0.00000 -0.00352 -0.00348 -0.82216 D54 -2.92253 0.00015 0.00000 -0.00459 -0.00457 -2.92710 D55 1.02726 -0.00015 0.00000 0.00304 0.00289 1.03015 D56 -3.01851 -0.00005 0.00000 0.00366 0.00354 -3.01497 D57 -0.86566 -0.00028 0.00000 0.00366 0.00352 -0.86215 D58 -1.13919 0.00034 0.00000 0.01183 0.01181 -1.12738 D59 1.09823 0.00045 0.00000 0.01245 0.01246 1.11069 D60 -3.03211 0.00021 0.00000 0.01245 0.01244 -3.01968 D61 3.03262 -0.00014 0.00000 -0.00647 -0.00643 3.02619 D62 -1.01315 -0.00003 0.00000 -0.00586 -0.00578 -1.01893 D63 1.13970 -0.00026 0.00000 -0.00586 -0.00581 1.13389 D64 -0.20532 0.00005 0.00000 0.01112 0.01115 -0.19417 D65 1.97994 -0.00005 0.00000 0.01046 0.01045 1.99039 D66 -2.29649 -0.00010 0.00000 0.01071 0.01070 -2.28579 D67 -2.38810 0.00010 0.00000 0.01101 0.01107 -2.37703 D68 -0.20283 0.00000 0.00000 0.01035 0.01036 -0.19247 D69 1.80392 -0.00005 0.00000 0.01059 0.01062 1.81453 D70 1.88297 0.00006 0.00000 0.01054 0.01058 1.89355 D71 -2.21495 -0.00003 0.00000 0.00989 0.00987 -2.20507 D72 -0.20820 -0.00009 0.00000 0.01013 0.01013 -0.19807 D73 0.01615 0.00000 0.00000 -0.01485 -0.01498 0.00117 D74 -1.54789 0.00017 0.00000 -0.01623 -0.01626 -1.56415 D75 1.66975 0.00043 0.00000 -0.01609 -0.01615 1.65360 D76 1.56246 -0.00012 0.00000 0.00315 0.00306 1.56552 D77 -0.00158 0.00005 0.00000 0.00177 0.00177 0.00020 D78 -3.06713 0.00030 0.00000 0.00191 0.00189 -3.06524 D79 -1.65471 -0.00028 0.00000 0.00123 0.00117 -1.65354 D80 3.06444 -0.00011 0.00000 -0.00014 -0.00012 3.06432 D81 -0.00110 0.00015 0.00000 -0.00001 0.00000 -0.00111 D82 -1.81347 -0.00047 0.00000 0.00465 0.00475 -1.80871 D83 1.31774 -0.00015 0.00000 0.00290 0.00298 1.32072 D84 3.06817 -0.00024 0.00000 -0.00214 -0.00214 3.06603 D85 -0.08381 0.00009 0.00000 -0.00390 -0.00391 -0.08772 D86 -0.00440 -0.00011 0.00000 -0.00047 -0.00049 -0.00489 D87 3.12681 0.00021 0.00000 -0.00222 -0.00226 3.12455 D88 1.86518 -0.00011 0.00000 0.00193 0.00186 1.86703 D89 -1.26944 -0.00019 0.00000 0.00244 0.00238 -1.26707 D90 0.00626 -0.00014 0.00000 0.00049 0.00050 0.00675 D91 -3.12836 -0.00022 0.00000 0.00099 0.00102 -3.12735 D92 -3.06550 0.00008 0.00000 0.00055 0.00055 -3.06495 D93 0.08307 0.00000 0.00000 0.00106 0.00106 0.08413 D94 -0.00891 0.00007 0.00000 -0.00077 -0.00079 -0.00970 D95 3.12717 0.00013 0.00000 -0.00117 -0.00121 3.12596 D96 0.00824 0.00002 0.00000 0.00076 0.00079 0.00903 D97 -3.12511 -0.00024 0.00000 0.00215 0.00219 -3.12292 Item Value Threshold Converged? Maximum Force 0.000922 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.095964 0.001800 NO RMS Displacement 0.020932 0.001200 NO Predicted change in Energy=-4.308707D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583319 -0.781307 -0.764139 2 6 0 1.517561 -1.301714 0.058388 3 6 0 1.563891 1.379149 -0.018820 4 6 0 2.721826 0.790094 -0.643032 5 1 0 3.587063 -1.169858 -0.439636 6 1 0 2.437470 -1.069532 -1.839775 7 1 0 3.632207 0.942294 0.000432 8 1 0 2.926288 1.215292 -1.659270 9 6 0 1.254706 -0.710918 1.343405 10 1 0 0.329818 -1.120608 1.820875 11 1 0 2.118389 -0.883747 2.043450 12 6 0 1.133933 0.869769 1.258998 13 1 0 0.088717 1.186311 1.504866 14 1 0 1.806520 1.230100 2.085715 15 1 0 1.006095 2.169883 -0.531735 16 1 0 0.877604 -2.101185 -0.332628 17 6 0 -0.693964 -0.664352 -1.362219 18 1 0 -1.161124 -1.331130 -0.638184 19 6 0 -0.647395 0.693367 -1.384920 20 1 0 -1.068337 1.411443 -0.681670 21 6 0 0.024265 1.106770 -2.651699 22 6 0 -0.055127 -1.165446 -2.614321 23 8 0 0.362453 -0.054734 -3.376195 24 8 0 0.328487 2.173625 -3.155795 25 8 0 0.176098 -2.267230 -3.080912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443334 0.000000 3 C 2.502460 2.682375 0.000000 4 C 1.582136 2.513545 1.441333 0.000000 5 H 1.124178 2.132662 3.281424 2.152072 0.000000 6 H 1.123093 2.122066 3.174123 2.229633 1.814392 7 H 2.157670 3.083935 2.114034 1.125168 2.157981 8 H 2.214790 3.357109 2.138703 1.120418 2.759179 9 C 2.492370 1.438542 2.513888 2.889881 2.971489 10 H 3.446112 2.133048 3.340090 3.929800 3.965095 11 H 2.847668 2.115695 3.111451 3.222277 2.899065 12 C 2.986613 2.510772 1.441233 2.479007 3.614316 13 H 3.904221 3.213124 2.129541 3.421070 4.644463 14 H 3.573632 3.256323 2.123712 2.911607 3.912483 15 H 3.354277 3.558347 1.095207 2.204527 4.221818 16 H 2.199486 1.096171 3.561206 3.443399 2.867052 17 C 3.333461 2.704663 3.328442 3.781569 4.408388 18 H 3.786690 2.767929 3.892933 4.424581 4.755072 19 C 3.605211 3.278799 2.688180 3.451290 4.721843 20 H 4.260228 3.820442 2.714597 3.840951 5.328643 21 C 3.698172 3.921135 3.062138 3.378145 4.771770 22 C 3.245324 3.104076 3.979046 3.927033 4.242030 23 O 3.504709 3.832178 3.843363 3.708174 4.501664 24 O 4.419944 4.880866 3.463817 3.735801 5.401362 25 O 3.656517 3.547809 4.959684 4.665965 4.451432 6 7 8 9 10 6 H 0.000000 7 H 2.976777 0.000000 8 H 2.343490 1.824133 0.000000 9 C 3.414699 3.192052 3.939610 0.000000 10 H 4.224354 4.298296 4.930466 1.118589 0.000000 11 H 3.900740 3.130494 4.332298 1.125114 1.817864 12 C 3.881043 2.798325 3.442124 1.587539 2.218987 13 H 4.668200 3.857355 4.250225 2.232728 2.340912 14 H 4.593025 2.786462 3.908838 2.150133 2.788659 15 H 3.775396 2.947310 2.422751 3.446298 4.101153 16 H 2.401870 4.118438 4.117779 2.210008 2.428822 17 C 3.193448 4.811848 4.089930 3.334649 3.374668 18 H 3.802911 5.343436 4.922786 3.185528 2.883434 19 C 3.582053 4.505125 3.622000 3.610230 3.810849 20 H 4.448272 4.772890 4.117184 3.741907 3.824768 21 C 3.349488 4.480859 3.068946 4.558380 5.005846 22 C 2.611927 4.987578 3.933049 4.193549 4.452095 23 O 2.774183 4.804889 3.336772 4.847815 5.305344 24 O 4.086292 4.732072 3.147469 5.424137 5.968183 25 O 2.844065 5.633863 4.659675 4.812493 5.036456 11 12 13 14 15 11 H 0.000000 12 C 2.158550 0.000000 13 H 2.948692 1.119431 0.000000 14 H 2.137147 1.125022 1.813877 0.000000 15 H 4.146497 2.216611 2.440644 2.893945 0.000000 16 H 2.944053 3.380169 3.847903 4.220039 4.277637 17 C 4.422222 3.544786 3.501103 4.661504 3.407755 18 H 4.259873 3.702774 3.534441 4.773513 4.118891 19 C 4.678736 3.192890 3.022534 4.284283 2.375300 20 H 4.780105 2.984894 2.484029 3.994510 2.213816 21 C 5.512889 4.071988 4.157826 5.063076 2.566797 22 C 5.147656 4.534155 4.745435 5.594167 4.072810 23 O 5.757006 4.789039 5.043796 5.793840 3.667990 24 O 6.291536 4.673241 4.770119 5.527047 2.710140 25 O 5.652045 5.439948 5.741424 6.448537 5.184127 16 17 18 19 20 16 H 0.000000 17 C 2.365243 0.000000 18 H 2.200628 1.089522 0.000000 19 C 3.352978 1.358707 2.218134 0.000000 20 H 4.030765 2.216354 2.744486 1.089671 0.000000 21 C 4.049352 2.305534 3.376796 1.492233 2.273240 22 C 2.636611 1.492302 2.270638 2.305948 3.376698 23 O 3.703598 2.354516 3.383368 2.354703 3.384863 24 O 5.152261 3.509477 4.565152 2.505895 2.941655 25 O 2.841258 2.506019 2.937919 3.509939 4.564824 21 22 23 24 25 21 C 0.000000 22 C 2.273910 0.000000 23 O 1.410092 1.410144 0.000000 24 O 1.218541 3.404372 2.239490 0.000000 25 O 3.404579 1.218647 2.239879 4.444100 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107191 0.781723 1.430873 2 6 0 1.375962 1.370165 0.140637 3 6 0 1.453293 -1.310828 0.102812 4 6 0 1.350157 -0.781622 1.439503 5 1 0 1.806876 1.171305 2.219823 6 1 0 0.058441 1.006528 1.763927 7 1 0 2.324720 -0.910628 1.986849 8 1 0 0.537278 -1.271447 2.035017 9 6 0 2.455720 0.863437 -0.663572 10 1 0 2.477100 1.317875 -1.685467 11 1 0 3.446263 1.063083 -0.168749 12 6 0 2.403495 -0.717046 -0.803660 13 1 0 2.198972 -0.999322 -1.867435 14 1 0 3.453215 -1.038368 -0.557665 15 1 0 0.790872 -2.121214 -0.219603 16 1 0 0.713408 2.155668 -0.240937 17 6 0 -0.814579 0.687157 -1.291225 18 1 0 -0.388722 1.404990 -1.991524 19 6 0 -0.750801 -0.670043 -1.296357 20 1 0 -0.258290 -1.336366 -2.004051 21 6 0 -1.593355 -1.171686 -0.171538 22 6 0 -1.701261 1.099650 -0.164010 23 8 0 -2.161198 -0.062640 0.488711 24 8 0 -1.870061 -2.272499 0.271731 25 8 0 -2.078125 2.166697 0.288188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1572334 0.7314232 0.5978020 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.6920900670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.005312 -0.002946 -0.003189 Ang= -0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.663385221861E-02 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000467696 0.000085157 0.000009388 2 6 0.000008026 -0.000507447 -0.001012445 3 6 0.000399513 0.000232827 -0.000135965 4 6 0.000032279 0.000064514 0.000427487 5 1 -0.000114305 0.000228132 0.000575333 6 1 0.000557614 -0.000186206 0.000215933 7 1 0.000286963 0.000125659 -0.000457076 8 1 -0.000199855 -0.000352397 0.000894100 9 6 0.000340841 0.000000311 -0.000082396 10 1 0.000039136 -0.000064816 0.000027152 11 1 0.000035343 0.000067273 -0.000010360 12 6 0.000075738 -0.000232948 -0.000203282 13 1 0.000023983 0.000014182 0.000044646 14 1 0.000007367 0.000038156 -0.000018703 15 1 -0.000197547 -0.000107489 0.000072053 16 1 -0.000204272 0.000207789 0.000065465 17 6 -0.000040959 0.000417685 0.000406243 18 1 0.000062416 0.000012928 -0.000016042 19 6 -0.000319412 -0.000410286 -0.000014340 20 1 0.000145369 0.000188309 -0.000174500 21 6 -0.000306546 0.000165415 -0.000086011 22 6 0.000295963 -0.000023103 0.000169925 23 8 -0.000027381 -0.000364984 -0.000207719 24 8 -0.000214706 0.000465746 -0.000336970 25 8 -0.000217874 -0.000064404 -0.000151916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012445 RMS 0.000281693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000981169 RMS 0.000208104 Search for a saddle point. Step number 53 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 40 41 42 43 44 45 46 47 48 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00922 0.00082 0.00173 0.00222 0.00828 Eigenvalues --- 0.00947 0.01337 0.01550 0.01960 0.02351 Eigenvalues --- 0.02590 0.03016 0.03184 0.03350 0.03634 Eigenvalues --- 0.03721 0.03793 0.04023 0.04179 0.04507 Eigenvalues --- 0.04773 0.05154 0.05258 0.05643 0.05982 Eigenvalues --- 0.06208 0.06426 0.06756 0.06945 0.07478 Eigenvalues --- 0.07580 0.08582 0.08917 0.09567 0.10129 Eigenvalues --- 0.11504 0.12724 0.13151 0.14479 0.17010 Eigenvalues --- 0.17861 0.22376 0.26371 0.26896 0.28752 Eigenvalues --- 0.31486 0.31655 0.31860 0.31972 0.33231 Eigenvalues --- 0.33701 0.34750 0.35102 0.35394 0.35508 Eigenvalues --- 0.36101 0.37773 0.38695 0.38958 0.41120 Eigenvalues --- 0.43596 0.46499 0.47315 0.52964 0.59094 Eigenvalues --- 0.67440 1.05786 1.19913 1.28840 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D40 D51 1 -0.53485 -0.45962 -0.19279 -0.17945 0.17442 A12 D42 D49 D23 D24 1 0.16724 -0.16635 0.15789 -0.15624 -0.15216 RFO step: Lambda0=5.631652732D-06 Lambda=-2.18112504D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00701390 RMS(Int)= 0.00002265 Iteration 2 RMS(Cart)= 0.00002789 RMS(Int)= 0.00001015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72751 -0.00050 0.00000 -0.00002 -0.00002 2.72749 R2 2.98980 0.00002 0.00000 -0.00207 -0.00207 2.98773 R3 2.12439 -0.00001 0.00000 0.00024 0.00024 2.12463 R4 2.12234 -0.00023 0.00000 -0.00037 -0.00037 2.12197 R5 2.71845 -0.00015 0.00000 0.00073 0.00073 2.71918 R6 2.07146 -0.00006 0.00000 -0.00016 -0.00016 2.07130 R7 5.11107 0.00018 0.00000 -0.01001 -0.00999 5.10108 R8 2.72372 -0.00016 0.00000 0.00030 0.00029 2.72402 R9 2.72354 -0.00027 0.00000 0.00035 0.00035 2.72388 R10 2.06964 -0.00001 0.00000 -0.00012 -0.00012 2.06952 R11 5.07992 0.00062 0.00000 -0.01439 -0.01439 5.06553 R12 2.12626 -0.00001 0.00000 0.00010 0.00010 2.12636 R13 2.11728 -0.00098 0.00000 -0.00146 -0.00146 2.11582 R14 2.11383 0.00000 0.00000 0.00005 0.00005 2.11388 R15 2.12616 0.00001 0.00000 -0.00003 -0.00003 2.12612 R16 3.00001 -0.00018 0.00000 -0.00064 -0.00064 2.99937 R17 2.11542 -0.00001 0.00000 0.00000 0.00000 2.11542 R18 2.12598 0.00000 0.00000 0.00010 0.00010 2.12608 R19 2.05890 -0.00005 0.00000 -0.00011 -0.00011 2.05879 R20 2.56758 0.00009 0.00000 0.00067 0.00068 2.56826 R21 2.82004 0.00012 0.00000 0.00018 0.00018 2.82022 R22 2.05918 -0.00004 0.00000 -0.00010 -0.00010 2.05909 R23 2.81991 0.00034 0.00000 0.00056 0.00056 2.82047 R24 2.66469 0.00031 0.00000 0.00058 0.00058 2.66527 R25 2.30271 0.00049 0.00000 0.00011 0.00011 2.30282 R26 2.66479 -0.00004 0.00000 -0.00016 -0.00016 2.66463 R27 2.30291 0.00008 0.00000 0.00013 0.00013 2.30304 A1 1.95966 0.00007 0.00000 -0.00041 -0.00043 1.95923 A2 1.94999 -0.00017 0.00000 -0.00140 -0.00139 1.94860 A3 1.93625 0.00013 0.00000 -0.00006 -0.00006 1.93619 A4 1.81628 0.00001 0.00000 -0.00013 -0.00013 1.81615 A5 1.91726 -0.00007 0.00000 0.00133 0.00134 1.91860 A6 1.87938 0.00003 0.00000 0.00074 0.00074 1.88012 A7 2.08967 -0.00036 0.00000 -0.00201 -0.00200 2.08767 A8 2.08377 0.00046 0.00000 0.00122 0.00119 2.08496 A9 1.79207 0.00051 0.00000 0.00695 0.00694 1.79901 A10 2.10772 -0.00009 0.00000 0.00100 0.00101 2.10873 A11 1.79569 -0.00024 0.00000 -0.00595 -0.00596 1.78973 A12 1.05543 0.00000 0.00000 0.00293 0.00294 1.05837 A13 2.07054 -0.00036 0.00000 -0.00072 -0.00070 2.06984 A14 2.09603 0.00037 0.00000 -0.00006 -0.00012 2.09591 A15 1.91400 0.00045 0.00000 0.00934 0.00933 1.92333 A16 2.11585 -0.00001 0.00000 0.00093 0.00095 2.11680 A17 1.68605 -0.00013 0.00000 -0.01079 -0.01079 1.67526 A18 1.07837 -0.00011 0.00000 0.00595 0.00598 1.08435 A19 1.94844 0.00005 0.00000 0.00042 0.00039 1.94883 A20 1.82240 0.00013 0.00000 0.00084 0.00085 1.82326 A21 1.90019 -0.00016 0.00000 0.00031 0.00031 1.90051 A22 1.92524 0.00009 0.00000 0.00090 0.00090 1.92613 A23 1.96527 0.00004 0.00000 -0.00129 -0.00128 1.96399 A24 1.89623 -0.00015 0.00000 -0.00106 -0.00106 1.89517 A25 1.96271 -0.00006 0.00000 -0.00031 -0.00030 1.96241 A26 1.93098 -0.00001 0.00000 0.00005 0.00006 1.93104 A27 1.95554 0.00014 0.00000 -0.00014 -0.00017 1.95538 A28 1.88900 0.00002 0.00000 0.00021 0.00021 1.88921 A29 1.90125 -0.00007 0.00000 -0.00041 -0.00041 1.90084 A30 1.81773 -0.00001 0.00000 0.00068 0.00069 1.81842 A31 1.95665 0.00003 0.00000 -0.00069 -0.00072 1.95593 A32 1.95340 0.00003 0.00000 0.00056 0.00057 1.95398 A33 1.93903 -0.00006 0.00000 -0.00055 -0.00055 1.93849 A34 1.91868 -0.00003 0.00000 0.00052 0.00052 1.91920 A35 1.80735 0.00004 0.00000 0.00074 0.00076 1.80811 A36 1.88204 -0.00001 0.00000 -0.00057 -0.00058 1.88146 A37 1.42764 -0.00030 0.00000 0.00351 0.00351 1.43115 A38 1.78875 0.00023 0.00000 -0.00105 -0.00105 1.78770 A39 1.58233 0.00025 0.00000 -0.00046 -0.00045 1.58188 A40 2.26184 0.00013 0.00000 0.00016 0.00016 2.26201 A41 2.13606 -0.00010 0.00000 -0.00005 -0.00005 2.13601 A42 1.88268 -0.00003 0.00000 -0.00031 -0.00031 1.88237 A43 1.84900 -0.00028 0.00000 0.00216 0.00214 1.85114 A44 1.39152 -0.00011 0.00000 0.00067 0.00068 1.39220 A45 1.56128 0.00061 0.00000 0.00015 0.00016 1.56143 A46 2.25813 0.00014 0.00000 0.00072 0.00071 2.25884 A47 1.88225 0.00001 0.00000 0.00024 0.00024 1.88249 A48 2.14026 -0.00017 0.00000 -0.00121 -0.00121 2.13905 A49 1.89222 -0.00009 0.00000 -0.00043 -0.00043 1.89179 A50 2.35479 -0.00001 0.00000 0.00078 0.00078 2.35557 A51 2.03616 0.00009 0.00000 -0.00036 -0.00036 2.03580 A52 1.89189 0.00013 0.00000 0.00027 0.00027 1.89215 A53 2.35471 -0.00006 0.00000 0.00005 0.00005 2.35477 A54 2.03653 -0.00007 0.00000 -0.00032 -0.00032 2.03621 A55 1.87569 -0.00003 0.00000 0.00023 0.00023 1.87592 D1 -0.63208 -0.00018 0.00000 0.00217 0.00217 -0.62991 D2 2.44175 -0.00004 0.00000 0.00564 0.00564 2.44739 D3 1.34118 -0.00030 0.00000 -0.00128 -0.00130 1.33988 D4 1.40099 -0.00024 0.00000 0.00082 0.00082 1.40181 D5 -1.80837 -0.00010 0.00000 0.00429 0.00429 -1.80408 D6 -2.90894 -0.00035 0.00000 -0.00263 -0.00264 -2.91158 D7 -2.78488 -0.00024 0.00000 0.00078 0.00078 -2.78410 D8 0.28895 -0.00010 0.00000 0.00425 0.00425 0.29320 D9 -0.81162 -0.00035 0.00000 -0.00267 -0.00268 -0.81430 D10 -0.25437 -0.00003 0.00000 -0.00613 -0.00613 -0.26049 D11 1.82563 0.00017 0.00000 -0.00435 -0.00434 1.82129 D12 -2.43478 -0.00001 0.00000 -0.00500 -0.00499 -2.43977 D13 -2.36623 0.00013 0.00000 -0.00414 -0.00414 -2.37037 D14 -0.28623 0.00034 0.00000 -0.00236 -0.00235 -0.28859 D15 1.73654 0.00016 0.00000 -0.00301 -0.00300 1.73354 D16 1.90904 0.00013 0.00000 -0.00552 -0.00553 1.90352 D17 -2.29414 0.00033 0.00000 -0.00374 -0.00374 -2.29788 D18 -0.27137 0.00016 0.00000 -0.00439 -0.00439 -0.27576 D19 3.01815 0.00022 0.00000 0.00546 0.00546 3.02361 D20 -1.15043 0.00020 0.00000 0.00556 0.00556 -1.14487 D21 0.86961 0.00026 0.00000 0.00635 0.00635 0.87596 D22 -0.05473 0.00006 0.00000 0.00194 0.00194 -0.05279 D23 2.05987 0.00004 0.00000 0.00203 0.00204 2.06191 D24 -2.20327 0.00010 0.00000 0.00282 0.00283 -2.20044 D25 1.04682 -0.00006 0.00000 0.00202 0.00202 1.04884 D26 -3.12176 -0.00009 0.00000 0.00212 0.00212 -3.11964 D27 -1.10172 -0.00003 0.00000 0.00291 0.00291 -1.09881 D28 2.94634 0.00026 0.00000 0.00254 0.00255 2.94888 D29 -1.08757 0.00033 0.00000 0.00330 0.00331 -1.08426 D30 0.80564 0.00038 0.00000 0.00278 0.00279 0.80844 D31 -1.15602 -0.00002 0.00000 0.00074 0.00074 -1.15529 D32 1.09325 0.00005 0.00000 0.00151 0.00150 1.09476 D33 2.98647 0.00010 0.00000 0.00099 0.00098 2.98745 D34 0.90799 -0.00001 0.00000 0.00486 0.00485 0.91283 D35 -3.12592 0.00007 0.00000 0.00562 0.00561 -3.12031 D36 -1.23271 0.00012 0.00000 0.00510 0.00510 -1.22761 D37 0.93270 0.00021 0.00000 0.00288 0.00288 0.93558 D38 -1.08524 -0.00003 0.00000 0.00104 0.00104 -1.08420 D39 3.07640 0.00007 0.00000 0.00265 0.00264 3.07904 D40 -2.16728 0.00013 0.00000 -0.00096 -0.00095 -2.16823 D41 2.09797 -0.00011 0.00000 -0.00280 -0.00280 2.09518 D42 -0.02358 -0.00001 0.00000 -0.00119 -0.00119 -0.02477 D43 -0.97890 0.00027 0.00000 0.01045 0.01048 -0.96842 D44 -2.99683 0.00003 0.00000 0.00862 0.00863 -2.98820 D45 1.16481 0.00013 0.00000 0.01022 0.01024 1.17504 D46 -0.69346 -0.00016 0.00000 0.00592 0.00591 -0.68755 D47 -2.85878 -0.00016 0.00000 0.00533 0.00533 -2.85345 D48 1.31946 -0.00013 0.00000 0.00606 0.00606 1.32552 D49 2.40603 -0.00007 0.00000 0.00978 0.00976 2.41579 D50 0.24070 -0.00007 0.00000 0.00919 0.00919 0.24989 D51 -1.86424 -0.00004 0.00000 0.00992 0.00991 -1.85432 D52 1.34317 0.00015 0.00000 0.00970 0.00969 1.35286 D53 -0.82216 0.00015 0.00000 0.00911 0.00912 -0.81304 D54 -2.92710 0.00018 0.00000 0.00984 0.00984 -2.91725 D55 1.03015 -0.00021 0.00000 -0.00626 -0.00629 1.02386 D56 -3.01497 -0.00009 0.00000 -0.00538 -0.00541 -3.02038 D57 -0.86215 -0.00039 0.00000 -0.00674 -0.00677 -0.86892 D58 -1.12738 0.00009 0.00000 -0.00351 -0.00350 -1.13088 D59 1.11069 0.00022 0.00000 -0.00263 -0.00262 1.10807 D60 -3.01968 -0.00008 0.00000 -0.00399 -0.00398 -3.02366 D61 3.02619 0.00001 0.00000 -0.00943 -0.00941 3.01678 D62 -1.01893 0.00013 0.00000 -0.00855 -0.00853 -1.02746 D63 1.13389 -0.00017 0.00000 -0.00992 -0.00989 1.12400 D64 -0.19417 -0.00005 0.00000 -0.00961 -0.00961 -0.20378 D65 1.99039 -0.00002 0.00000 -0.00899 -0.00900 1.98139 D66 -2.28579 -0.00002 0.00000 -0.00904 -0.00905 -2.29484 D67 -2.37703 -0.00002 0.00000 -0.00880 -0.00880 -2.38583 D68 -0.19247 0.00001 0.00000 -0.00819 -0.00819 -0.20066 D69 1.81453 0.00001 0.00000 -0.00824 -0.00824 1.80630 D70 1.89355 -0.00001 0.00000 -0.00921 -0.00920 1.88434 D71 -2.20507 0.00003 0.00000 -0.00859 -0.00859 -2.21367 D72 -0.19807 0.00002 0.00000 -0.00864 -0.00864 -0.20671 D73 0.00117 -0.00012 0.00000 0.00000 0.00000 0.00118 D74 -1.56415 0.00021 0.00000 -0.00285 -0.00285 -1.56700 D75 1.65360 0.00046 0.00000 0.00099 0.00099 1.65460 D76 1.56552 -0.00029 0.00000 0.00379 0.00379 1.56931 D77 0.00020 0.00004 0.00000 0.00094 0.00094 0.00113 D78 -3.06524 0.00029 0.00000 0.00478 0.00478 -3.06045 D79 -1.65354 -0.00046 0.00000 0.00093 0.00093 -1.65261 D80 3.06432 -0.00013 0.00000 -0.00192 -0.00192 3.06240 D81 -0.00111 0.00012 0.00000 0.00192 0.00192 0.00081 D82 -1.80871 -0.00042 0.00000 -0.00031 -0.00031 -1.80902 D83 1.32072 -0.00009 0.00000 -0.00031 -0.00030 1.32041 D84 3.06603 -0.00024 0.00000 -0.00420 -0.00420 3.06183 D85 -0.08772 0.00009 0.00000 -0.00419 -0.00419 -0.09192 D86 -0.00489 -0.00010 0.00000 -0.00160 -0.00160 -0.00648 D87 3.12455 0.00024 0.00000 -0.00159 -0.00159 3.12295 D88 1.86703 -0.00019 0.00000 0.00070 0.00069 1.86773 D89 -1.26707 -0.00029 0.00000 0.00074 0.00073 -1.26634 D90 0.00675 -0.00010 0.00000 -0.00164 -0.00164 0.00511 D91 -3.12735 -0.00021 0.00000 -0.00161 -0.00160 -3.12895 D92 -3.06495 0.00011 0.00000 0.00179 0.00179 -3.06316 D93 0.08413 0.00001 0.00000 0.00183 0.00182 0.08596 D94 -0.00970 0.00004 0.00000 0.00061 0.00061 -0.00909 D95 3.12596 0.00012 0.00000 0.00059 0.00059 3.12654 D96 0.00903 0.00003 0.00000 0.00054 0.00054 0.00958 D97 -3.12292 -0.00023 0.00000 0.00054 0.00054 -3.12238 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.034246 0.001800 NO RMS Displacement 0.007014 0.001200 NO Predicted change in Energy=-8.140884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.588268 -0.781521 -0.765284 2 6 0 1.519450 -1.302211 0.053067 3 6 0 1.565976 1.378604 -0.024517 4 6 0 2.728288 0.788291 -0.639696 5 1 0 3.590068 -1.172195 -0.436910 6 1 0 2.445652 -1.068150 -1.841574 7 1 0 3.634243 0.938541 0.010530 8 1 0 2.941173 1.215430 -1.652534 9 6 0 1.254340 -0.710306 1.337545 10 1 0 0.330897 -1.122905 1.815370 11 1 0 2.118649 -0.878774 2.037852 12 6 0 1.126519 0.869330 1.250316 13 1 0 0.077823 1.181527 1.486744 14 1 0 1.789974 1.234714 2.082249 15 1 0 1.015006 2.172060 -0.540464 16 1 0 0.882042 -2.103363 -0.338429 17 6 0 -0.693774 -0.664223 -1.354499 18 1 0 -1.161321 -1.330880 -0.630691 19 6 0 -0.645146 0.693797 -1.376330 20 1 0 -1.063495 1.412570 -0.672325 21 6 0 0.020250 1.107622 -2.646622 22 6 0 -0.060132 -1.164939 -2.609500 23 8 0 0.354488 -0.054278 -3.372912 24 8 0 0.322421 2.174196 -3.152678 25 8 0 0.169104 -2.266601 -3.077532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443325 0.000000 3 C 2.501990 2.682340 0.000000 4 C 1.581040 2.512251 1.441487 0.000000 5 H 1.124304 2.131769 3.282315 2.151114 0.000000 6 H 1.122896 2.121861 3.172086 2.229521 1.814826 7 H 2.157444 3.081417 2.114855 1.125222 2.158092 8 H 2.213497 3.356916 2.137342 1.119646 2.756730 9 C 2.491249 1.438930 2.513140 2.885793 2.969454 10 H 3.445582 2.133195 3.341878 3.927786 3.961993 11 H 2.843865 2.116060 3.107180 3.212481 2.894066 12 C 2.987417 2.510655 1.441416 2.478786 3.617130 13 H 3.902245 3.209777 2.130105 3.420723 4.645031 14 H 3.579234 3.259870 2.123521 2.913540 3.921697 15 H 3.354004 3.560520 1.095145 2.204541 4.222050 16 H 2.200154 1.096085 3.562359 3.443988 2.865341 17 C 3.336575 2.699376 3.323922 3.785663 4.410364 18 H 3.792008 2.766745 3.891902 4.429450 4.757986 19 C 3.606231 3.273026 2.680563 3.454217 4.722443 20 H 4.261226 3.816783 2.708307 3.842968 5.328422 21 C 3.701757 3.917041 3.055836 3.385733 4.777446 22 C 3.249948 3.098900 3.974415 3.933258 4.247842 23 O 3.509755 3.827767 3.838307 3.716896 4.509858 24 O 4.423797 4.878020 3.459016 3.744864 5.408442 25 O 3.661189 3.543181 4.955771 4.671705 4.457982 6 7 8 9 10 6 H 0.000000 7 H 2.978229 0.000000 8 H 2.344358 1.822854 0.000000 9 C 3.413806 3.184903 3.936297 0.000000 10 H 4.224739 4.291748 4.930285 1.118615 0.000000 11 H 3.897786 3.116038 4.322174 1.125096 1.818008 12 C 3.879913 2.798310 3.440827 1.587198 2.218400 13 H 4.663192 3.858286 4.249116 2.232820 2.341462 14 H 4.596681 2.789456 3.908227 2.150486 2.785408 15 H 3.773407 2.947128 2.421148 3.448512 4.107889 16 H 2.403328 4.116985 4.120835 2.210905 2.429796 17 C 3.202560 4.812887 4.103018 3.323307 3.362798 18 H 3.813858 5.344050 4.935414 3.177181 2.872835 19 C 3.588027 4.505158 3.634566 3.597870 3.800002 20 H 4.453675 4.770716 4.127594 3.730756 3.815965 21 C 3.356286 4.488873 3.087332 4.549881 4.998111 22 C 2.622600 4.993755 3.948388 4.184936 4.442313 23 O 2.783146 4.815616 3.356009 4.840300 5.297243 24 O 4.091444 4.743511 3.166627 5.417650 5.962587 25 O 2.854215 5.640589 4.673277 4.805485 5.027396 11 12 13 14 15 11 H 0.000000 12 C 2.158796 0.000000 13 H 2.951869 1.119433 0.000000 14 H 2.139353 1.125073 1.813537 0.000000 15 H 4.144072 2.217304 2.443162 2.890988 0.000000 16 H 2.945424 3.379465 3.842984 4.222177 4.282259 17 C 4.411779 3.528500 3.474883 4.646095 3.409851 18 H 4.252496 3.689624 3.511581 4.759460 4.124941 19 C 4.665638 3.173150 2.992951 4.264290 2.374877 20 H 4.766692 2.964426 2.453073 3.970087 2.216840 21 C 5.503938 4.057923 4.134427 5.050771 2.560951 22 C 5.140705 4.521567 4.722726 5.585135 4.070921 23 O 5.750514 4.777376 5.021953 5.786268 3.662735 24 O 6.284001 4.662147 4.750732 5.517318 2.702470 25 O 5.647472 5.429639 5.721060 6.442807 5.182082 16 17 18 19 20 16 H 0.000000 17 C 2.363624 0.000000 18 H 2.203969 1.089464 0.000000 19 C 3.351663 1.359065 2.218498 0.000000 20 H 4.032169 2.217008 2.745510 1.089621 0.000000 21 C 4.047328 2.306262 3.377333 1.492529 2.272739 22 C 2.631747 1.492396 2.270647 2.306046 3.376823 23 O 3.699344 2.354755 3.383365 2.354829 3.384595 24 O 5.150795 3.510373 4.565903 2.506627 2.941596 25 O 2.835068 2.506196 2.938134 3.510135 4.565153 21 22 23 24 25 21 C 0.000000 22 C 2.274285 0.000000 23 O 1.410398 1.410061 0.000000 24 O 1.218598 3.404587 2.239560 0.000000 25 O 3.404882 1.218714 2.239640 4.444078 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112894 0.782548 1.433407 2 6 0 1.372198 1.370420 0.140985 3 6 0 1.449247 -1.310567 0.104613 4 6 0 1.360565 -0.778951 1.441552 5 1 0 1.817790 1.174949 2.216480 6 1 0 0.066127 1.005797 1.773016 7 1 0 2.341106 -0.905207 1.978882 8 1 0 0.556471 -1.270378 2.046151 9 6 0 2.447862 0.862220 -0.668458 10 1 0 2.466575 1.319033 -1.689375 11 1 0 3.440770 1.057809 -0.176808 12 6 0 2.389625 -0.717337 -0.812692 13 1 0 2.171307 -0.996341 -1.874588 14 1 0 3.441243 -1.043061 -0.580759 15 1 0 0.786071 -2.124162 -0.207800 16 1 0 0.708902 2.157308 -0.236175 17 6 0 -0.812046 0.686792 -1.290224 18 1 0 -0.388946 1.404155 -1.992583 19 6 0 -0.746556 -0.670691 -1.293394 20 1 0 -0.254589 -1.338055 -2.000408 21 6 0 -1.591112 -1.172313 -0.169676 22 6 0 -1.699750 1.099368 -0.163722 23 8 0 -2.160091 -0.062595 0.489120 24 8 0 -1.868937 -2.272712 0.274077 25 8 0 -2.077271 2.166459 0.288006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1562689 0.7327870 0.5990124 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.8035543720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000269 -0.000954 -0.000052 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.664531645066E-02 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353800 -0.000007689 -0.000007315 2 6 -0.000296421 -0.000507593 -0.000706407 3 6 0.000189283 0.000277946 -0.000075408 4 6 0.000059345 0.000176755 0.000446166 5 1 -0.000096524 0.000156324 0.000460297 6 1 0.000558931 -0.000174289 0.000105447 7 1 0.000208516 0.000141167 -0.000338754 8 1 -0.000053390 -0.000191847 0.000363292 9 6 0.000073877 0.000026417 -0.000057793 10 1 0.000051459 -0.000057766 0.000048205 11 1 0.000042267 0.000051028 -0.000041259 12 6 0.000206881 -0.000409371 -0.000047539 13 1 0.000016630 0.000045059 0.000014045 14 1 0.000012157 -0.000028244 0.000013276 15 1 -0.000203001 -0.000038468 0.000095928 16 1 -0.000145057 0.000135836 0.000086273 17 6 0.000306399 0.000547697 0.000243791 18 1 0.000132156 0.000024720 0.000042648 19 6 -0.000154080 -0.000239169 -0.000354138 20 1 0.000104022 0.000133192 -0.000120160 21 6 -0.000281667 -0.000270946 0.000026053 22 6 0.000213697 0.000075795 0.000224049 23 8 -0.000074422 -0.000168170 -0.000082650 24 8 -0.000287646 0.000372841 -0.000234786 25 8 -0.000229614 -0.000071225 -0.000103262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706407 RMS 0.000230197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000586840 RMS 0.000171359 Search for a saddle point. Step number 54 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00776 0.00061 0.00163 0.00207 0.00828 Eigenvalues --- 0.00966 0.01334 0.01536 0.01959 0.02349 Eigenvalues --- 0.02590 0.03020 0.03187 0.03354 0.03634 Eigenvalues --- 0.03721 0.03792 0.04023 0.04179 0.04497 Eigenvalues --- 0.04777 0.05146 0.05249 0.05639 0.05970 Eigenvalues --- 0.06193 0.06426 0.06760 0.06942 0.07474 Eigenvalues --- 0.07581 0.08577 0.08912 0.09553 0.10127 Eigenvalues --- 0.11466 0.12710 0.13138 0.14462 0.17007 Eigenvalues --- 0.17857 0.22362 0.26359 0.26879 0.28748 Eigenvalues --- 0.31482 0.31654 0.31856 0.31971 0.33224 Eigenvalues --- 0.33699 0.34748 0.35101 0.35393 0.35507 Eigenvalues --- 0.36098 0.37772 0.38690 0.38955 0.41080 Eigenvalues --- 0.43568 0.46480 0.47307 0.52881 0.59078 Eigenvalues --- 0.67414 1.05616 1.19901 1.28660 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D40 A12 1 -0.53663 -0.46958 -0.19074 -0.17578 0.17279 D51 D42 D23 D24 D49 1 0.16644 -0.16232 -0.16135 -0.15590 0.14900 RFO step: Lambda0=2.390232194D-09 Lambda=-2.32240497D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01539367 RMS(Int)= 0.00012025 Iteration 2 RMS(Cart)= 0.00015310 RMS(Int)= 0.00003043 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72749 -0.00018 0.00000 0.00040 0.00042 2.72790 R2 2.98773 0.00023 0.00000 0.00092 0.00092 2.98866 R3 2.12463 -0.00001 0.00000 0.00032 0.00032 2.12494 R4 2.12197 -0.00013 0.00000 -0.00056 -0.00056 2.12141 R5 2.71918 -0.00013 0.00000 0.00035 0.00035 2.71954 R6 2.07130 -0.00005 0.00000 -0.00058 -0.00058 2.07072 R7 5.10108 -0.00002 0.00000 -0.01884 -0.01881 5.08227 R8 2.72402 0.00002 0.00000 -0.00011 -0.00012 2.72390 R9 2.72388 -0.00005 0.00000 0.00091 0.00088 2.72477 R10 2.06952 0.00003 0.00000 -0.00028 -0.00028 2.06925 R11 5.06553 0.00051 0.00000 -0.00727 -0.00729 5.05824 R12 2.12636 -0.00001 0.00000 0.00002 0.00002 2.12638 R13 2.11582 -0.00041 0.00000 -0.00063 -0.00063 2.11519 R14 2.11388 0.00000 0.00000 -0.00013 -0.00013 2.11374 R15 2.12612 0.00000 0.00000 0.00007 0.00007 2.12619 R16 2.99937 -0.00022 0.00000 0.00000 -0.00003 2.99934 R17 2.11542 0.00000 0.00000 0.00008 0.00008 2.11550 R18 2.12608 0.00001 0.00000 -0.00007 -0.00007 2.12601 R19 2.05879 -0.00004 0.00000 -0.00006 -0.00006 2.05873 R20 2.56826 -0.00010 0.00000 -0.00122 -0.00118 2.56708 R21 2.82022 -0.00008 0.00000 0.00004 0.00005 2.82027 R22 2.05909 -0.00003 0.00000 -0.00012 -0.00012 2.05897 R23 2.82047 -0.00002 0.00000 -0.00031 -0.00030 2.82017 R24 2.66527 0.00007 0.00000 0.00027 0.00026 2.66553 R25 2.30282 0.00035 0.00000 0.00009 0.00009 2.30291 R26 2.66463 -0.00009 0.00000 -0.00045 -0.00047 2.66416 R27 2.30304 0.00006 0.00000 0.00007 0.00007 2.30310 A1 1.95923 0.00005 0.00000 0.00051 0.00039 1.95963 A2 1.94860 -0.00017 0.00000 -0.00142 -0.00140 1.94721 A3 1.93619 0.00017 0.00000 0.00111 0.00114 1.93733 A4 1.81615 0.00004 0.00000 -0.00260 -0.00255 1.81360 A5 1.91860 -0.00010 0.00000 0.00240 0.00243 1.92103 A6 1.88012 -0.00001 0.00000 -0.00020 -0.00022 1.87991 A7 2.08767 -0.00026 0.00000 -0.00428 -0.00428 2.08339 A8 2.08496 0.00037 0.00000 0.00197 0.00194 2.08690 A9 1.79901 0.00038 0.00000 0.00655 0.00651 1.80552 A10 2.10873 -0.00010 0.00000 0.00259 0.00261 2.11134 A11 1.78973 -0.00021 0.00000 -0.00633 -0.00630 1.78343 A12 1.05837 0.00005 0.00000 0.00613 0.00615 1.06451 A13 2.06984 -0.00032 0.00000 -0.00504 -0.00500 2.06485 A14 2.09591 0.00032 0.00000 0.00072 0.00069 2.09660 A15 1.92333 0.00038 0.00000 0.01521 0.01512 1.93845 A16 2.11680 0.00000 0.00000 0.00421 0.00420 2.12100 A17 1.67526 -0.00012 0.00000 -0.01557 -0.01551 1.65975 A18 1.08435 -0.00007 0.00000 0.00148 0.00157 1.08592 A19 1.94883 -0.00002 0.00000 -0.00202 -0.00218 1.94666 A20 1.82326 0.00013 0.00000 0.00005 0.00009 1.82335 A21 1.90051 -0.00013 0.00000 0.00130 0.00135 1.90185 A22 1.92613 0.00002 0.00000 0.00003 0.00006 1.92620 A23 1.96399 0.00012 0.00000 0.00120 0.00125 1.96524 A24 1.89517 -0.00013 0.00000 -0.00060 -0.00063 1.89454 A25 1.96241 -0.00003 0.00000 0.00059 0.00060 1.96301 A26 1.93104 -0.00004 0.00000 -0.00089 -0.00087 1.93017 A27 1.95538 0.00010 0.00000 0.00037 0.00029 1.95566 A28 1.88921 0.00001 0.00000 0.00067 0.00066 1.88988 A29 1.90084 -0.00005 0.00000 -0.00018 -0.00015 1.90069 A30 1.81842 0.00000 0.00000 -0.00062 -0.00060 1.81782 A31 1.95593 0.00010 0.00000 -0.00040 -0.00050 1.95544 A32 1.95398 -0.00003 0.00000 0.00002 0.00006 1.95403 A33 1.93849 -0.00002 0.00000 0.00077 0.00078 1.93927 A34 1.91920 -0.00006 0.00000 0.00024 0.00026 1.91945 A35 1.80811 0.00000 0.00000 -0.00025 -0.00021 1.80790 A36 1.88146 0.00001 0.00000 -0.00039 -0.00041 1.88105 A37 1.43115 -0.00038 0.00000 -0.00235 -0.00233 1.42883 A38 1.78770 0.00032 0.00000 0.00232 0.00230 1.79000 A39 1.58188 0.00026 0.00000 0.00519 0.00517 1.58705 A40 2.26201 0.00008 0.00000 0.00009 0.00010 2.26210 A41 2.13601 -0.00009 0.00000 -0.00074 -0.00075 2.13526 A42 1.88237 0.00000 0.00000 0.00028 0.00028 1.88264 A43 1.85114 -0.00028 0.00000 0.00032 0.00026 1.85140 A44 1.39220 -0.00008 0.00000 -0.00851 -0.00850 1.38369 A45 1.56143 0.00059 0.00000 0.01003 0.01006 1.57150 A46 2.25884 0.00008 0.00000 0.00017 0.00017 2.25901 A47 1.88249 -0.00001 0.00000 -0.00015 -0.00016 1.88233 A48 2.13905 -0.00008 0.00000 -0.00003 -0.00001 2.13904 A49 1.89179 0.00002 0.00000 0.00029 0.00030 1.89210 A50 2.35557 -0.00013 0.00000 -0.00055 -0.00056 2.35501 A51 2.03580 0.00011 0.00000 0.00026 0.00026 2.03606 A52 1.89215 0.00008 0.00000 0.00008 0.00009 1.89224 A53 2.35477 -0.00009 0.00000 -0.00050 -0.00051 2.35426 A54 2.03621 0.00001 0.00000 0.00045 0.00045 2.03665 A55 1.87592 -0.00009 0.00000 -0.00050 -0.00051 1.87541 D1 -0.62991 -0.00017 0.00000 0.01461 0.01460 -0.61531 D2 2.44739 -0.00005 0.00000 0.01965 0.01963 2.46701 D3 1.33988 -0.00029 0.00000 0.00928 0.00925 1.34913 D4 1.40181 -0.00020 0.00000 0.01074 0.01073 1.41254 D5 -1.80408 -0.00007 0.00000 0.01577 0.01576 -1.78832 D6 -2.91158 -0.00031 0.00000 0.00540 0.00538 -2.90620 D7 -2.78410 -0.00021 0.00000 0.01028 0.01030 -2.77380 D8 0.29320 -0.00008 0.00000 0.01532 0.01532 0.30852 D9 -0.81430 -0.00033 0.00000 0.00495 0.00494 -0.80936 D10 -0.26049 0.00000 0.00000 -0.02532 -0.02531 -0.28580 D11 1.82129 0.00010 0.00000 -0.02630 -0.02630 1.79499 D12 -2.43977 -0.00004 0.00000 -0.02639 -0.02637 -2.46614 D13 -2.37037 0.00015 0.00000 -0.02225 -0.02224 -2.39262 D14 -0.28859 0.00025 0.00000 -0.02323 -0.02324 -0.31182 D15 1.73354 0.00011 0.00000 -0.02332 -0.02330 1.71024 D16 1.90352 0.00019 0.00000 -0.02175 -0.02175 1.88176 D17 -2.29788 0.00028 0.00000 -0.02273 -0.02275 -2.32063 D18 -0.27576 0.00014 0.00000 -0.02281 -0.02281 -0.29857 D19 3.02361 0.00018 0.00000 0.00953 0.00951 3.03312 D20 -1.14487 0.00016 0.00000 0.01016 0.01016 -1.13471 D21 0.87596 0.00019 0.00000 0.00906 0.00904 0.88501 D22 -0.05279 0.00004 0.00000 0.00445 0.00444 -0.04835 D23 2.06191 0.00001 0.00000 0.00509 0.00509 2.06700 D24 -2.20044 0.00005 0.00000 0.00398 0.00397 -2.19647 D25 1.04884 -0.00002 0.00000 0.00794 0.00794 1.05678 D26 -3.11964 -0.00004 0.00000 0.00857 0.00859 -3.11106 D27 -1.09881 -0.00001 0.00000 0.00746 0.00747 -1.09134 D28 2.94888 0.00022 0.00000 0.01104 0.01107 2.95995 D29 -1.08426 0.00025 0.00000 0.01072 0.01077 -1.07349 D30 0.80844 0.00033 0.00000 0.01244 0.01248 0.82092 D31 -1.15529 0.00001 0.00000 0.00633 0.00633 -1.14895 D32 1.09476 0.00003 0.00000 0.00602 0.00603 1.10079 D33 2.98745 0.00012 0.00000 0.00773 0.00775 2.99520 D34 0.91283 0.00000 0.00000 0.01227 0.01225 0.92508 D35 -3.12031 0.00002 0.00000 0.01196 0.01194 -3.10836 D36 -1.22761 0.00011 0.00000 0.01367 0.01366 -1.21395 D37 0.93558 0.00012 0.00000 0.01533 0.01531 0.95089 D38 -1.08420 -0.00004 0.00000 0.01647 0.01647 -1.06773 D39 3.07904 0.00002 0.00000 0.01640 0.01637 3.09541 D40 -2.16823 0.00005 0.00000 0.01829 0.01828 -2.14995 D41 2.09518 -0.00012 0.00000 0.01943 0.01944 2.11461 D42 -0.02477 -0.00005 0.00000 0.01936 0.01934 -0.00543 D43 -0.96842 0.00020 0.00000 0.02742 0.02745 -0.94097 D44 -2.98820 0.00003 0.00000 0.02856 0.02861 -2.95959 D45 1.17504 0.00010 0.00000 0.02849 0.02851 1.20355 D46 -0.68755 -0.00019 0.00000 0.00817 0.00815 -0.67940 D47 -2.85345 -0.00016 0.00000 0.00815 0.00815 -2.84530 D48 1.32552 -0.00014 0.00000 0.00810 0.00808 1.33360 D49 2.41579 -0.00011 0.00000 0.00510 0.00506 2.42085 D50 0.24989 -0.00008 0.00000 0.00507 0.00505 0.25494 D51 -1.85432 -0.00006 0.00000 0.00502 0.00499 -1.84934 D52 1.35286 0.00006 0.00000 0.01417 0.01417 1.36703 D53 -0.81304 0.00008 0.00000 0.01414 0.01417 -0.79887 D54 -2.91725 0.00011 0.00000 0.01409 0.01410 -2.90315 D55 1.02386 -0.00014 0.00000 -0.00562 -0.00572 1.01815 D56 -3.02038 -0.00007 0.00000 -0.00736 -0.00742 -3.02780 D57 -0.86892 -0.00028 0.00000 -0.00851 -0.00861 -0.87753 D58 -1.13088 0.00014 0.00000 0.00240 0.00241 -1.12847 D59 1.10807 0.00021 0.00000 0.00066 0.00070 1.10877 D60 -3.02366 0.00000 0.00000 -0.00049 -0.00049 -3.02415 D61 3.01678 0.00006 0.00000 -0.01085 -0.01085 3.00593 D62 -1.02746 0.00012 0.00000 -0.01259 -0.01255 -1.04001 D63 1.12400 -0.00009 0.00000 -0.01374 -0.01374 1.11026 D64 -0.20378 0.00000 0.00000 -0.01985 -0.01986 -0.22365 D65 1.98139 -0.00001 0.00000 -0.01994 -0.01996 1.96144 D66 -2.29484 -0.00002 0.00000 -0.02042 -0.02042 -2.31526 D67 -2.38583 0.00000 0.00000 -0.02073 -0.02073 -2.40656 D68 -0.20066 -0.00001 0.00000 -0.02081 -0.02082 -0.22148 D69 1.80630 -0.00003 0.00000 -0.02129 -0.02128 1.78501 D70 1.88434 0.00001 0.00000 -0.02111 -0.02112 1.86322 D71 -2.21367 0.00000 0.00000 -0.02120 -0.02121 -2.23488 D72 -0.20671 -0.00002 0.00000 -0.02167 -0.02168 -0.22839 D73 0.00118 -0.00007 0.00000 -0.00535 -0.00539 -0.00422 D74 -1.56700 0.00024 0.00000 0.00562 0.00561 -1.56139 D75 1.65460 0.00047 0.00000 0.00572 0.00569 1.66029 D76 1.56931 -0.00028 0.00000 -0.00651 -0.00653 1.56278 D77 0.00113 0.00003 0.00000 0.00446 0.00447 0.00561 D78 -3.06045 0.00026 0.00000 0.00456 0.00455 -3.05590 D79 -1.65261 -0.00046 0.00000 -0.01181 -0.01183 -1.66444 D80 3.06240 -0.00014 0.00000 -0.00084 -0.00083 3.06157 D81 0.00081 0.00008 0.00000 -0.00074 -0.00075 0.00007 D82 -1.80902 -0.00048 0.00000 -0.00369 -0.00368 -1.81270 D83 1.32041 -0.00016 0.00000 -0.00056 -0.00055 1.31986 D84 3.06183 -0.00021 0.00000 -0.00429 -0.00428 3.05755 D85 -0.09192 0.00011 0.00000 -0.00116 -0.00116 -0.09307 D86 -0.00648 -0.00006 0.00000 0.00051 0.00051 -0.00598 D87 3.12295 0.00026 0.00000 0.00364 0.00363 3.12658 D88 1.86773 -0.00018 0.00000 0.00441 0.00438 1.87211 D89 -1.26634 -0.00030 0.00000 0.00450 0.00447 -1.26186 D90 0.00511 -0.00008 0.00000 0.00074 0.00075 0.00586 D91 -3.12895 -0.00020 0.00000 0.00083 0.00084 -3.12811 D92 -3.06316 0.00012 0.00000 0.00082 0.00081 -3.06235 D93 0.08596 0.00000 0.00000 0.00090 0.00090 0.08686 D94 -0.00909 0.00004 0.00000 -0.00041 -0.00042 -0.00950 D95 3.12654 0.00014 0.00000 -0.00048 -0.00049 3.12605 D96 0.00958 0.00001 0.00000 -0.00004 -0.00003 0.00954 D97 -3.12238 -0.00025 0.00000 -0.00251 -0.00250 -3.12489 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.081366 0.001800 NO RMS Displacement 0.015380 0.001200 NO Predicted change in Energy=-1.187684D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.592584 -0.777172 -0.769285 2 6 0 1.522135 -1.302119 0.044589 3 6 0 1.571428 1.381546 -0.027853 4 6 0 2.743515 0.790343 -0.623161 5 1 0 3.592462 -1.176455 -0.444858 6 1 0 2.449149 -1.051389 -1.848390 7 1 0 3.635044 0.925436 0.049944 8 1 0 2.984229 1.227636 -1.625005 9 6 0 1.256687 -0.710117 1.329161 10 1 0 0.338696 -1.129257 1.811611 11 1 0 2.125744 -0.869887 2.025678 12 6 0 1.115730 0.868288 1.240191 13 1 0 0.060505 1.170993 1.459486 14 1 0 1.761737 1.239228 2.083273 15 1 0 1.027529 2.172989 -0.553983 16 1 0 0.889425 -2.106413 -0.347224 17 6 0 -0.690658 -0.662008 -1.343505 18 1 0 -1.153163 -1.325269 -0.613410 19 6 0 -0.639979 0.695212 -1.370750 20 1 0 -1.047886 1.417295 -0.664107 21 6 0 0.009569 1.103108 -2.650936 22 6 0 -0.075218 -1.168626 -2.605207 23 8 0 0.331552 -0.061903 -3.378046 24 8 0 0.307492 2.167609 -3.163948 25 8 0 0.142455 -2.272733 -3.073090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443545 0.000000 3 C 2.500509 2.685095 0.000000 4 C 1.581529 2.513177 1.441423 0.000000 5 H 1.124472 2.131104 3.286616 2.149604 0.000000 6 H 1.122602 2.122637 3.162897 2.231550 1.814582 7 H 2.157947 3.070248 2.114852 1.125231 2.159767 8 H 2.214700 3.365253 2.137894 1.119312 2.746334 9 C 2.488493 1.439116 2.513086 2.876387 2.969927 10 H 3.444561 2.133724 3.347743 3.923791 3.959908 11 H 2.835200 2.115629 3.097290 3.186590 2.889429 12 C 2.987746 2.511034 1.441884 2.475447 3.626922 13 H 3.895406 3.202277 2.130586 3.417726 4.648845 14 H 3.590719 3.266816 2.124459 2.913790 3.946965 15 H 3.346520 3.560800 1.094998 2.204791 4.220138 16 H 2.201310 1.095777 3.568330 3.450360 2.860203 17 C 3.335066 2.689423 3.320254 3.797600 4.406511 18 H 3.788843 2.755125 3.884987 4.433961 4.750949 19 C 3.602656 3.266075 2.676705 3.466406 4.719530 20 H 4.252031 3.808211 2.695719 3.843107 5.320568 21 C 3.707833 3.916482 3.065534 3.418210 4.785427 22 C 3.262056 3.096897 3.982157 3.963751 4.256647 23 O 3.525551 3.830150 3.852874 3.759426 4.525412 24 O 4.430326 4.879455 3.471387 3.779772 5.419156 25 O 3.680673 3.544789 4.966809 4.706390 4.473474 6 7 8 9 10 6 H 0.000000 7 H 2.986278 0.000000 8 H 2.351631 1.822179 0.000000 9 C 3.411050 3.157217 3.932733 0.000000 10 H 4.225598 4.265108 4.936002 1.118545 0.000000 11 H 3.891778 3.066709 4.296986 1.125132 1.818416 12 C 3.873305 2.786915 3.439442 1.587181 2.218217 13 H 4.646142 3.850251 4.250348 2.233027 2.343615 14 H 4.601895 2.782476 3.904606 2.150280 2.776430 15 H 3.754078 2.953007 2.422696 3.451238 4.120116 16 H 2.408176 4.109535 4.139663 2.212417 2.432839 17 C 3.203890 4.813874 4.141835 3.307206 3.351514 18 H 3.817962 5.332227 4.965749 3.155847 2.853908 19 C 3.580707 4.510787 3.671922 3.586336 3.796565 20 H 4.441416 4.762523 4.149367 3.716188 3.812705 21 C 3.352236 4.524422 3.149071 4.547996 5.000610 22 C 2.637981 5.020057 4.007878 4.178929 4.436344 23 O 2.793411 4.861997 3.431146 4.840853 5.298286 24 O 4.084034 4.790063 3.227510 5.419438 5.968793 25 O 2.883125 5.672725 4.735527 4.802405 5.020592 11 12 13 14 15 11 H 0.000000 12 C 2.158326 0.000000 13 H 2.958205 1.119474 0.000000 14 H 2.141071 1.125037 1.813272 0.000000 15 H 4.137611 2.220154 2.448099 2.892420 0.000000 16 H 2.947566 3.379340 3.833106 4.226293 4.286619 17 C 4.396217 3.504330 3.432331 4.622959 3.407744 18 H 4.233602 3.659973 3.464277 4.727090 4.122712 19 C 4.651288 3.151108 2.954197 4.241989 2.373082 20 H 4.747428 2.934109 2.408079 3.933674 2.211458 21 C 5.499239 4.052111 4.111298 5.049887 2.564781 22 C 5.136007 4.511591 4.691904 5.581578 4.073077 23 O 5.750844 4.775804 4.999522 5.793478 3.668032 24 O 6.282090 4.662395 4.736073 5.523591 2.707471 25 O 5.647906 5.423805 5.692997 6.445465 5.185913 16 17 18 19 20 16 H 0.000000 17 C 2.361259 0.000000 18 H 2.203000 1.089433 0.000000 19 C 3.351982 1.358439 2.217941 0.000000 20 H 4.033622 2.216460 2.745052 1.089558 0.000000 21 C 4.047501 2.305500 3.376459 1.492370 2.272534 22 C 2.628396 1.492421 2.270189 2.305803 3.376527 23 O 3.698260 2.354655 3.382852 2.355066 3.384722 24 O 5.151684 3.509566 4.564971 2.506236 2.940956 25 O 2.831249 2.505988 2.937063 3.509823 4.564692 21 22 23 24 25 21 C 0.000000 22 C 2.273776 0.000000 23 O 1.410537 1.409815 0.000000 24 O 1.218648 3.404281 2.239898 0.000000 25 O 3.404729 1.218749 2.239760 4.444337 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.121643 0.774292 1.438010 2 6 0 1.365521 1.371927 0.146817 3 6 0 1.456166 -1.311223 0.099628 4 6 0 1.397041 -0.783074 1.439502 5 1 0 1.825848 1.174111 2.218187 6 1 0 0.074280 0.980569 1.785452 7 1 0 2.395166 -0.891615 1.947548 8 1 0 0.620937 -1.289185 2.067494 9 6 0 2.437117 0.869975 -0.672196 10 1 0 2.453774 1.337518 -1.688203 11 1 0 3.431826 1.057580 -0.180991 12 6 0 2.375238 -0.707803 -0.833227 13 1 0 2.131839 -0.974848 -1.892786 14 1 0 3.432131 -1.035782 -0.630454 15 1 0 0.787070 -2.124353 -0.200622 16 1 0 0.698969 2.161324 -0.218268 17 6 0 -0.808511 0.686524 -1.280348 18 1 0 -0.384271 1.404776 -1.981061 19 6 0 -0.743086 -0.670330 -1.285038 20 1 0 -0.246901 -1.336822 -1.989825 21 6 0 -1.594600 -1.173225 -0.167366 22 6 0 -1.703979 1.097905 -0.159534 23 8 0 -2.168557 -0.064470 0.489026 24 8 0 -1.874386 -2.274455 0.273218 25 8 0 -2.086553 2.164789 0.288511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1563364 0.7309832 0.5978417 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.6569035901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001374 -0.001934 -0.000904 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.665063919098E-02 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045695 0.000278167 -0.000074663 2 6 -0.000242806 0.000052541 -0.000644681 3 6 0.000186675 -0.000247332 0.000175160 4 6 0.000097272 -0.000081712 0.000083776 5 1 -0.000070856 0.000113777 0.000368580 6 1 0.000426564 -0.000128596 0.000026925 7 1 0.000209238 0.000149125 -0.000306698 8 1 -0.000086391 -0.000381308 0.000202158 9 6 -0.000086773 -0.000043857 0.000109933 10 1 0.000029744 -0.000010928 0.000046877 11 1 0.000026078 0.000007411 -0.000009630 12 6 -0.000112361 -0.000282142 -0.000002012 13 1 0.000027495 0.000072781 0.000047918 14 1 0.000032392 -0.000016436 -0.000017734 15 1 -0.000172711 0.000039130 0.000263312 16 1 -0.000148202 0.000052343 0.000046077 17 6 0.000190760 -0.000585330 0.000339512 18 1 0.000161760 0.000001142 0.000146913 19 6 0.000046449 0.000708617 -0.000351623 20 1 -0.000068124 0.000191502 -0.000172886 21 6 -0.000131447 0.000031539 -0.000092115 22 6 0.000063066 -0.000136016 0.000123720 23 8 -0.000004769 -0.000001245 -0.000009593 24 8 -0.000306646 0.000249899 -0.000240061 25 8 -0.000112100 -0.000033071 -0.000059167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708617 RMS 0.000206929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000737688 RMS 0.000158116 Search for a saddle point. Step number 55 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00753 0.00112 0.00167 0.00230 0.00809 Eigenvalues --- 0.00968 0.01333 0.01534 0.01956 0.02343 Eigenvalues --- 0.02593 0.03020 0.03186 0.03353 0.03635 Eigenvalues --- 0.03721 0.03792 0.04024 0.04179 0.04494 Eigenvalues --- 0.04776 0.05143 0.05242 0.05637 0.05959 Eigenvalues --- 0.06187 0.06424 0.06754 0.06939 0.07470 Eigenvalues --- 0.07580 0.08570 0.08898 0.09545 0.10121 Eigenvalues --- 0.11431 0.12698 0.13114 0.14419 0.17006 Eigenvalues --- 0.17843 0.22344 0.26350 0.26843 0.28738 Eigenvalues --- 0.31481 0.31653 0.31852 0.31970 0.33220 Eigenvalues --- 0.33693 0.34742 0.35098 0.35391 0.35505 Eigenvalues --- 0.36095 0.37771 0.38684 0.38950 0.41049 Eigenvalues --- 0.43545 0.46438 0.47287 0.52789 0.59047 Eigenvalues --- 0.67392 1.05497 1.19894 1.28540 Eigenvectors required to have negative eigenvalues: R11 R7 A12 D41 D51 1 -0.53622 -0.48819 0.17876 -0.17034 0.16215 D23 D24 D40 D5 D49 1 -0.16189 -0.15638 -0.15495 0.15194 0.14585 RFO step: Lambda0=2.740019949D-06 Lambda=-1.48192284D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00738106 RMS(Int)= 0.00002432 Iteration 2 RMS(Cart)= 0.00003064 RMS(Int)= 0.00000595 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72790 0.00003 0.00000 -0.00034 -0.00034 2.72757 R2 2.98866 -0.00026 0.00000 -0.00060 -0.00060 2.98805 R3 2.12494 0.00000 0.00000 -0.00013 -0.00013 2.12481 R4 2.12141 -0.00005 0.00000 0.00017 0.00017 2.12158 R5 2.71954 0.00006 0.00000 -0.00031 -0.00031 2.71923 R6 2.07072 0.00003 0.00000 0.00029 0.00029 2.07101 R7 5.08227 -0.00017 0.00000 0.00987 0.00987 5.09215 R8 2.72390 0.00031 0.00000 -0.00021 -0.00021 2.72369 R9 2.72477 0.00002 0.00000 -0.00072 -0.00072 2.72404 R10 2.06925 -0.00001 0.00000 0.00012 0.00012 2.06937 R11 5.05824 0.00042 0.00000 0.01167 0.01167 5.06991 R12 2.12638 0.00000 0.00000 -0.00004 -0.00004 2.12634 R13 2.11519 -0.00035 0.00000 0.00020 0.00020 2.11539 R14 2.11374 0.00000 0.00000 0.00006 0.00006 2.11380 R15 2.12619 0.00001 0.00000 -0.00007 -0.00007 2.12612 R16 2.99934 -0.00020 0.00000 0.00092 0.00092 3.00026 R17 2.11550 0.00000 0.00000 -0.00016 -0.00016 2.11534 R18 2.12601 0.00000 0.00000 0.00001 0.00001 2.12602 R19 2.05873 0.00003 0.00000 0.00010 0.00010 2.05883 R20 2.56708 0.00074 0.00000 0.00053 0.00053 2.56761 R21 2.82027 -0.00002 0.00000 0.00005 0.00005 2.82031 R22 2.05897 0.00004 0.00000 0.00010 0.00010 2.05906 R23 2.82017 0.00009 0.00000 0.00015 0.00015 2.82032 R24 2.66553 0.00011 0.00000 0.00009 0.00009 2.66562 R25 2.30291 0.00024 0.00000 -0.00011 -0.00011 2.30280 R26 2.66416 0.00016 0.00000 0.00012 0.00012 2.66428 R27 2.30310 0.00003 0.00000 -0.00006 -0.00006 2.30305 A1 1.95963 -0.00002 0.00000 -0.00022 -0.00024 1.95938 A2 1.94721 -0.00009 0.00000 0.00054 0.00055 1.94775 A3 1.93733 0.00014 0.00000 -0.00036 -0.00036 1.93697 A4 1.81360 0.00003 0.00000 0.00081 0.00082 1.81442 A5 1.92103 -0.00004 0.00000 -0.00108 -0.00108 1.91995 A6 1.87991 -0.00001 0.00000 0.00039 0.00039 1.88030 A7 2.08339 -0.00008 0.00000 0.00252 0.00252 2.08591 A8 2.08690 0.00023 0.00000 -0.00117 -0.00117 2.08572 A9 1.80552 0.00035 0.00000 -0.00047 -0.00047 1.80505 A10 2.11134 -0.00014 0.00000 -0.00153 -0.00153 2.10981 A11 1.78343 -0.00018 0.00000 0.00088 0.00088 1.78431 A12 1.06451 -0.00004 0.00000 -0.00455 -0.00455 1.05997 A13 2.06485 -0.00014 0.00000 0.00237 0.00237 2.06722 A14 2.09660 0.00025 0.00000 -0.00062 -0.00063 2.09597 A15 1.93845 0.00026 0.00000 -0.00353 -0.00353 1.93492 A16 2.12100 -0.00011 0.00000 -0.00181 -0.00181 2.11919 A17 1.65975 -0.00005 0.00000 0.00363 0.00363 1.66338 A18 1.08592 -0.00013 0.00000 -0.00311 -0.00311 1.08282 A19 1.94666 0.00005 0.00000 0.00098 0.00096 1.94762 A20 1.82335 0.00006 0.00000 0.00006 0.00006 1.82341 A21 1.90185 -0.00023 0.00000 -0.00105 -0.00104 1.90081 A22 1.92620 -0.00001 0.00000 0.00024 0.00024 1.92644 A23 1.96524 0.00020 0.00000 -0.00040 -0.00039 1.96485 A24 1.89454 -0.00008 0.00000 0.00018 0.00018 1.89472 A25 1.96301 0.00004 0.00000 -0.00029 -0.00028 1.96273 A26 1.93017 -0.00006 0.00000 0.00060 0.00061 1.93078 A27 1.95566 0.00005 0.00000 0.00028 0.00026 1.95592 A28 1.88988 0.00000 0.00000 -0.00030 -0.00030 1.88957 A29 1.90069 -0.00003 0.00000 -0.00018 -0.00017 1.90051 A30 1.81782 -0.00001 0.00000 -0.00012 -0.00012 1.81770 A31 1.95544 -0.00001 0.00000 -0.00039 -0.00042 1.95502 A32 1.95403 -0.00002 0.00000 0.00065 0.00066 1.95469 A33 1.93927 0.00000 0.00000 -0.00026 -0.00025 1.93902 A34 1.91945 0.00007 0.00000 -0.00010 -0.00010 1.91936 A35 1.80790 -0.00003 0.00000 -0.00022 -0.00021 1.80769 A36 1.88105 -0.00001 0.00000 0.00027 0.00027 1.88132 A37 1.42883 -0.00032 0.00000 -0.00020 -0.00019 1.42863 A38 1.79000 0.00025 0.00000 -0.00070 -0.00071 1.78929 A39 1.58705 0.00022 0.00000 -0.00058 -0.00059 1.58646 A40 2.26210 0.00009 0.00000 -0.00020 -0.00020 2.26190 A41 2.13526 0.00000 0.00000 0.00043 0.00043 2.13568 A42 1.88264 -0.00010 0.00000 -0.00010 -0.00010 1.88255 A43 1.85140 -0.00044 0.00000 -0.00107 -0.00108 1.85032 A44 1.38369 0.00007 0.00000 0.00326 0.00326 1.38696 A45 1.57150 0.00056 0.00000 -0.00554 -0.00553 1.56596 A46 2.25901 0.00007 0.00000 -0.00003 -0.00003 2.25898 A47 1.88233 -0.00001 0.00000 0.00014 0.00014 1.88247 A48 2.13904 -0.00008 0.00000 0.00010 0.00010 2.13914 A49 1.89210 -0.00008 0.00000 -0.00028 -0.00027 1.89183 A50 2.35501 -0.00001 0.00000 0.00028 0.00028 2.35529 A51 2.03606 0.00009 0.00000 0.00000 0.00000 2.03605 A52 1.89224 0.00001 0.00000 -0.00010 -0.00010 1.89215 A53 2.35426 -0.00002 0.00000 0.00008 0.00008 2.35434 A54 2.03665 0.00001 0.00000 0.00001 0.00001 2.03666 A55 1.87541 0.00017 0.00000 0.00034 0.00034 1.87575 D1 -0.61531 -0.00013 0.00000 -0.00587 -0.00587 -0.62118 D2 2.46701 -0.00001 0.00000 -0.00931 -0.00931 2.45770 D3 1.34913 -0.00015 0.00000 -0.00385 -0.00386 1.34527 D4 1.41254 -0.00018 0.00000 -0.00464 -0.00464 1.40790 D5 -1.78832 -0.00006 0.00000 -0.00808 -0.00808 -1.79640 D6 -2.90620 -0.00019 0.00000 -0.00262 -0.00262 -2.90883 D7 -2.77380 -0.00017 0.00000 -0.00402 -0.00402 -2.77782 D8 0.30852 -0.00004 0.00000 -0.00746 -0.00746 0.30106 D9 -0.80936 -0.00018 0.00000 -0.00200 -0.00201 -0.81136 D10 -0.28580 0.00007 0.00000 0.01127 0.01127 -0.27454 D11 1.79499 0.00012 0.00000 0.01209 0.01209 1.80708 D12 -2.46614 -0.00006 0.00000 0.01185 0.01186 -2.45428 D13 -2.39262 0.00018 0.00000 0.01022 0.01022 -2.38239 D14 -0.31182 0.00023 0.00000 0.01105 0.01104 -0.30078 D15 1.71024 0.00005 0.00000 0.01081 0.01081 1.72105 D16 1.88176 0.00020 0.00000 0.00983 0.00983 1.89159 D17 -2.32063 0.00025 0.00000 0.01065 0.01065 -2.30998 D18 -0.29857 0.00007 0.00000 0.01042 0.01042 -0.28815 D19 3.03312 0.00017 0.00000 -0.00616 -0.00617 3.02695 D20 -1.13471 0.00015 0.00000 -0.00632 -0.00632 -1.14103 D21 0.88501 0.00014 0.00000 -0.00592 -0.00593 0.87908 D22 -0.04835 0.00003 0.00000 -0.00269 -0.00269 -0.05104 D23 2.06700 0.00002 0.00000 -0.00285 -0.00285 2.06415 D24 -2.19647 0.00000 0.00000 -0.00245 -0.00245 -2.19892 D25 1.05678 -0.00011 0.00000 -0.00741 -0.00741 1.04937 D26 -3.11106 -0.00012 0.00000 -0.00757 -0.00757 -3.11862 D27 -1.09134 -0.00014 0.00000 -0.00717 -0.00717 -1.09851 D28 2.95995 0.00010 0.00000 -0.00844 -0.00844 2.95151 D29 -1.07349 0.00014 0.00000 -0.00867 -0.00867 -1.08217 D30 0.82092 0.00012 0.00000 -0.00898 -0.00898 0.81194 D31 -1.14895 0.00008 0.00000 -0.00544 -0.00544 -1.15440 D32 1.10079 0.00012 0.00000 -0.00567 -0.00568 1.09511 D33 2.99520 0.00010 0.00000 -0.00598 -0.00598 2.98922 D34 0.92508 0.00002 0.00000 -0.00738 -0.00738 0.91770 D35 -3.10836 0.00006 0.00000 -0.00761 -0.00762 -3.11598 D36 -1.21395 0.00003 0.00000 -0.00792 -0.00792 -1.22187 D37 0.95089 0.00005 0.00000 -0.00577 -0.00577 0.94512 D38 -1.06773 -0.00004 0.00000 -0.00657 -0.00658 -1.07431 D39 3.09541 -0.00006 0.00000 -0.00671 -0.00671 3.08870 D40 -2.14995 -0.00001 0.00000 -0.00390 -0.00390 -2.15385 D41 2.11461 -0.00010 0.00000 -0.00470 -0.00470 2.10991 D42 -0.00543 -0.00012 0.00000 -0.00484 -0.00484 -0.01027 D43 -0.94097 0.00001 0.00000 -0.00934 -0.00933 -0.95030 D44 -2.95959 -0.00008 0.00000 -0.01014 -0.01014 -2.96973 D45 1.20355 -0.00010 0.00000 -0.01028 -0.01027 1.19328 D46 -0.67940 -0.00006 0.00000 -0.00575 -0.00575 -0.68515 D47 -2.84530 -0.00013 0.00000 -0.00581 -0.00581 -2.85112 D48 1.33360 -0.00010 0.00000 -0.00643 -0.00644 1.32717 D49 2.42085 0.00001 0.00000 -0.00762 -0.00762 2.41322 D50 0.25494 -0.00006 0.00000 -0.00768 -0.00768 0.24726 D51 -1.84934 -0.00003 0.00000 -0.00830 -0.00830 -1.85764 D52 1.36703 0.00017 0.00000 -0.00671 -0.00671 1.36032 D53 -0.79887 0.00010 0.00000 -0.00677 -0.00677 -0.80564 D54 -2.90315 0.00012 0.00000 -0.00739 -0.00739 -2.91055 D55 1.01815 -0.00006 0.00000 -0.00382 -0.00383 1.01432 D56 -3.02780 0.00003 0.00000 -0.00313 -0.00314 -3.03094 D57 -0.87753 -0.00018 0.00000 -0.00218 -0.00220 -0.87973 D58 -1.12847 0.00003 0.00000 -0.00712 -0.00712 -1.13559 D59 1.10877 0.00012 0.00000 -0.00643 -0.00642 1.10235 D60 -3.02415 -0.00010 0.00000 -0.00548 -0.00548 -3.02963 D61 3.00593 0.00009 0.00000 -0.00369 -0.00368 3.00225 D62 -1.04001 0.00018 0.00000 -0.00300 -0.00299 -1.04300 D63 1.11026 -0.00003 0.00000 -0.00205 -0.00205 1.10821 D64 -0.22365 0.00004 0.00000 0.01136 0.01135 -0.21229 D65 1.96144 0.00006 0.00000 0.01184 0.01184 1.97327 D66 -2.31526 0.00006 0.00000 0.01200 0.01200 -2.30326 D67 -2.40656 -0.00002 0.00000 0.01166 0.01166 -2.39489 D68 -0.22148 0.00000 0.00000 0.01215 0.01215 -0.20933 D69 1.78501 0.00000 0.00000 0.01231 0.01231 1.79732 D70 1.86322 -0.00001 0.00000 0.01215 0.01215 1.87537 D71 -2.23488 0.00001 0.00000 0.01263 0.01263 -2.22225 D72 -0.22839 0.00002 0.00000 0.01279 0.01279 -0.21560 D73 -0.00422 -0.00009 0.00000 0.00672 0.00670 0.00249 D74 -1.56139 0.00017 0.00000 0.00328 0.00328 -1.55811 D75 1.66029 0.00037 0.00000 0.00030 0.00030 1.66059 D76 1.56278 -0.00028 0.00000 0.00583 0.00582 1.56860 D77 0.00561 -0.00003 0.00000 0.00240 0.00240 0.00800 D78 -3.05590 0.00018 0.00000 -0.00058 -0.00058 -3.05648 D79 -1.66444 -0.00039 0.00000 0.00761 0.00761 -1.65683 D80 3.06157 -0.00014 0.00000 0.00418 0.00418 3.06575 D81 0.00007 0.00007 0.00000 0.00120 0.00120 0.00127 D82 -1.81270 -0.00038 0.00000 0.00036 0.00037 -1.81232 D83 1.31986 -0.00016 0.00000 -0.00103 -0.00102 1.31884 D84 3.05755 -0.00014 0.00000 0.00101 0.00101 3.05856 D85 -0.09307 0.00007 0.00000 -0.00038 -0.00038 -0.09345 D86 -0.00598 -0.00005 0.00000 -0.00058 -0.00058 -0.00656 D87 3.12658 0.00017 0.00000 -0.00197 -0.00197 3.12461 D88 1.87211 -0.00034 0.00000 -0.00442 -0.00443 1.86768 D89 -1.26186 -0.00043 0.00000 -0.00526 -0.00527 -1.26713 D90 0.00586 -0.00007 0.00000 -0.00144 -0.00144 0.00442 D91 -3.12811 -0.00016 0.00000 -0.00229 -0.00228 -3.13039 D92 -3.06235 0.00011 0.00000 -0.00417 -0.00417 -3.06652 D93 0.08686 0.00003 0.00000 -0.00501 -0.00501 0.08186 D94 -0.00950 0.00004 0.00000 0.00106 0.00105 -0.00845 D95 3.12605 0.00010 0.00000 0.00172 0.00172 3.12777 D96 0.00954 0.00001 0.00000 -0.00033 -0.00033 0.00921 D97 -3.12489 -0.00016 0.00000 0.00077 0.00077 -3.12412 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.028541 0.001800 NO RMS Displacement 0.007381 0.001200 NO Predicted change in Energy=-6.081930D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.593628 -0.780809 -0.765253 2 6 0 1.521835 -1.301979 0.048962 3 6 0 1.572536 1.379962 -0.028205 4 6 0 2.740892 0.787661 -0.629457 5 1 0 3.593346 -1.176585 -0.436304 6 1 0 2.452593 -1.061439 -1.843118 7 1 0 3.637946 0.929439 0.034841 8 1 0 2.971498 1.218891 -1.636412 9 6 0 1.253430 -0.708599 1.332102 10 1 0 0.330504 -1.122581 1.809638 11 1 0 2.117585 -0.873322 2.033488 12 6 0 1.121734 0.871081 1.242915 13 1 0 0.070013 1.180431 1.469218 14 1 0 1.776022 1.238321 2.081226 15 1 0 1.025115 2.169520 -0.553648 16 1 0 0.886846 -2.104276 -0.343688 17 6 0 -0.692087 -0.665169 -1.348946 18 1 0 -1.154818 -1.332312 -0.622460 19 6 0 -0.645831 0.692576 -1.371410 20 1 0 -1.056719 1.410849 -0.662538 21 6 0 0.007225 1.107195 -2.647739 22 6 0 -0.068609 -1.165359 -2.609294 23 8 0 0.337524 -0.054462 -3.376572 24 8 0 0.301827 2.174352 -3.157001 25 8 0 0.156725 -2.267048 -3.079170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443366 0.000000 3 C 2.500961 2.683530 0.000000 4 C 1.581210 2.512558 1.441313 0.000000 5 H 1.124403 2.131282 3.284228 2.149941 0.000000 6 H 1.122691 2.122295 3.166836 2.230529 1.814856 7 H 2.157707 3.075281 2.114915 1.125210 2.158542 8 H 2.213709 3.361071 2.137609 1.119418 2.750502 9 C 2.490028 1.438954 2.512837 2.880807 2.970097 10 H 3.445083 2.133408 3.344104 3.925325 3.961478 11 H 2.840444 2.115894 3.102410 3.199789 2.893045 12 C 2.987967 2.511532 1.441502 2.476773 3.622371 13 H 3.899738 3.207378 2.130648 3.419400 4.647624 14 H 3.584383 3.263101 2.123950 2.912365 3.933496 15 H 3.348052 3.558255 1.095062 2.204353 4.219716 16 H 2.200542 1.095931 3.565055 3.447093 2.862574 17 C 3.339161 2.694648 3.324972 3.796542 4.411281 18 H 3.791489 2.759746 3.892047 4.435188 4.754363 19 C 3.610040 3.270242 2.682882 3.468347 4.726395 20 H 4.258984 3.809804 2.704868 3.848546 5.326265 21 C 3.714538 3.920505 3.063749 3.412990 4.792323 22 C 3.261268 3.100726 3.979201 3.953143 4.258160 23 O 3.526552 3.833168 3.846348 3.745930 4.528213 24 O 4.439120 4.883799 3.469167 3.776298 5.428173 25 O 3.674454 3.546843 4.961209 4.691510 4.470370 6 7 8 9 10 6 H 0.000000 7 H 2.982513 0.000000 8 H 2.347743 1.822367 0.000000 9 C 3.412405 3.170485 3.934343 0.000000 10 H 4.224881 4.277834 4.932809 1.118577 0.000000 11 H 3.895598 3.091284 4.309836 1.125096 1.818213 12 C 3.876779 2.791804 3.439931 1.587667 2.218537 13 H 4.655559 3.853645 4.250298 2.233319 2.342564 14 H 4.598599 2.783857 3.905172 2.150532 2.781571 15 H 3.760256 2.951441 2.421669 3.448442 4.111634 16 H 2.405694 4.112817 4.130418 2.211463 2.431060 17 C 3.207842 4.817347 4.129671 3.312845 3.351354 18 H 3.817956 5.340239 4.956130 3.163699 2.857494 19 C 3.591561 4.514908 3.665011 3.588797 3.790394 20 H 4.452106 4.770531 4.148712 3.715836 3.801882 21 C 3.366038 4.517739 3.134035 4.548545 4.994458 22 C 2.637098 5.011804 3.984144 4.182226 4.437125 23 O 2.799821 4.847534 3.404028 4.841321 5.295063 24 O 4.101515 4.781982 3.217489 5.419317 5.961383 25 O 2.872687 5.659814 4.707045 4.805293 5.023987 11 12 13 14 15 11 H 0.000000 12 C 2.158626 0.000000 13 H 2.954463 1.119387 0.000000 14 H 2.139621 1.125043 1.813386 0.000000 15 H 4.140731 2.218765 2.445915 2.893709 0.000000 16 H 2.946342 3.380122 3.839680 4.224191 4.281184 17 C 4.402096 3.516782 3.453851 4.634751 3.408335 18 H 4.239499 3.676582 3.491305 4.744249 4.125491 19 C 4.656376 3.160830 2.969782 4.252518 2.375324 20 H 4.749968 2.944105 2.422189 3.947458 2.218439 21 C 5.503631 4.054018 4.118087 5.050638 2.559268 22 C 5.140054 4.517025 4.707038 5.584023 4.067350 23 O 5.753946 4.776115 5.007814 5.790347 3.658932 24 O 6.287008 4.661547 4.737459 5.521632 2.701965 25 O 5.650373 5.427662 5.707930 6.445108 5.178369 16 17 18 19 20 16 H 0.000000 17 C 2.361060 0.000000 18 H 2.200463 1.089486 0.000000 19 C 3.350775 1.358718 2.218144 0.000000 20 H 4.029295 2.216747 2.745208 1.089608 0.000000 21 C 4.049189 2.305900 3.376876 1.492450 2.272709 22 C 2.632001 1.492445 2.270513 2.305963 3.376844 23 O 3.701605 2.354640 3.383063 2.354937 3.384824 24 O 5.153992 3.509959 4.565348 2.506402 2.941246 25 O 2.835918 2.506027 2.937567 3.509973 4.565029 21 22 23 24 25 21 C 0.000000 22 C 2.274144 0.000000 23 O 1.410583 1.409876 0.000000 24 O 1.218590 3.404538 2.239889 0.000000 25 O 3.404997 1.218720 2.239793 4.444452 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.125374 0.784985 1.433238 2 6 0 1.371968 1.370798 0.137353 3 6 0 1.452169 -1.311386 0.109139 4 6 0 1.386005 -0.774552 1.445109 5 1 0 1.833968 1.184313 2.209584 6 1 0 0.080030 1.002337 1.780298 7 1 0 2.378106 -0.889949 1.963296 8 1 0 0.598742 -1.269171 2.068540 9 6 0 2.440622 0.860010 -0.679754 10 1 0 2.453173 1.316257 -1.700976 11 1 0 3.437340 1.053266 -0.194939 12 6 0 2.378791 -0.719942 -0.823327 13 1 0 2.143931 -0.998763 -1.881688 14 1 0 3.433744 -1.046120 -0.607910 15 1 0 0.780341 -2.122578 -0.190486 16 1 0 0.706133 2.157733 -0.234749 17 6 0 -0.811830 0.685337 -1.284722 18 1 0 -0.388609 1.402117 -1.987638 19 6 0 -0.747392 -0.671849 -1.287565 20 1 0 -0.251633 -1.339669 -1.991472 21 6 0 -1.595988 -1.172662 -0.166637 22 6 0 -1.702397 1.098984 -0.160809 23 8 0 -2.165620 -0.062270 0.490853 24 8 0 -1.876918 -2.272992 0.275307 25 8 0 -2.081112 2.166748 0.288339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1556035 0.7307851 0.5978408 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.6100526325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002067 0.000188 0.000874 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.665977402122E-02 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155468 0.000035049 0.000045067 2 6 -0.000262863 -0.000220606 -0.000568223 3 6 0.000157324 0.000048571 0.000138679 4 6 0.000139984 0.000164815 0.000199730 5 1 -0.000075945 0.000120841 0.000385557 6 1 0.000473779 -0.000174637 0.000061840 7 1 0.000204586 0.000146463 -0.000304086 8 1 -0.000058056 -0.000261154 0.000261948 9 6 0.000020406 -0.000066954 0.000031395 10 1 0.000044635 -0.000044010 0.000043088 11 1 0.000036642 0.000048868 -0.000032108 12 6 0.000146385 -0.000365436 -0.000058107 13 1 0.000015024 0.000049636 0.000011653 14 1 0.000014581 -0.000029034 -0.000000869 15 1 -0.000220618 0.000009820 0.000192513 16 1 -0.000143674 0.000101018 0.000044474 17 6 0.000071178 0.000149764 0.000247746 18 1 0.000193722 0.000014455 0.000111173 19 6 -0.000028331 0.000093797 -0.000346736 20 1 -0.000024065 0.000170649 -0.000197099 21 6 -0.000204184 -0.000220712 -0.000052786 22 6 0.000131131 -0.000026138 0.000156049 23 8 -0.000048356 -0.000018861 -0.000051539 24 8 -0.000272564 0.000297498 -0.000239731 25 8 -0.000155253 -0.000023703 -0.000079628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568223 RMS 0.000177071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559636 RMS 0.000152690 Search for a saddle point. Step number 56 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00763 0.00105 0.00185 0.00235 0.00771 Eigenvalues --- 0.00973 0.01333 0.01532 0.01956 0.02338 Eigenvalues --- 0.02591 0.03021 0.03186 0.03352 0.03633 Eigenvalues --- 0.03721 0.03791 0.04023 0.04177 0.04492 Eigenvalues --- 0.04770 0.05140 0.05241 0.05637 0.05954 Eigenvalues --- 0.06183 0.06425 0.06751 0.06939 0.07467 Eigenvalues --- 0.07579 0.08571 0.08885 0.09539 0.10119 Eigenvalues --- 0.11434 0.12695 0.13121 0.14441 0.17002 Eigenvalues --- 0.17832 0.22328 0.26332 0.26800 0.28743 Eigenvalues --- 0.31480 0.31654 0.31851 0.31970 0.33214 Eigenvalues --- 0.33694 0.34739 0.35100 0.35392 0.35506 Eigenvalues --- 0.36097 0.37770 0.38671 0.38950 0.40985 Eigenvalues --- 0.43539 0.46456 0.47293 0.52662 0.59056 Eigenvalues --- 0.67375 1.05200 1.19873 1.28219 Eigenvectors required to have negative eigenvalues: R11 R7 A12 D41 D51 1 -0.54003 -0.48527 0.17934 -0.16889 0.16633 D23 D40 D24 D5 D49 1 -0.15835 -0.15373 -0.15225 0.15214 0.15038 RFO step: Lambda0=1.591097885D-07 Lambda=-1.58332451D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01065579 RMS(Int)= 0.00004040 Iteration 2 RMS(Cart)= 0.00005529 RMS(Int)= 0.00001129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72757 -0.00008 0.00000 0.00008 0.00008 2.72764 R2 2.98805 0.00009 0.00000 0.00026 0.00026 2.98832 R3 2.12481 0.00000 0.00000 0.00005 0.00005 2.12486 R4 2.12158 -0.00008 0.00000 -0.00005 -0.00005 2.12153 R5 2.71923 -0.00009 0.00000 0.00019 0.00019 2.71942 R6 2.07101 -0.00001 0.00000 0.00000 0.00000 2.07101 R7 5.09215 0.00001 0.00000 -0.00582 -0.00582 5.08633 R8 2.72369 0.00021 0.00000 0.00060 0.00060 2.72429 R9 2.72404 -0.00005 0.00000 0.00000 0.00000 2.72405 R10 2.06937 0.00002 0.00000 0.00013 0.00013 2.06950 R11 5.06991 0.00053 0.00000 -0.00307 -0.00307 5.06684 R12 2.12634 0.00000 0.00000 -0.00005 -0.00005 2.12629 R13 2.11539 -0.00035 0.00000 0.00027 0.00027 2.11566 R14 2.11380 0.00000 0.00000 0.00004 0.00004 2.11385 R15 2.12612 0.00000 0.00000 0.00003 0.00003 2.12616 R16 3.00026 -0.00020 0.00000 -0.00020 -0.00019 3.00006 R17 2.11534 0.00000 0.00000 -0.00003 -0.00003 2.11531 R18 2.12602 0.00000 0.00000 0.00005 0.00005 2.12607 R19 2.05883 -0.00002 0.00000 -0.00001 -0.00001 2.05883 R20 2.56761 0.00019 0.00000 0.00022 0.00021 2.56782 R21 2.82031 -0.00002 0.00000 0.00004 0.00004 2.82035 R22 2.05906 -0.00001 0.00000 -0.00003 -0.00003 2.05903 R23 2.82032 0.00004 0.00000 -0.00009 -0.00009 2.82023 R24 2.66562 0.00001 0.00000 -0.00015 -0.00015 2.66547 R25 2.30280 0.00029 0.00000 0.00008 0.00008 2.30289 R26 2.66428 0.00003 0.00000 -0.00005 -0.00005 2.66423 R27 2.30305 0.00002 0.00000 0.00004 0.00004 2.30308 A1 1.95938 0.00003 0.00000 0.00052 0.00049 1.95988 A2 1.94775 -0.00013 0.00000 -0.00087 -0.00087 1.94689 A3 1.93697 0.00013 0.00000 0.00036 0.00037 1.93734 A4 1.81442 0.00004 0.00000 0.00016 0.00017 1.81459 A5 1.91995 -0.00007 0.00000 -0.00060 -0.00060 1.91934 A6 1.88030 -0.00002 0.00000 0.00041 0.00041 1.88070 A7 2.08591 -0.00016 0.00000 0.00020 0.00020 2.08611 A8 2.08572 0.00027 0.00000 0.00000 0.00000 2.08572 A9 1.80505 0.00034 0.00000 0.00154 0.00153 1.80657 A10 2.10981 -0.00010 0.00000 -0.00003 -0.00003 2.10978 A11 1.78431 -0.00017 0.00000 -0.00037 -0.00037 1.78394 A12 1.05997 0.00001 0.00000 0.00138 0.00139 1.06136 A13 2.06722 -0.00024 0.00000 -0.00018 -0.00018 2.06704 A14 2.09597 0.00028 0.00000 0.00022 0.00022 2.09619 A15 1.93492 0.00032 0.00000 0.00167 0.00166 1.93658 A16 2.11919 -0.00004 0.00000 0.00004 0.00004 2.11923 A17 1.66338 -0.00008 0.00000 -0.00040 -0.00042 1.66296 A18 1.08282 -0.00010 0.00000 0.00065 0.00067 1.08348 A19 1.94762 -0.00004 0.00000 0.00066 0.00064 1.94825 A20 1.82341 0.00010 0.00000 0.00024 0.00026 1.82367 A21 1.90081 -0.00014 0.00000 -0.00035 -0.00034 1.90047 A22 1.92644 0.00002 0.00000 0.00002 0.00002 1.92646 A23 1.96485 0.00017 0.00000 -0.00001 0.00000 1.96484 A24 1.89472 -0.00011 0.00000 -0.00058 -0.00059 1.89414 A25 1.96273 0.00000 0.00000 -0.00047 -0.00046 1.96226 A26 1.93078 -0.00003 0.00000 -0.00011 -0.00011 1.93067 A27 1.95592 0.00005 0.00000 0.00049 0.00047 1.95639 A28 1.88957 0.00001 0.00000 -0.00038 -0.00039 1.88918 A29 1.90051 -0.00003 0.00000 0.00065 0.00066 1.90117 A30 1.81770 0.00000 0.00000 -0.00018 -0.00016 1.81754 A31 1.95502 0.00009 0.00000 0.00062 0.00059 1.95561 A32 1.95469 -0.00004 0.00000 0.00021 0.00022 1.95491 A33 1.93902 -0.00001 0.00000 -0.00075 -0.00074 1.93827 A34 1.91936 -0.00003 0.00000 -0.00054 -0.00054 1.91882 A35 1.80769 -0.00002 0.00000 0.00038 0.00039 1.80808 A36 1.88132 0.00001 0.00000 0.00007 0.00006 1.88138 A37 1.42863 -0.00037 0.00000 -0.00255 -0.00253 1.42611 A38 1.78929 0.00029 0.00000 0.00124 0.00119 1.79048 A39 1.58646 0.00024 0.00000 0.00419 0.00421 1.59067 A40 2.26190 0.00009 0.00000 0.00037 0.00036 2.26227 A41 2.13568 -0.00004 0.00000 -0.00036 -0.00036 2.13532 A42 1.88255 -0.00006 0.00000 -0.00019 -0.00020 1.88235 A43 1.85032 -0.00034 0.00000 -0.00098 -0.00103 1.84929 A44 1.38696 0.00000 0.00000 0.00503 0.00505 1.39201 A45 1.56596 0.00056 0.00000 -0.00484 -0.00482 1.56114 A46 2.25898 0.00006 0.00000 0.00026 0.00025 2.25923 A47 1.88247 0.00000 0.00000 0.00002 0.00002 1.88249 A48 2.13914 -0.00008 0.00000 -0.00030 -0.00029 2.13885 A49 1.89183 0.00000 0.00000 0.00010 0.00010 1.89192 A50 2.35529 -0.00007 0.00000 0.00000 0.00001 2.35530 A51 2.03605 0.00007 0.00000 -0.00010 -0.00010 2.03596 A52 1.89215 0.00006 0.00000 0.00014 0.00014 1.89228 A53 2.35434 -0.00004 0.00000 0.00006 0.00006 2.35440 A54 2.03666 -0.00002 0.00000 -0.00020 -0.00020 2.03646 A55 1.87575 0.00000 0.00000 -0.00005 -0.00006 1.87569 D1 -0.62118 -0.00018 0.00000 -0.00753 -0.00753 -0.62871 D2 2.45770 -0.00004 0.00000 -0.00442 -0.00442 2.45328 D3 1.34527 -0.00023 0.00000 -0.00679 -0.00681 1.33846 D4 1.40790 -0.00019 0.00000 -0.00757 -0.00756 1.40034 D5 -1.79640 -0.00005 0.00000 -0.00445 -0.00446 -1.80085 D6 -2.90883 -0.00024 0.00000 -0.00683 -0.00684 -2.91567 D7 -2.77782 -0.00021 0.00000 -0.00739 -0.00738 -2.78520 D8 0.30106 -0.00008 0.00000 -0.00427 -0.00427 0.29679 D9 -0.81136 -0.00026 0.00000 -0.00665 -0.00666 -0.81802 D10 -0.27454 0.00004 0.00000 0.01139 0.01139 -0.26314 D11 1.80708 0.00010 0.00000 0.01190 0.01190 1.81898 D12 -2.45428 -0.00004 0.00000 0.01120 0.01120 -2.44308 D13 -2.38239 0.00015 0.00000 0.01207 0.01207 -2.37033 D14 -0.30078 0.00021 0.00000 0.01258 0.01258 -0.28820 D15 1.72105 0.00007 0.00000 0.01187 0.01188 1.73293 D16 1.89159 0.00018 0.00000 0.01178 0.01178 1.90337 D17 -2.30998 0.00024 0.00000 0.01229 0.01229 -2.29769 D18 -0.28815 0.00010 0.00000 0.01159 0.01159 -0.27657 D19 3.02695 0.00018 0.00000 -0.00375 -0.00376 3.02319 D20 -1.14103 0.00017 0.00000 -0.00465 -0.00465 -1.14569 D21 0.87908 0.00018 0.00000 -0.00463 -0.00464 0.87445 D22 -0.05104 0.00003 0.00000 -0.00691 -0.00691 -0.05796 D23 2.06415 0.00002 0.00000 -0.00781 -0.00780 2.05635 D24 -2.19892 0.00003 0.00000 -0.00779 -0.00779 -2.20670 D25 1.04937 -0.00005 0.00000 -0.00550 -0.00549 1.04387 D26 -3.11862 -0.00006 0.00000 -0.00640 -0.00638 -3.12501 D27 -1.09851 -0.00005 0.00000 -0.00639 -0.00637 -1.10487 D28 2.95151 0.00015 0.00000 -0.01385 -0.01385 2.93766 D29 -1.08217 0.00018 0.00000 -0.01392 -0.01392 -1.09608 D30 0.81194 0.00020 0.00000 -0.01300 -0.01299 0.79895 D31 -1.15440 0.00004 0.00000 -0.01313 -0.01314 -1.16754 D32 1.09511 0.00007 0.00000 -0.01319 -0.01320 1.08190 D33 2.98922 0.00009 0.00000 -0.01228 -0.01228 2.97694 D34 0.91770 0.00001 0.00000 -0.01306 -0.01306 0.90464 D35 -3.11598 0.00004 0.00000 -0.01312 -0.01313 -3.12911 D36 -1.22187 0.00006 0.00000 -0.01221 -0.01220 -1.23407 D37 0.94512 0.00007 0.00000 -0.00454 -0.00455 0.94057 D38 -1.07431 -0.00004 0.00000 -0.00526 -0.00526 -1.07957 D39 3.08870 -0.00002 0.00000 -0.00451 -0.00452 3.08418 D40 -2.15385 0.00001 0.00000 -0.00669 -0.00669 -2.16054 D41 2.10991 -0.00011 0.00000 -0.00740 -0.00740 2.10251 D42 -0.01027 -0.00009 0.00000 -0.00666 -0.00666 -0.01693 D43 -0.95030 0.00009 0.00000 -0.00509 -0.00507 -0.95538 D44 -2.96973 -0.00002 0.00000 -0.00580 -0.00579 -2.97552 D45 1.19328 0.00000 0.00000 -0.00506 -0.00505 1.18823 D46 -0.68515 -0.00015 0.00000 -0.00773 -0.00773 -0.69289 D47 -2.85112 -0.00015 0.00000 -0.00765 -0.00764 -2.85875 D48 1.32717 -0.00012 0.00000 -0.00735 -0.00735 1.31982 D49 2.41322 -0.00007 0.00000 -0.00555 -0.00556 2.40766 D50 0.24726 -0.00007 0.00000 -0.00546 -0.00546 0.24179 D51 -1.85764 -0.00005 0.00000 -0.00517 -0.00518 -1.86282 D52 1.36032 0.00009 0.00000 -0.00606 -0.00608 1.35424 D53 -0.80564 0.00009 0.00000 -0.00598 -0.00598 -0.81163 D54 -2.91055 0.00012 0.00000 -0.00568 -0.00570 -2.91624 D55 1.01432 -0.00007 0.00000 -0.01446 -0.01446 0.99985 D56 -3.03094 -0.00001 0.00000 -0.01308 -0.01308 -3.04402 D57 -0.87973 -0.00021 0.00000 -0.01294 -0.01295 -0.89268 D58 -1.13559 0.00012 0.00000 -0.01465 -0.01464 -1.15023 D59 1.10235 0.00019 0.00000 -0.01327 -0.01326 1.08908 D60 -3.02963 -0.00002 0.00000 -0.01313 -0.01313 -3.04276 D61 3.00225 0.00010 0.00000 -0.01478 -0.01477 2.98748 D62 -1.04300 0.00017 0.00000 -0.01340 -0.01339 -1.05639 D63 1.10821 -0.00003 0.00000 -0.01326 -0.01326 1.09495 D64 -0.21229 0.00003 0.00000 0.01170 0.01170 -0.20059 D65 1.97327 0.00001 0.00000 0.01201 0.01201 1.98528 D66 -2.30326 0.00000 0.00000 0.01205 0.01205 -2.29121 D67 -2.39489 0.00001 0.00000 0.01147 0.01148 -2.38341 D68 -0.20933 -0.00001 0.00000 0.01179 0.01179 -0.19754 D69 1.79732 -0.00002 0.00000 0.01182 0.01183 1.80915 D70 1.87537 0.00001 0.00000 0.01171 0.01172 1.88709 D71 -2.22225 0.00000 0.00000 0.01203 0.01203 -2.21022 D72 -0.21560 -0.00001 0.00000 0.01206 0.01206 -0.20354 D73 0.00249 -0.00007 0.00000 0.01389 0.01390 0.01639 D74 -1.55811 0.00019 0.00000 0.00797 0.00798 -1.55013 D75 1.66059 0.00042 0.00000 0.00825 0.00826 1.66885 D76 1.56860 -0.00029 0.00000 0.01165 0.01164 1.58024 D77 0.00800 -0.00003 0.00000 0.00572 0.00572 0.01372 D78 -3.05648 0.00020 0.00000 0.00601 0.00600 -3.05049 D79 -1.65683 -0.00042 0.00000 0.00900 0.00899 -1.64784 D80 3.06575 -0.00015 0.00000 0.00307 0.00308 3.06883 D81 0.00127 0.00008 0.00000 0.00335 0.00335 0.00462 D82 -1.81232 -0.00044 0.00000 -0.00461 -0.00458 -1.81690 D83 1.31884 -0.00018 0.00000 -0.00546 -0.00543 1.31341 D84 3.05856 -0.00016 0.00000 -0.00430 -0.00430 3.05427 D85 -0.09345 0.00010 0.00000 -0.00515 -0.00515 -0.09860 D86 -0.00656 -0.00006 0.00000 -0.00192 -0.00193 -0.00848 D87 3.12461 0.00021 0.00000 -0.00277 -0.00278 3.12183 D88 1.86768 -0.00025 0.00000 -0.00638 -0.00642 1.86126 D89 -1.26713 -0.00035 0.00000 -0.00779 -0.00782 -1.27495 D90 0.00442 -0.00007 0.00000 -0.00373 -0.00372 0.00070 D91 -3.13039 -0.00018 0.00000 -0.00513 -0.00512 -3.13551 D92 -3.06652 0.00013 0.00000 -0.00349 -0.00349 -3.07001 D93 0.08186 0.00003 0.00000 -0.00490 -0.00490 0.07696 D94 -0.00845 0.00004 0.00000 0.00246 0.00245 -0.00600 D95 3.12777 0.00012 0.00000 0.00357 0.00356 3.13133 D96 0.00921 0.00001 0.00000 -0.00045 -0.00044 0.00877 D97 -3.12412 -0.00020 0.00000 0.00022 0.00024 -3.12388 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.040337 0.001800 NO RMS Displacement 0.010656 0.001200 NO Predicted change in Energy=-7.908745D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.595450 -0.788566 -0.758456 2 6 0 1.518934 -1.303607 0.053498 3 6 0 1.573795 1.377638 -0.035159 4 6 0 2.740323 0.781431 -0.636867 5 1 0 3.593074 -1.180341 -0.418456 6 1 0 2.462226 -1.079126 -1.834654 7 1 0 3.640499 0.930924 0.021448 8 1 0 2.965554 1.204077 -1.648823 9 6 0 1.246964 -0.704779 1.333467 10 1 0 0.318753 -1.112007 1.806602 11 1 0 2.105814 -0.873597 2.040401 12 6 0 1.126629 0.875451 1.239903 13 1 0 0.078502 1.192874 1.471571 14 1 0 1.788643 1.240879 2.072954 15 1 0 1.026253 2.166230 -0.562071 16 1 0 0.885023 -2.107566 -0.337486 17 6 0 -0.687348 -0.669832 -1.351918 18 1 0 -1.148385 -1.344970 -0.631774 19 6 0 -0.649832 0.688414 -1.365419 20 1 0 -1.063875 1.399500 -0.651180 21 6 0 -0.002229 1.115727 -2.640285 22 6 0 -0.059097 -1.157433 -2.614852 23 8 0 0.338424 -0.038859 -3.375411 24 8 0 0.280482 2.188296 -3.145005 25 8 0 0.176186 -2.254424 -3.090851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443407 0.000000 3 C 2.501875 2.683272 0.000000 4 C 1.581349 2.513122 1.441632 0.000000 5 H 1.124430 2.130726 3.281412 2.150218 0.000000 6 H 1.122664 2.122571 3.172252 2.230180 1.815125 7 H 2.158015 3.081428 2.115189 1.125186 2.157129 8 H 2.213676 3.358436 2.137997 1.119560 2.755546 9 C 2.490297 1.439057 2.513248 2.884642 2.966417 10 H 3.444922 2.133195 3.341488 3.926786 3.959385 11 H 2.842635 2.115921 3.107901 3.210838 2.889985 12 C 2.986608 2.511922 1.441503 2.476916 3.613832 13 H 3.903096 3.212195 2.130792 3.420539 4.642906 14 H 3.575818 3.259656 2.123441 2.908594 3.914767 15 H 3.351383 3.558290 1.095133 2.204835 4.220039 16 H 2.200576 1.095930 3.565454 3.446458 2.863537 17 C 3.338121 2.691569 3.322462 3.790302 4.410667 18 H 3.787075 2.754251 3.895999 4.432117 4.749110 19 C 3.616867 3.268795 2.681257 3.468803 4.731938 20 H 4.264950 3.804506 2.708738 3.854107 5.328876 21 C 3.730355 3.927287 3.055999 3.412775 4.809850 22 C 3.260197 3.103488 3.968342 3.938067 4.261811 23 O 3.536195 3.840652 3.832739 3.733848 4.543051 24 O 4.462779 4.894648 3.464241 3.784289 5.454819 25 O 3.666284 3.548796 4.947974 4.670466 4.468834 6 7 8 9 10 6 H 0.000000 7 H 2.978882 0.000000 8 H 2.345397 1.822078 0.000000 9 C 3.413794 3.182127 3.935904 0.000000 10 H 4.225435 4.288862 4.930494 1.118600 0.000000 11 H 3.896834 3.112511 4.320446 1.125113 1.817990 12 C 3.880346 2.794146 3.440114 1.587564 2.218963 13 H 4.666396 3.854776 4.251125 2.232815 2.341462 14 H 4.594076 2.781029 3.903601 2.150777 2.787040 15 H 3.770122 2.949704 2.422325 3.447386 4.105850 16 H 2.405571 4.117512 4.124948 2.211538 2.430826 17 C 3.212534 4.814438 4.116234 3.309693 3.344249 18 H 3.814985 5.342266 4.945355 3.163813 2.855249 19 C 3.609610 4.515435 3.662956 3.580895 3.773777 20 H 4.469629 4.775262 4.155693 3.702268 3.776244 21 C 3.397052 4.515356 3.130262 4.545924 4.984038 22 C 2.640438 4.999832 3.957077 4.183289 4.437802 23 O 2.822521 4.835579 3.380504 4.841738 5.292003 24 O 4.141627 4.785094 3.227516 5.418549 5.950788 25 O 2.861003 5.642190 4.671322 4.808592 5.030953 11 12 13 14 15 11 H 0.000000 12 C 2.158418 0.000000 13 H 2.950231 1.119374 0.000000 14 H 2.138379 1.125067 1.813436 0.000000 15 H 4.144739 2.218850 2.445681 2.894974 0.000000 16 H 2.944038 3.383034 3.849166 4.223605 4.282023 17 C 4.398988 3.520787 3.468183 4.638006 3.406396 18 H 4.237042 3.689055 3.517097 4.756922 4.130670 19 C 4.651137 3.158876 2.972115 4.251328 2.374567 20 H 4.739041 2.940940 2.419461 3.947522 2.228104 21 C 5.505459 4.048198 4.113373 5.043562 2.545644 22 C 5.141865 4.516380 4.716114 5.580463 4.054458 23 O 5.757731 4.770571 5.007790 5.781483 3.640110 24 O 6.292492 4.654776 4.726990 5.513551 2.688533 25 O 5.653308 5.427235 5.719188 6.440656 5.163286 16 17 18 19 20 16 H 0.000000 17 C 2.359767 0.000000 18 H 2.191554 1.089483 0.000000 19 C 3.351110 1.358832 2.218433 0.000000 20 H 4.024441 2.216967 2.745840 1.089593 0.000000 21 C 4.059522 2.305970 3.376806 1.492404 2.272479 22 C 2.642066 1.492466 2.270312 2.305906 3.376906 23 O 3.715819 2.354753 3.382909 2.354919 3.384782 24 O 5.167404 3.510093 4.565300 2.506403 2.940860 25 O 2.846934 2.506095 2.937457 3.509946 4.565185 21 22 23 24 25 21 C 0.000000 22 C 2.274013 0.000000 23 O 1.410504 1.409851 0.000000 24 O 1.218635 3.404450 2.239791 0.000000 25 O 3.404814 1.218739 2.239649 4.444274 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136623 0.806643 1.422725 2 6 0 1.382883 1.368833 0.116310 3 6 0 1.438176 -1.313836 0.129662 4 6 0 1.373993 -0.756400 1.457611 5 1 0 1.856902 1.207696 2.187380 6 1 0 0.097098 1.044527 1.773685 7 1 0 2.361678 -0.879498 1.982367 8 1 0 0.576590 -1.230186 2.084579 9 6 0 2.444196 0.836013 -0.696465 10 1 0 2.453499 1.272710 -1.726259 11 1 0 3.444641 1.033527 -0.221096 12 6 0 2.373724 -0.746019 -0.808563 13 1 0 2.143835 -1.044169 -1.862724 14 1 0 3.425202 -1.074451 -0.579864 15 1 0 0.759994 -2.123643 -0.159470 16 1 0 0.723722 2.156923 -0.265111 17 6 0 -0.808723 0.681909 -1.287095 18 1 0 -0.386509 1.395099 -1.994250 19 6 0 -0.748210 -0.675573 -1.285073 20 1 0 -0.253385 -1.347498 -1.985699 21 6 0 -1.600278 -1.170016 -0.164013 22 6 0 -1.696443 1.101962 -0.163278 23 8 0 -2.164021 -0.055660 0.491674 24 8 0 -1.888678 -2.268220 0.278533 25 8 0 -2.069666 2.172364 0.284236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1550535 0.7313508 0.5981825 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.6321682724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004502 0.000023 0.002270 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.667015250201E-02 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210975 0.000099982 0.000100025 2 6 -0.000211066 -0.000238461 -0.000632728 3 6 0.000304823 -0.000060034 0.000070536 4 6 -0.000069578 0.000148370 0.000148532 5 1 -0.000079288 0.000112845 0.000350269 6 1 0.000457912 -0.000168580 0.000097391 7 1 0.000173902 0.000128402 -0.000279179 8 1 -0.000105187 -0.000228140 0.000346451 9 6 0.000062303 -0.000024679 -0.000026925 10 1 0.000035799 -0.000029134 0.000041819 11 1 0.000037775 0.000039636 -0.000029822 12 6 0.000101957 -0.000331262 -0.000044324 13 1 0.000015201 0.000033088 0.000004368 14 1 0.000007590 -0.000017608 0.000009883 15 1 -0.000170338 0.000017201 0.000263533 16 1 -0.000113236 0.000118653 0.000030183 17 6 0.000103676 0.000135360 0.000208382 18 1 0.000231863 0.000062030 0.000169285 19 6 0.000007023 0.000099524 -0.000357157 20 1 -0.000044516 0.000167215 -0.000198917 21 6 -0.000152172 -0.000208837 -0.000075596 22 6 0.000136670 -0.000076492 0.000170298 23 8 -0.000106242 -0.000036913 -0.000084857 24 8 -0.000239759 0.000298466 -0.000212518 25 8 -0.000174135 -0.000040633 -0.000068932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632728 RMS 0.000179531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000576736 RMS 0.000148541 Search for a saddle point. Step number 57 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00735 0.00095 0.00177 0.00257 0.00736 Eigenvalues --- 0.00975 0.01334 0.01528 0.01954 0.02332 Eigenvalues --- 0.02593 0.03022 0.03185 0.03353 0.03633 Eigenvalues --- 0.03721 0.03791 0.04024 0.04177 0.04492 Eigenvalues --- 0.04771 0.05135 0.05241 0.05637 0.05946 Eigenvalues --- 0.06181 0.06425 0.06746 0.06939 0.07464 Eigenvalues --- 0.07579 0.08568 0.08874 0.09532 0.10117 Eigenvalues --- 0.11431 0.12695 0.13125 0.14459 0.16999 Eigenvalues --- 0.17824 0.22321 0.26327 0.26762 0.28748 Eigenvalues --- 0.31480 0.31654 0.31851 0.31971 0.33209 Eigenvalues --- 0.33695 0.34736 0.35101 0.35393 0.35508 Eigenvalues --- 0.36099 0.37770 0.38664 0.38951 0.40941 Eigenvalues --- 0.43534 0.46471 0.47298 0.52572 0.59064 Eigenvalues --- 0.67347 1.04937 1.19856 1.27960 Eigenvectors required to have negative eigenvalues: R11 R7 A12 D41 D51 1 -0.53813 -0.48995 0.18033 -0.17097 0.16297 D23 D40 D24 D49 D5 1 -0.15865 -0.15413 -0.15201 0.14722 0.14628 RFO step: Lambda0=2.379340697D-07 Lambda=-1.01632471D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00582878 RMS(Int)= 0.00001228 Iteration 2 RMS(Cart)= 0.00001791 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72764 -0.00020 0.00000 -0.00042 -0.00042 2.72722 R2 2.98832 0.00004 0.00000 -0.00018 -0.00018 2.98814 R3 2.12486 0.00000 0.00000 0.00010 0.00010 2.12496 R4 2.12153 -0.00010 0.00000 -0.00025 -0.00025 2.12128 R5 2.71942 -0.00010 0.00000 -0.00007 -0.00007 2.71936 R6 2.07101 -0.00003 0.00000 -0.00012 -0.00012 2.07089 R7 5.08633 -0.00005 0.00000 -0.00528 -0.00528 5.08105 R8 2.72429 -0.00004 0.00000 -0.00058 -0.00058 2.72371 R9 2.72405 -0.00008 0.00000 -0.00032 -0.00032 2.72373 R10 2.06950 -0.00003 0.00000 -0.00011 -0.00011 2.06939 R11 5.06684 0.00051 0.00000 0.00603 0.00603 5.07287 R12 2.12629 -0.00001 0.00000 0.00005 0.00005 2.12634 R13 2.11566 -0.00042 0.00000 -0.00053 -0.00053 2.11513 R14 2.11385 0.00000 0.00000 0.00011 0.00011 2.11396 R15 2.12616 0.00000 0.00000 -0.00006 -0.00006 2.12610 R16 3.00006 -0.00023 0.00000 0.00061 0.00061 3.00067 R17 2.11531 0.00000 0.00000 -0.00015 -0.00015 2.11516 R18 2.12607 0.00001 0.00000 0.00002 0.00002 2.12609 R19 2.05883 -0.00002 0.00000 0.00003 0.00003 2.05886 R20 2.56782 0.00018 0.00000 -0.00024 -0.00024 2.56758 R21 2.82035 -0.00004 0.00000 0.00004 0.00004 2.82040 R22 2.05903 0.00000 0.00000 -0.00006 -0.00006 2.05897 R23 2.82023 0.00008 0.00000 0.00027 0.00027 2.82051 R24 2.66547 0.00005 0.00000 0.00016 0.00016 2.66563 R25 2.30289 0.00030 0.00000 0.00001 0.00001 2.30290 R26 2.66423 0.00004 0.00000 -0.00012 -0.00012 2.66411 R27 2.30308 0.00003 0.00000 -0.00001 -0.00001 2.30307 A1 1.95988 -0.00001 0.00000 0.00012 0.00012 1.95999 A2 1.94689 -0.00011 0.00000 -0.00039 -0.00039 1.94650 A3 1.93734 0.00013 0.00000 0.00028 0.00028 1.93761 A4 1.81459 0.00005 0.00000 -0.00043 -0.00043 1.81417 A5 1.91934 -0.00004 0.00000 0.00033 0.00033 1.91967 A6 1.88070 -0.00003 0.00000 0.00006 0.00006 1.88076 A7 2.08611 -0.00017 0.00000 0.00013 0.00014 2.08625 A8 2.08572 0.00027 0.00000 -0.00007 -0.00007 2.08565 A9 1.80657 0.00031 0.00000 0.00321 0.00321 1.80979 A10 2.10978 -0.00010 0.00000 -0.00002 -0.00002 2.10976 A11 1.78394 -0.00015 0.00000 -0.00284 -0.00284 1.78109 A12 1.06136 0.00001 0.00000 0.00035 0.00035 1.06172 A13 2.06704 -0.00021 0.00000 -0.00043 -0.00042 2.06661 A14 2.09619 0.00025 0.00000 -0.00061 -0.00061 2.09558 A15 1.93658 0.00025 0.00000 0.00377 0.00376 1.94034 A16 2.11923 -0.00004 0.00000 0.00096 0.00095 2.12018 A17 1.66296 -0.00004 0.00000 -0.00356 -0.00356 1.65940 A18 1.08348 -0.00008 0.00000 -0.00143 -0.00142 1.08207 A19 1.94825 0.00004 0.00000 0.00037 0.00036 1.94861 A20 1.82367 0.00007 0.00000 -0.00015 -0.00014 1.82352 A21 1.90047 -0.00012 0.00000 0.00041 0.00041 1.90088 A22 1.92646 -0.00001 0.00000 0.00013 0.00013 1.92659 A23 1.96484 0.00010 0.00000 -0.00053 -0.00052 1.96432 A24 1.89414 -0.00009 0.00000 -0.00022 -0.00022 1.89392 A25 1.96226 -0.00001 0.00000 -0.00064 -0.00063 1.96163 A26 1.93067 -0.00004 0.00000 0.00040 0.00040 1.93107 A27 1.95639 0.00009 0.00000 0.00096 0.00095 1.95734 A28 1.88918 0.00001 0.00000 -0.00008 -0.00008 1.88910 A29 1.90117 -0.00005 0.00000 -0.00036 -0.00036 1.90082 A30 1.81754 -0.00001 0.00000 -0.00029 -0.00029 1.81725 A31 1.95561 0.00003 0.00000 -0.00063 -0.00064 1.95497 A32 1.95491 -0.00002 0.00000 0.00091 0.00092 1.95583 A33 1.93827 0.00000 0.00000 -0.00021 -0.00021 1.93806 A34 1.91882 0.00000 0.00000 -0.00031 -0.00031 1.91850 A35 1.80808 -0.00001 0.00000 0.00007 0.00007 1.80815 A36 1.88138 0.00000 0.00000 0.00012 0.00012 1.88151 A37 1.42611 -0.00036 0.00000 -0.00324 -0.00323 1.42288 A38 1.79048 0.00028 0.00000 0.00226 0.00225 1.79273 A39 1.59067 0.00024 0.00000 0.00245 0.00245 1.59312 A40 2.26227 0.00006 0.00000 -0.00036 -0.00036 2.26190 A41 2.13532 -0.00005 0.00000 0.00007 0.00007 2.13540 A42 1.88235 -0.00002 0.00000 0.00021 0.00021 1.88256 A43 1.84929 -0.00034 0.00000 -0.00240 -0.00242 1.84687 A44 1.39201 -0.00002 0.00000 0.00114 0.00114 1.39315 A45 1.56114 0.00058 0.00000 -0.00069 -0.00068 1.56046 A46 2.25923 0.00005 0.00000 0.00015 0.00014 2.25938 A47 1.88249 -0.00002 0.00000 -0.00009 -0.00009 1.88240 A48 2.13885 -0.00005 0.00000 0.00008 0.00008 2.13894 A49 1.89192 -0.00001 0.00000 -0.00011 -0.00011 1.89181 A50 2.35530 -0.00007 0.00000 0.00015 0.00015 2.35544 A51 2.03596 0.00008 0.00000 -0.00003 -0.00003 2.03592 A52 1.89228 0.00005 0.00000 -0.00011 -0.00011 1.89217 A53 2.35440 -0.00006 0.00000 -0.00012 -0.00012 2.35428 A54 2.03646 0.00002 0.00000 0.00024 0.00024 2.03669 A55 1.87569 0.00001 0.00000 0.00010 0.00010 1.87579 D1 -0.62871 -0.00015 0.00000 -0.00057 -0.00057 -0.62929 D2 2.45328 -0.00004 0.00000 0.00028 0.00028 2.45356 D3 1.33846 -0.00021 0.00000 -0.00176 -0.00177 1.33669 D4 1.40034 -0.00017 0.00000 -0.00129 -0.00129 1.39905 D5 -1.80085 -0.00005 0.00000 -0.00044 -0.00044 -1.80129 D6 -2.91567 -0.00022 0.00000 -0.00248 -0.00248 -2.91815 D7 -2.78520 -0.00019 0.00000 -0.00129 -0.00129 -2.78649 D8 0.29679 -0.00008 0.00000 -0.00044 -0.00044 0.29635 D9 -0.81802 -0.00024 0.00000 -0.00248 -0.00249 -0.82051 D10 -0.26314 0.00004 0.00000 0.00206 0.00207 -0.26108 D11 1.81898 0.00010 0.00000 0.00232 0.00232 1.82130 D12 -2.44308 -0.00002 0.00000 0.00218 0.00219 -2.44089 D13 -2.37033 0.00014 0.00000 0.00274 0.00274 -2.36759 D14 -0.28820 0.00020 0.00000 0.00300 0.00300 -0.28521 D15 1.73293 0.00008 0.00000 0.00286 0.00286 1.73579 D16 1.90337 0.00017 0.00000 0.00275 0.00275 1.90612 D17 -2.29769 0.00022 0.00000 0.00300 0.00300 -2.29469 D18 -0.27657 0.00011 0.00000 0.00287 0.00287 -0.27370 D19 3.02319 0.00016 0.00000 -0.00344 -0.00344 3.01975 D20 -1.14569 0.00014 0.00000 -0.00370 -0.00370 -1.14939 D21 0.87445 0.00016 0.00000 -0.00322 -0.00322 0.87123 D22 -0.05796 0.00003 0.00000 -0.00431 -0.00431 -0.06226 D23 2.05635 0.00002 0.00000 -0.00457 -0.00456 2.05178 D24 -2.20670 0.00003 0.00000 -0.00408 -0.00408 -2.21078 D25 1.04387 -0.00004 0.00000 -0.00549 -0.00549 1.03838 D26 -3.12501 -0.00006 0.00000 -0.00575 -0.00575 -3.13075 D27 -1.10487 -0.00004 0.00000 -0.00527 -0.00526 -1.11014 D28 2.93766 0.00019 0.00000 -0.00465 -0.00465 2.93301 D29 -1.09608 0.00019 0.00000 -0.00558 -0.00559 -1.10167 D30 0.79895 0.00025 0.00000 -0.00455 -0.00455 0.79440 D31 -1.16754 0.00007 0.00000 -0.00437 -0.00438 -1.17191 D32 1.08190 0.00007 0.00000 -0.00531 -0.00532 1.07659 D33 2.97694 0.00013 0.00000 -0.00428 -0.00428 2.97266 D34 0.90464 0.00004 0.00000 -0.00295 -0.00295 0.90169 D35 -3.12911 0.00004 0.00000 -0.00388 -0.00389 -3.13300 D36 -1.23407 0.00009 0.00000 -0.00285 -0.00285 -1.23692 D37 0.94057 0.00007 0.00000 0.00051 0.00051 0.94108 D38 -1.07957 -0.00003 0.00000 0.00039 0.00039 -1.07918 D39 3.08418 0.00001 0.00000 0.00094 0.00094 3.08511 D40 -2.16054 0.00000 0.00000 0.00268 0.00268 -2.15786 D41 2.10251 -0.00011 0.00000 0.00256 0.00256 2.10507 D42 -0.01693 -0.00006 0.00000 0.00311 0.00311 -0.01383 D43 -0.95538 0.00007 0.00000 0.00268 0.00268 -0.95269 D44 -2.97552 -0.00003 0.00000 0.00256 0.00257 -2.97295 D45 1.18823 0.00001 0.00000 0.00311 0.00311 1.19134 D46 -0.69289 -0.00011 0.00000 -0.00413 -0.00413 -0.69701 D47 -2.85875 -0.00012 0.00000 -0.00393 -0.00392 -2.86268 D48 1.31982 -0.00010 0.00000 -0.00456 -0.00456 1.31526 D49 2.40766 -0.00003 0.00000 -0.00636 -0.00637 2.40129 D50 0.24179 -0.00004 0.00000 -0.00616 -0.00616 0.23563 D51 -1.86282 -0.00002 0.00000 -0.00680 -0.00680 -1.86962 D52 1.35424 0.00009 0.00000 -0.00211 -0.00211 1.35213 D53 -0.81163 0.00008 0.00000 -0.00191 -0.00191 -0.81354 D54 -2.91624 0.00009 0.00000 -0.00254 -0.00255 -2.91879 D55 0.99985 -0.00005 0.00000 -0.00934 -0.00933 0.99052 D56 -3.04402 0.00001 0.00000 -0.00892 -0.00892 -3.05294 D57 -0.89268 -0.00017 0.00000 -0.00883 -0.00883 -0.90151 D58 -1.15023 0.00012 0.00000 -0.00837 -0.00836 -1.15859 D59 1.08908 0.00018 0.00000 -0.00795 -0.00795 1.08114 D60 -3.04276 0.00000 0.00000 -0.00786 -0.00786 -3.05062 D61 2.98748 0.00013 0.00000 -0.01185 -0.01185 2.97563 D62 -1.05639 0.00018 0.00000 -0.01143 -0.01143 -1.06783 D63 1.09495 0.00000 0.00000 -0.01134 -0.01134 1.08360 D64 -0.20059 0.00001 0.00000 0.00526 0.00526 -0.19533 D65 1.98528 0.00001 0.00000 0.00575 0.00575 1.99103 D66 -2.29121 0.00000 0.00000 0.00579 0.00579 -2.28542 D67 -2.38341 -0.00001 0.00000 0.00567 0.00567 -2.37775 D68 -0.19754 -0.00001 0.00000 0.00616 0.00616 -0.19138 D69 1.80915 -0.00002 0.00000 0.00620 0.00620 1.81535 D70 1.88709 0.00001 0.00000 0.00606 0.00606 1.89315 D71 -2.21022 0.00000 0.00000 0.00655 0.00655 -2.20367 D72 -0.20354 -0.00001 0.00000 0.00659 0.00659 -0.19694 D73 0.01639 -0.00010 0.00000 0.00651 0.00651 0.02289 D74 -1.55013 0.00019 0.00000 0.00694 0.00694 -1.54319 D75 1.66885 0.00041 0.00000 0.00489 0.00489 1.67374 D76 1.58024 -0.00033 0.00000 0.00404 0.00403 1.58427 D77 0.01372 -0.00004 0.00000 0.00446 0.00446 0.01819 D78 -3.05049 0.00018 0.00000 0.00242 0.00242 -3.04807 D79 -1.64784 -0.00045 0.00000 0.00303 0.00302 -1.64482 D80 3.06883 -0.00016 0.00000 0.00345 0.00346 3.07228 D81 0.00462 0.00006 0.00000 0.00141 0.00141 0.00603 D82 -1.81690 -0.00043 0.00000 -0.00387 -0.00387 -1.82077 D83 1.31341 -0.00016 0.00000 -0.00336 -0.00336 1.31006 D84 3.05427 -0.00016 0.00000 -0.00159 -0.00159 3.05267 D85 -0.09860 0.00011 0.00000 -0.00108 -0.00109 -0.09969 D86 -0.00848 -0.00005 0.00000 -0.00064 -0.00065 -0.00913 D87 3.12183 0.00021 0.00000 -0.00014 -0.00014 3.12169 D88 1.86126 -0.00021 0.00000 -0.00450 -0.00451 1.85675 D89 -1.27495 -0.00032 0.00000 -0.00569 -0.00570 -1.28065 D90 0.00070 -0.00004 0.00000 -0.00173 -0.00173 -0.00103 D91 -3.13551 -0.00015 0.00000 -0.00292 -0.00291 -3.13843 D92 -3.07001 0.00015 0.00000 -0.00361 -0.00361 -3.07362 D93 0.07696 0.00004 0.00000 -0.00479 -0.00479 0.07217 D94 -0.00600 0.00001 0.00000 0.00130 0.00130 -0.00471 D95 3.13133 0.00010 0.00000 0.00224 0.00223 3.13356 D96 0.00877 0.00003 0.00000 -0.00045 -0.00045 0.00832 D97 -3.12388 -0.00018 0.00000 -0.00086 -0.00085 -3.12473 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.035120 0.001800 NO RMS Displacement 0.005830 0.001200 NO Predicted change in Energy=-4.981419D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.598509 -0.791680 -0.755225 2 6 0 1.518769 -1.303987 0.053777 3 6 0 1.577561 1.377026 -0.038535 4 6 0 2.744220 0.778388 -0.636835 5 1 0 3.594488 -1.183058 -0.409818 6 1 0 2.469744 -1.085067 -1.831062 7 1 0 3.643608 0.928567 0.022444 8 1 0 2.971238 1.199005 -1.648927 9 6 0 1.242793 -0.702614 1.331656 10 1 0 0.310421 -1.105984 1.800026 11 1 0 2.097017 -0.874102 2.043486 12 6 0 1.128725 0.878348 1.237127 13 1 0 0.082067 1.199789 1.469514 14 1 0 1.792945 1.241735 2.069328 15 1 0 1.030651 2.163084 -0.569752 16 1 0 0.885968 -2.108519 -0.337652 17 6 0 -0.684716 -0.672098 -1.351530 18 1 0 -1.142095 -1.350704 -0.632285 19 6 0 -0.653489 0.686206 -1.361956 20 1 0 -1.066856 1.393778 -0.643893 21 6 0 -0.012051 1.119387 -2.638126 22 6 0 -0.056716 -1.154188 -2.616730 23 8 0 0.333429 -0.032169 -3.375911 24 8 0 0.261897 2.194348 -3.142605 25 8 0 0.182637 -2.249155 -3.095341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443185 0.000000 3 C 2.501852 2.683246 0.000000 4 C 1.581253 2.512959 1.441327 0.000000 5 H 1.124481 2.130295 3.280225 2.149829 0.000000 6 H 1.122534 2.122475 3.173491 2.230243 1.815100 7 H 2.157835 3.082243 2.115037 1.125211 2.155974 8 H 2.213698 3.357654 2.137146 1.119280 2.756458 9 C 2.490175 1.439022 2.512846 2.884893 2.965473 10 H 3.444335 2.132767 3.339355 3.925879 3.959098 11 H 2.844481 2.116156 3.110020 3.214610 2.890774 12 C 2.986423 2.512973 1.441335 2.476196 3.611344 13 H 3.904855 3.215170 2.131226 3.420722 4.641869 14 H 3.572367 3.258576 2.123153 2.905672 3.907857 15 H 3.350106 3.556351 1.095075 2.204133 4.218473 16 H 2.200280 1.095868 3.566062 3.446280 2.863175 17 C 3.339079 2.688776 3.322765 3.791082 4.411292 18 H 3.784143 2.748283 3.897381 4.431308 4.744767 19 C 3.623225 3.268620 2.684448 3.475446 4.737724 20 H 4.268902 3.801334 2.712874 3.860448 5.331323 21 C 3.743330 3.932238 3.057960 3.423226 4.824286 22 C 3.262948 3.104223 3.965475 3.937013 4.266449 23 O 3.546187 3.845168 3.830375 3.737841 4.555959 24 O 4.480592 4.902544 3.469040 3.800757 5.475505 25 O 3.665626 3.549019 4.943588 4.666045 4.470943 6 7 8 9 10 6 H 0.000000 7 H 2.977947 0.000000 8 H 2.345561 1.821730 0.000000 9 C 3.413863 3.184133 3.935423 0.000000 10 H 4.224680 4.290610 4.928307 1.118658 0.000000 11 H 3.898148 3.118681 4.323882 1.125083 1.817958 12 C 3.881638 2.793315 3.439038 1.587888 2.219020 13 H 4.670692 3.853848 4.251116 2.232807 2.340507 14 H 4.591852 2.777186 3.900721 2.151121 2.789657 15 H 3.769931 2.949961 2.420733 3.445661 4.101388 16 H 2.405426 4.118027 4.124017 2.211443 2.430226 17 C 3.217314 4.815010 4.117703 3.303893 3.333296 18 H 3.814840 5.341039 4.945107 3.156703 2.843559 19 C 3.621057 4.521100 3.672052 3.574948 3.760213 20 H 4.479016 4.780052 4.165842 3.692172 3.757452 21 C 3.416179 4.525360 3.144021 4.544611 4.975285 22 C 2.646705 4.999550 3.955081 4.181195 4.432251 23 O 2.838837 4.840363 3.384716 4.841242 5.286202 24 O 4.165248 4.801635 3.249970 5.419737 5.943412 25 O 2.860832 5.638867 4.664571 4.807704 5.028696 11 12 13 14 15 11 H 0.000000 12 C 2.158445 0.000000 13 H 2.947964 1.119295 0.000000 14 H 2.137731 1.125076 1.813460 0.000000 15 H 4.146161 2.219229 2.446702 2.897364 0.000000 16 H 2.942830 3.385296 3.854479 4.223785 4.280350 17 C 4.393744 3.520454 3.471341 4.637222 3.404691 18 H 4.228327 3.690527 3.524365 4.757511 4.131760 19 C 4.647245 3.157283 2.970191 4.250572 2.375939 20 H 4.730263 2.936747 2.413327 3.945015 2.235367 21 C 5.508145 4.046857 4.109504 5.043124 2.540611 22 C 5.141462 4.515382 4.717823 5.578604 4.046824 23 O 5.760986 4.768821 5.005901 5.779588 3.630397 24 O 6.299094 4.654599 4.721559 5.515053 2.685430 25 O 5.653598 5.426475 5.722170 6.438416 5.154181 16 17 18 19 20 16 H 0.000000 17 C 2.357605 0.000000 18 H 2.184978 1.089501 0.000000 19 C 3.351062 1.358703 2.218142 0.000000 20 H 4.021615 2.216895 2.745537 1.089562 0.000000 21 C 4.064234 2.305911 3.376647 1.492547 2.272634 22 C 2.644541 1.492489 2.270393 2.306002 3.377069 23 O 3.721229 2.354623 3.382778 2.355012 3.384973 24 O 5.174156 3.510063 4.565116 2.506618 2.941098 25 O 2.849439 2.506050 2.937477 3.509996 4.565281 21 22 23 24 25 21 C 0.000000 22 C 2.274114 0.000000 23 O 1.410590 1.409786 0.000000 24 O 1.218642 3.404519 2.239849 0.000000 25 O 3.405000 1.218733 2.239751 4.444461 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146813 0.817513 1.417288 2 6 0 1.388112 1.367101 0.104843 3 6 0 1.433685 -1.315505 0.141669 4 6 0 1.376991 -0.746183 1.464575 5 1 0 1.874068 1.221457 2.173851 6 1 0 0.110893 1.063806 1.772664 7 1 0 2.365940 -0.869325 1.986989 8 1 0 0.580031 -1.211195 2.098141 9 6 0 2.442589 0.822846 -0.709190 10 1 0 2.445132 1.248369 -1.743753 11 1 0 3.446921 1.023461 -0.243484 12 6 0 2.368952 -0.760485 -0.804203 13 1 0 2.137403 -1.069157 -1.854883 14 1 0 3.420011 -1.088546 -0.573018 15 1 0 0.748745 -2.122866 -0.138003 16 1 0 0.730613 2.155109 -0.279428 17 6 0 -0.807250 0.679122 -1.286771 18 1 0 -0.383703 1.389559 -1.995925 19 6 0 -0.750808 -0.678402 -1.282534 20 1 0 -0.255884 -1.352958 -1.980509 21 6 0 -1.605657 -1.168432 -0.161462 22 6 0 -1.693287 1.103993 -0.163407 23 8 0 -2.164836 -0.051033 0.493140 24 8 0 -1.899955 -2.265041 0.281170 25 8 0 -2.062836 2.176434 0.282255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1544207 0.7307469 0.5978394 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.5583499047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002546 -0.000641 0.001323 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.667732693211E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065244 0.000041670 0.000095361 2 6 -0.000253582 -0.000197494 -0.000502279 3 6 0.000130848 0.000002144 0.000188458 4 6 0.000143893 0.000177396 0.000100745 5 1 -0.000067467 0.000101799 0.000322198 6 1 0.000431558 -0.000167688 0.000043876 7 1 0.000175149 0.000135402 -0.000266450 8 1 -0.000022701 -0.000222210 0.000155661 9 6 -0.000039332 -0.000073640 0.000085127 10 1 0.000055262 -0.000045013 0.000066774 11 1 0.000052192 0.000052865 -0.000049743 12 6 0.000142214 -0.000387768 -0.000028871 13 1 0.000004364 0.000041370 -0.000020615 14 1 -0.000008429 -0.000024990 0.000014338 15 1 -0.000267946 0.000064932 0.000313473 16 1 -0.000111287 0.000078697 0.000010843 17 6 -0.000023023 0.000058619 0.000240502 18 1 0.000235151 0.000051040 0.000184249 19 6 0.000155658 0.000200575 -0.000495700 20 1 -0.000078580 0.000199929 -0.000231019 21 6 -0.000176349 -0.000270688 -0.000049685 22 6 0.000070508 -0.000048870 0.000140256 23 8 -0.000116265 0.000009381 -0.000096183 24 8 -0.000222617 0.000242293 -0.000157600 25 8 -0.000143975 -0.000019752 -0.000063716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502279 RMS 0.000174827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559897 RMS 0.000144666 Search for a saddle point. Step number 58 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00713 0.00095 0.00193 0.00242 0.00713 Eigenvalues --- 0.00982 0.01334 0.01527 0.01953 0.02326 Eigenvalues --- 0.02594 0.03023 0.03185 0.03351 0.03634 Eigenvalues --- 0.03721 0.03791 0.04025 0.04177 0.04492 Eigenvalues --- 0.04765 0.05131 0.05241 0.05637 0.05938 Eigenvalues --- 0.06180 0.06424 0.06740 0.06939 0.07462 Eigenvalues --- 0.07578 0.08565 0.08864 0.09524 0.10115 Eigenvalues --- 0.11424 0.12693 0.13122 0.14461 0.16995 Eigenvalues --- 0.17803 0.22303 0.26304 0.26694 0.28749 Eigenvalues --- 0.31480 0.31654 0.31850 0.31971 0.33201 Eigenvalues --- 0.33693 0.34730 0.35101 0.35393 0.35509 Eigenvalues --- 0.36098 0.37768 0.38647 0.38950 0.40877 Eigenvalues --- 0.43521 0.46473 0.47295 0.52418 0.59064 Eigenvalues --- 0.67309 1.04542 1.19833 1.27608 Eigenvectors required to have negative eigenvalues: R11 R7 A12 D41 D23 1 -0.53348 -0.49916 0.18279 -0.16593 -0.16338 D51 D24 D5 D40 D2 1 0.15648 -0.15600 0.14885 -0.14837 0.14492 RFO step: Lambda0=1.622841529D-07 Lambda=-1.35722003D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00987800 RMS(Int)= 0.00003545 Iteration 2 RMS(Cart)= 0.00004854 RMS(Int)= 0.00000957 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72722 -0.00001 0.00000 -0.00024 -0.00024 2.72698 R2 2.98814 0.00011 0.00000 0.00100 0.00100 2.98913 R3 2.12496 0.00000 0.00000 0.00002 0.00002 2.12498 R4 2.12128 -0.00005 0.00000 -0.00013 -0.00013 2.12115 R5 2.71936 -0.00004 0.00000 0.00016 0.00017 2.71952 R6 2.07089 0.00000 0.00000 -0.00004 -0.00004 2.07085 R7 5.08105 0.00004 0.00000 -0.00352 -0.00352 5.07753 R8 2.72371 0.00027 0.00000 0.00011 0.00011 2.72382 R9 2.72373 -0.00001 0.00000 -0.00010 -0.00010 2.72363 R10 2.06939 0.00003 0.00000 0.00018 0.00018 2.06957 R11 5.07287 0.00050 0.00000 0.00580 0.00580 5.07868 R12 2.12634 0.00000 0.00000 -0.00011 -0.00011 2.12624 R13 2.11513 -0.00023 0.00000 0.00040 0.00040 2.11553 R14 2.11396 0.00000 0.00000 0.00002 0.00002 2.11398 R15 2.12610 0.00000 0.00000 0.00002 0.00002 2.12612 R16 3.00067 -0.00020 0.00000 0.00014 0.00015 3.00082 R17 2.11516 0.00000 0.00000 -0.00003 -0.00003 2.11513 R18 2.12609 0.00000 0.00000 -0.00001 -0.00001 2.12607 R19 2.05886 -0.00001 0.00000 0.00005 0.00005 2.05891 R20 2.56758 0.00023 0.00000 -0.00002 -0.00002 2.56756 R21 2.82040 -0.00004 0.00000 0.00000 0.00000 2.82040 R22 2.05897 0.00001 0.00000 0.00002 0.00002 2.05900 R23 2.82051 -0.00002 0.00000 -0.00026 -0.00026 2.82025 R24 2.66563 0.00000 0.00000 0.00003 0.00003 2.66566 R25 2.30290 0.00023 0.00000 0.00000 0.00000 2.30290 R26 2.66411 0.00005 0.00000 -0.00010 -0.00010 2.66401 R27 2.30307 0.00001 0.00000 0.00001 0.00001 2.30308 A1 1.95999 0.00002 0.00000 0.00034 0.00032 1.96031 A2 1.94650 -0.00011 0.00000 -0.00070 -0.00069 1.94581 A3 1.93761 0.00012 0.00000 0.00082 0.00083 1.93845 A4 1.81417 0.00005 0.00000 -0.00045 -0.00044 1.81373 A5 1.91967 -0.00006 0.00000 -0.00077 -0.00077 1.91890 A6 1.88076 -0.00003 0.00000 0.00067 0.00066 1.88142 A7 2.08625 -0.00013 0.00000 0.00029 0.00029 2.08654 A8 2.08565 0.00024 0.00000 -0.00004 -0.00004 2.08561 A9 1.80979 0.00031 0.00000 0.00056 0.00056 1.81035 A10 2.10976 -0.00010 0.00000 -0.00020 -0.00019 2.10957 A11 1.78109 -0.00016 0.00000 0.00055 0.00054 1.78163 A12 1.06172 0.00001 0.00000 -0.00033 -0.00032 1.06140 A13 2.06661 -0.00020 0.00000 0.00060 0.00060 2.06721 A14 2.09558 0.00028 0.00000 0.00042 0.00042 2.09599 A15 1.94034 0.00027 0.00000 -0.00051 -0.00051 1.93984 A16 2.12018 -0.00007 0.00000 -0.00108 -0.00108 2.11911 A17 1.65940 -0.00005 0.00000 0.00129 0.00128 1.66068 A18 1.08207 -0.00010 0.00000 -0.00272 -0.00270 1.07937 A19 1.94861 -0.00005 0.00000 0.00082 0.00079 1.94940 A20 1.82352 0.00009 0.00000 -0.00028 -0.00027 1.82326 A21 1.90088 -0.00012 0.00000 -0.00059 -0.00059 1.90029 A22 1.92659 0.00000 0.00000 0.00028 0.00029 1.92688 A23 1.96432 0.00017 0.00000 0.00007 0.00008 1.96440 A24 1.89392 -0.00010 0.00000 -0.00036 -0.00036 1.89356 A25 1.96163 0.00001 0.00000 -0.00029 -0.00029 1.96134 A26 1.93107 -0.00004 0.00000 -0.00008 -0.00008 1.93100 A27 1.95734 0.00004 0.00000 0.00056 0.00053 1.95787 A28 1.88910 0.00001 0.00000 -0.00034 -0.00035 1.88875 A29 1.90082 -0.00002 0.00000 0.00056 0.00057 1.90139 A30 1.81725 0.00000 0.00000 -0.00043 -0.00042 1.81683 A31 1.95497 0.00009 0.00000 0.00037 0.00035 1.95532 A32 1.95583 -0.00006 0.00000 0.00006 0.00006 1.95589 A33 1.93806 0.00000 0.00000 -0.00030 -0.00030 1.93777 A34 1.91850 -0.00002 0.00000 -0.00051 -0.00051 1.91800 A35 1.80815 -0.00003 0.00000 0.00019 0.00020 1.80836 A36 1.88151 0.00001 0.00000 0.00019 0.00019 1.88170 A37 1.42288 -0.00036 0.00000 -0.00405 -0.00403 1.41885 A38 1.79273 0.00027 0.00000 0.00361 0.00357 1.79630 A39 1.59312 0.00026 0.00000 0.00313 0.00314 1.59626 A40 2.26190 0.00008 0.00000 0.00024 0.00023 2.26214 A41 2.13540 -0.00002 0.00000 -0.00040 -0.00040 2.13500 A42 1.88256 -0.00007 0.00000 -0.00002 -0.00002 1.88255 A43 1.84687 -0.00032 0.00000 -0.00408 -0.00412 1.84276 A44 1.39315 -0.00002 0.00000 0.00479 0.00480 1.39795 A45 1.56046 0.00056 0.00000 -0.00364 -0.00363 1.55683 A46 2.25938 0.00004 0.00000 -0.00013 -0.00013 2.25925 A47 1.88240 0.00000 0.00000 0.00000 -0.00001 1.88239 A48 2.13894 -0.00006 0.00000 0.00029 0.00030 2.13923 A49 1.89181 0.00002 0.00000 0.00007 0.00007 1.89188 A50 2.35544 -0.00009 0.00000 -0.00022 -0.00022 2.35523 A51 2.03592 0.00008 0.00000 0.00015 0.00015 2.03607 A52 1.89217 0.00005 0.00000 0.00000 0.00000 1.89216 A53 2.35428 -0.00004 0.00000 -0.00005 -0.00005 2.35423 A54 2.03669 -0.00001 0.00000 0.00005 0.00005 2.03675 A55 1.87579 0.00000 0.00000 -0.00005 -0.00005 1.87575 D1 -0.62929 -0.00016 0.00000 -0.00801 -0.00801 -0.63730 D2 2.45356 -0.00004 0.00000 -0.00686 -0.00687 2.44668 D3 1.33669 -0.00021 0.00000 -0.00677 -0.00679 1.32990 D4 1.39905 -0.00017 0.00000 -0.00881 -0.00880 1.39025 D5 -1.80129 -0.00004 0.00000 -0.00766 -0.00766 -1.80895 D6 -2.91815 -0.00021 0.00000 -0.00757 -0.00758 -2.92573 D7 -2.78649 -0.00019 0.00000 -0.00787 -0.00786 -2.79435 D8 0.29635 -0.00006 0.00000 -0.00673 -0.00672 0.28963 D9 -0.82051 -0.00023 0.00000 -0.00663 -0.00664 -0.82715 D10 -0.26108 0.00006 0.00000 0.01251 0.01251 -0.24857 D11 1.82130 0.00009 0.00000 0.01310 0.01311 1.83441 D12 -2.44089 -0.00004 0.00000 0.01228 0.01229 -2.42860 D13 -2.36759 0.00015 0.00000 0.01345 0.01345 -2.35414 D14 -0.28521 0.00018 0.00000 0.01404 0.01404 -0.27117 D15 1.73579 0.00005 0.00000 0.01322 0.01322 1.74901 D16 1.90612 0.00018 0.00000 0.01326 0.01325 1.91937 D17 -2.29469 0.00021 0.00000 0.01385 0.01384 -2.28085 D18 -0.27370 0.00008 0.00000 0.01303 0.01303 -0.26067 D19 3.01975 0.00018 0.00000 -0.00348 -0.00349 3.01626 D20 -1.14939 0.00017 0.00000 -0.00419 -0.00419 -1.15358 D21 0.87123 0.00017 0.00000 -0.00443 -0.00443 0.86679 D22 -0.06226 0.00003 0.00000 -0.00465 -0.00465 -0.06691 D23 2.05178 0.00002 0.00000 -0.00535 -0.00535 2.04644 D24 -2.21078 0.00002 0.00000 -0.00560 -0.00559 -2.21638 D25 1.03838 -0.00004 0.00000 -0.00471 -0.00471 1.03367 D26 -3.13075 -0.00005 0.00000 -0.00542 -0.00541 -3.13616 D27 -1.11014 -0.00005 0.00000 -0.00566 -0.00565 -1.11579 D28 2.93301 0.00016 0.00000 -0.01211 -0.01211 2.92090 D29 -1.10167 0.00017 0.00000 -0.01259 -0.01260 -1.11427 D30 0.79440 0.00020 0.00000 -0.01148 -0.01147 0.78293 D31 -1.17191 0.00008 0.00000 -0.01130 -0.01131 -1.18323 D32 1.07659 0.00009 0.00000 -0.01177 -0.01180 1.06479 D33 2.97266 0.00011 0.00000 -0.01066 -0.01067 2.96199 D34 0.90169 0.00004 0.00000 -0.01179 -0.01179 0.88990 D35 -3.13300 0.00005 0.00000 -0.01226 -0.01227 3.13792 D36 -1.23692 0.00008 0.00000 -0.01115 -0.01115 -1.24807 D37 0.94108 0.00004 0.00000 -0.00590 -0.00590 0.93518 D38 -1.07918 -0.00004 0.00000 -0.00622 -0.00623 -1.08541 D39 3.08511 -0.00003 0.00000 -0.00601 -0.00602 3.07909 D40 -2.15786 -0.00002 0.00000 -0.00422 -0.00421 -2.16207 D41 2.10507 -0.00010 0.00000 -0.00454 -0.00454 2.10053 D42 -0.01383 -0.00009 0.00000 -0.00433 -0.00433 -0.01816 D43 -0.95269 0.00004 0.00000 -0.00756 -0.00754 -0.96023 D44 -2.97295 -0.00004 0.00000 -0.00788 -0.00786 -2.98081 D45 1.19134 -0.00003 0.00000 -0.00767 -0.00766 1.18368 D46 -0.69701 -0.00012 0.00000 -0.00670 -0.00670 -0.70372 D47 -2.86268 -0.00013 0.00000 -0.00635 -0.00634 -2.86902 D48 1.31526 -0.00010 0.00000 -0.00642 -0.00642 1.30883 D49 2.40129 -0.00005 0.00000 -0.00837 -0.00838 2.39292 D50 0.23563 -0.00005 0.00000 -0.00802 -0.00802 0.22761 D51 -1.86962 -0.00003 0.00000 -0.00809 -0.00810 -1.87772 D52 1.35213 0.00009 0.00000 -0.00623 -0.00624 1.34588 D53 -0.81354 0.00009 0.00000 -0.00588 -0.00589 -0.81942 D54 -2.91879 0.00011 0.00000 -0.00595 -0.00596 -2.92475 D55 0.99052 -0.00001 0.00000 -0.01099 -0.01098 0.97954 D56 -3.05294 0.00003 0.00000 -0.01005 -0.01005 -3.06299 D57 -0.90151 -0.00015 0.00000 -0.00957 -0.00958 -0.91109 D58 -1.15859 0.00015 0.00000 -0.01216 -0.01214 -1.17072 D59 1.08114 0.00019 0.00000 -0.01122 -0.01121 1.06993 D60 -3.05062 0.00001 0.00000 -0.01074 -0.01074 -3.06136 D61 2.97563 0.00018 0.00000 -0.01081 -0.01080 2.96483 D62 -1.06783 0.00022 0.00000 -0.00987 -0.00987 -1.07770 D63 1.08360 0.00004 0.00000 -0.00939 -0.00940 1.07420 D64 -0.19533 0.00003 0.00000 0.01119 0.01119 -0.18415 D65 1.99103 0.00001 0.00000 0.01114 0.01114 2.00217 D66 -2.28542 0.00000 0.00000 0.01124 0.01124 -2.27418 D67 -2.37775 0.00000 0.00000 0.01075 0.01076 -2.36699 D68 -0.19138 -0.00002 0.00000 0.01071 0.01071 -0.18067 D69 1.81535 -0.00003 0.00000 0.01081 0.01081 1.82616 D70 1.89315 0.00000 0.00000 0.01111 0.01111 1.90426 D71 -2.20367 -0.00002 0.00000 0.01107 0.01107 -2.19260 D72 -0.19694 -0.00002 0.00000 0.01117 0.01117 -0.18577 D73 0.02289 -0.00010 0.00000 0.01191 0.01190 0.03480 D74 -1.54319 0.00018 0.00000 0.00895 0.00896 -1.53423 D75 1.67374 0.00040 0.00000 0.00651 0.00651 1.68025 D76 1.58427 -0.00033 0.00000 0.00961 0.00960 1.59387 D77 0.01819 -0.00005 0.00000 0.00665 0.00665 0.02484 D78 -3.04807 0.00017 0.00000 0.00421 0.00421 -3.04386 D79 -1.64482 -0.00046 0.00000 0.00728 0.00728 -1.63754 D80 3.07228 -0.00017 0.00000 0.00433 0.00433 3.07662 D81 0.00603 0.00005 0.00000 0.00188 0.00188 0.00791 D82 -1.82077 -0.00041 0.00000 -0.00539 -0.00536 -1.82613 D83 1.31006 -0.00017 0.00000 -0.00532 -0.00530 1.30476 D84 3.05267 -0.00015 0.00000 -0.00261 -0.00261 3.05006 D85 -0.09969 0.00009 0.00000 -0.00255 -0.00255 -0.10224 D86 -0.00913 -0.00004 0.00000 -0.00053 -0.00053 -0.00966 D87 3.12169 0.00020 0.00000 -0.00046 -0.00047 3.12122 D88 1.85675 -0.00018 0.00000 -0.00816 -0.00818 1.84856 D89 -1.28065 -0.00029 0.00000 -0.00976 -0.00978 -1.29043 D90 -0.00103 -0.00003 0.00000 -0.00265 -0.00264 -0.00367 D91 -3.13843 -0.00014 0.00000 -0.00425 -0.00424 3.14052 D92 -3.07362 0.00016 0.00000 -0.00486 -0.00486 -3.07849 D93 0.07217 0.00006 0.00000 -0.00646 -0.00646 0.06571 D94 -0.00471 0.00000 0.00000 0.00227 0.00226 -0.00245 D95 3.13356 0.00009 0.00000 0.00353 0.00352 3.13708 D96 0.00832 0.00002 0.00000 -0.00114 -0.00113 0.00719 D97 -3.12473 -0.00017 0.00000 -0.00119 -0.00118 -3.12591 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.039914 0.001800 NO RMS Displacement 0.009879 0.001200 NO Predicted change in Energy=-6.762580D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.599841 -0.799039 -0.748516 2 6 0 1.516033 -1.305574 0.058452 3 6 0 1.579460 1.374865 -0.042806 4 6 0 2.743078 0.772749 -0.643666 5 1 0 3.593979 -1.185599 -0.392513 6 1 0 2.478722 -1.101679 -1.822603 7 1 0 3.646723 0.929762 0.008061 8 1 0 2.962985 1.185102 -1.660950 9 6 0 1.237461 -0.699762 1.333767 10 1 0 0.300351 -1.096692 1.798191 11 1 0 2.086894 -0.875529 2.050292 12 6 0 1.134601 0.881874 1.236396 13 1 0 0.091611 1.211064 1.474277 14 1 0 1.806418 1.242326 2.063751 15 1 0 1.030006 2.158600 -0.575028 16 1 0 0.882733 -2.110062 -0.332208 17 6 0 -0.680137 -0.675030 -1.355322 18 1 0 -1.135030 -1.360499 -0.640983 19 6 0 -0.659066 0.683493 -1.359532 20 1 0 -1.075658 1.384531 -0.636919 21 6 0 -0.021527 1.127252 -2.633861 22 6 0 -0.046740 -1.146621 -2.621790 23 8 0 0.335413 -0.018294 -3.375569 24 8 0 0.240776 2.206698 -3.134937 25 8 0 0.201835 -2.237596 -3.104806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443057 0.000000 3 C 2.503010 2.683100 0.000000 4 C 1.581780 2.513571 1.441382 0.000000 5 H 1.124490 2.129701 3.276668 2.149939 0.000000 6 H 1.122463 2.122901 3.179562 2.230080 1.815488 7 H 2.158037 3.088544 2.115249 1.125155 2.153599 8 H 2.213872 3.354621 2.137414 1.119491 2.761758 9 C 2.490349 1.439110 2.513164 2.888843 2.961293 10 H 3.444121 2.132652 3.336763 3.927390 3.956650 11 H 2.846452 2.116187 3.114935 3.225649 2.886996 12 C 2.985343 2.513558 1.441284 2.476639 3.602267 13 H 3.908010 3.219784 2.131213 3.421708 4.636322 14 H 3.564483 3.255356 2.122890 2.903093 3.888886 15 H 3.352926 3.554999 1.095171 2.204521 4.217930 16 H 2.200126 1.095849 3.565655 3.445068 2.865157 17 C 3.337941 2.686914 3.321227 3.784300 4.410868 18 H 3.778368 2.742328 3.899806 4.426113 4.738761 19 C 3.632040 3.270798 2.687519 3.477789 4.745210 20 H 4.276649 3.799614 2.720793 3.867437 5.335805 21 C 3.759880 3.940974 3.055820 3.424849 4.841984 22 C 3.261037 3.106641 3.956460 3.921740 4.269196 23 O 3.555082 3.852720 3.820452 3.726378 4.569407 24 O 4.504958 4.915289 3.470633 3.811057 5.502048 25 O 3.656772 3.549927 4.931893 4.645138 4.468767 6 7 8 9 10 6 H 0.000000 7 H 2.973602 0.000000 8 H 2.343077 1.821618 0.000000 9 C 3.415397 3.196464 3.936810 0.000000 10 H 4.225573 4.302242 4.925633 1.118668 0.000000 11 H 3.899229 3.140517 4.334403 1.125095 1.817747 12 C 3.885694 2.796758 3.439412 1.587966 2.219530 13 H 4.681506 3.855871 4.251483 2.232481 2.339708 14 H 4.588039 2.776739 3.900554 2.151347 2.794596 15 H 3.779503 2.949109 2.421432 3.443366 4.094080 16 H 2.405264 4.122614 4.117173 2.211390 2.429955 17 C 3.221610 4.812057 4.101932 3.302877 3.329234 18 H 3.810829 5.341508 4.930938 3.156727 2.842443 19 C 3.639641 4.524464 3.669022 3.572683 3.749767 20 H 4.496743 4.787869 4.171217 3.684888 3.738934 21 C 3.446377 4.524910 3.139621 4.545888 4.969166 22 C 2.649279 4.986898 3.926652 4.182736 4.433869 23 O 2.859930 4.828306 3.360390 4.843133 5.285070 24 O 4.204281 4.807232 3.259865 5.423117 5.937313 25 O 2.849310 5.620440 4.628557 4.810237 5.034952 11 12 13 14 15 11 H 0.000000 12 C 2.158183 0.000000 13 H 2.943947 1.119277 0.000000 14 H 2.136389 1.125068 1.813565 0.000000 15 H 4.149127 2.218609 2.445006 2.899229 0.000000 16 H 2.941153 3.387571 3.862530 4.222833 4.278098 17 C 4.392593 3.526221 3.487058 4.642119 3.400428 18 H 4.225985 3.701894 3.548508 4.768899 4.132286 19 C 4.647337 3.161557 2.978644 4.255558 2.375784 20 H 4.725538 2.940615 2.418626 3.952240 2.244289 21 C 5.513425 4.046694 4.110550 5.042042 2.531441 22 C 5.143368 4.516189 4.728169 5.576339 4.033994 23 O 5.765632 4.766470 5.009168 5.774013 3.614466 24 O 6.308318 4.654314 4.717879 5.514309 2.679241 25 O 5.655414 5.426526 5.733533 6.434169 5.139279 16 17 18 19 20 16 H 0.000000 17 C 2.355556 0.000000 18 H 2.174524 1.089529 0.000000 19 C 3.352087 1.358693 2.218278 0.000000 20 H 4.017502 2.216829 2.745675 1.089574 0.000000 21 C 4.073757 2.305786 3.376441 1.492412 2.272699 22 C 2.652230 1.492492 2.270179 2.305983 3.377146 23 O 3.733243 2.354579 3.382555 2.354974 3.385151 24 O 5.186696 3.509910 4.564815 2.506378 2.940926 25 O 2.857830 2.506029 2.937163 3.509970 4.565332 21 22 23 24 25 21 C 0.000000 22 C 2.274045 0.000000 23 O 1.410608 1.409733 0.000000 24 O 1.218640 3.404517 2.239966 0.000000 25 O 3.404979 1.218737 2.239745 4.444567 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.158453 0.836839 1.406158 2 6 0 1.400268 1.363344 0.084518 3 6 0 1.421737 -1.318574 0.161193 4 6 0 1.364895 -0.729872 1.475644 5 1 0 1.897169 1.240345 2.151783 6 1 0 0.128738 1.103626 1.764539 7 1 0 2.348155 -0.860506 2.006783 8 1 0 0.556696 -1.173930 2.110378 9 6 0 2.447921 0.797877 -0.724004 10 1 0 2.448110 1.204492 -1.766157 11 1 0 3.455512 1.001649 -0.266757 12 6 0 2.365977 -0.786643 -0.788943 13 1 0 2.139334 -1.113727 -1.835093 14 1 0 3.413595 -1.116176 -0.544639 15 1 0 0.729359 -2.122299 -0.110909 16 1 0 0.748628 2.151120 -0.310019 17 6 0 -0.803917 0.674792 -1.289152 18 1 0 -0.379039 1.380629 -2.002137 19 6 0 -0.755387 -0.683007 -1.280662 20 1 0 -0.262383 -1.362436 -1.975283 21 6 0 -1.613407 -1.164499 -0.158495 22 6 0 -1.685757 1.108383 -0.165814 23 8 0 -2.163568 -0.041761 0.494649 24 8 0 -1.916979 -2.258222 0.285011 25 8 0 -2.048024 2.184406 0.277196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1539404 0.7306327 0.5976855 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.5191155751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004441 0.000056 0.002737 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.668582723148E-02 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088927 0.000106295 0.000216364 2 6 -0.000187543 -0.000137378 -0.000491959 3 6 0.000200956 -0.000100242 0.000187651 4 6 0.000009291 0.000218071 0.000030224 5 1 -0.000066125 0.000081097 0.000276924 6 1 0.000409244 -0.000175772 0.000083652 7 1 0.000152864 0.000130143 -0.000243452 8 1 -0.000069341 -0.000197541 0.000288398 9 6 0.000057136 -0.000118048 0.000005168 10 1 0.000044355 -0.000027719 0.000053504 11 1 0.000050433 0.000047958 -0.000045806 12 6 0.000160369 -0.000347399 -0.000086364 13 1 0.000004281 0.000022298 -0.000022877 14 1 -0.000013662 -0.000012019 0.000015721 15 1 -0.000199644 0.000052455 0.000322801 16 1 -0.000071507 0.000070883 0.000011694 17 6 -0.000232455 0.000055860 0.000191578 18 1 0.000251018 0.000098751 0.000232087 19 6 0.000221009 0.000070408 -0.000354923 20 1 -0.000094212 0.000223132 -0.000279123 21 6 -0.000152341 -0.000248607 -0.000124478 22 6 0.000061675 -0.000099643 0.000102898 23 8 -0.000162786 0.000057318 -0.000143499 24 8 -0.000154344 0.000241240 -0.000169305 25 8 -0.000129744 -0.000011541 -0.000056877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491959 RMS 0.000171314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568374 RMS 0.000142973 Search for a saddle point. Step number 59 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00707 0.00102 0.00180 0.00253 0.00712 Eigenvalues --- 0.00965 0.01334 0.01525 0.01951 0.02306 Eigenvalues --- 0.02591 0.03023 0.03185 0.03342 0.03631 Eigenvalues --- 0.03721 0.03790 0.04017 0.04171 0.04493 Eigenvalues --- 0.04752 0.05129 0.05243 0.05635 0.05929 Eigenvalues --- 0.06180 0.06424 0.06726 0.06939 0.07458 Eigenvalues --- 0.07577 0.08564 0.08845 0.09518 0.10115 Eigenvalues --- 0.11422 0.12694 0.13128 0.14477 0.16991 Eigenvalues --- 0.17777 0.22285 0.26239 0.26620 0.28753 Eigenvalues --- 0.31476 0.31654 0.31850 0.31971 0.33195 Eigenvalues --- 0.33693 0.34720 0.35100 0.35394 0.35510 Eigenvalues --- 0.36098 0.37767 0.38626 0.38950 0.40806 Eigenvalues --- 0.43516 0.46488 0.47299 0.52222 0.59071 Eigenvalues --- 0.67266 1.04033 1.19804 1.27198 Eigenvectors required to have negative eigenvalues: R11 R7 A12 D41 D51 1 0.53107 0.50102 -0.18215 0.16290 -0.15858 D23 D24 D5 D2 D40 1 0.15739 0.15051 -0.14800 -0.14537 0.14487 RFO step: Lambda0=1.818925147D-09 Lambda=-9.02497581D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00606776 RMS(Int)= 0.00001860 Iteration 2 RMS(Cart)= 0.00002389 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72698 -0.00011 0.00000 -0.00051 -0.00051 2.72647 R2 2.98913 0.00007 0.00000 0.00033 0.00033 2.98946 R3 2.12498 0.00000 0.00000 0.00001 0.00001 2.12499 R4 2.12115 -0.00008 0.00000 -0.00011 -0.00011 2.12104 R5 2.71952 -0.00014 0.00000 -0.00002 -0.00002 2.71950 R6 2.07085 -0.00001 0.00000 -0.00006 -0.00006 2.07079 R7 5.07753 0.00015 0.00000 0.00072 0.00072 5.07825 R8 2.72382 0.00005 0.00000 -0.00030 -0.00030 2.72352 R9 2.72363 -0.00010 0.00000 -0.00021 -0.00022 2.72342 R10 2.06957 -0.00002 0.00000 0.00002 0.00002 2.06959 R11 5.07868 0.00052 0.00000 0.00101 0.00101 5.07969 R12 2.12624 0.00000 0.00000 -0.00004 -0.00004 2.12620 R13 2.11553 -0.00035 0.00000 -0.00017 -0.00017 2.11536 R14 2.11398 -0.00001 0.00000 0.00009 0.00009 2.11406 R15 2.12612 0.00000 0.00000 -0.00002 -0.00002 2.12610 R16 3.00082 -0.00022 0.00000 -0.00025 -0.00025 3.00057 R17 2.11513 0.00000 0.00000 0.00000 0.00000 2.11513 R18 2.12607 0.00000 0.00000 0.00004 0.00004 2.12611 R19 2.05891 -0.00001 0.00000 -0.00002 -0.00002 2.05889 R20 2.56756 0.00020 0.00000 -0.00014 -0.00013 2.56742 R21 2.82040 0.00002 0.00000 -0.00004 -0.00004 2.82036 R22 2.05900 -0.00001 0.00000 -0.00007 -0.00007 2.05893 R23 2.82025 0.00010 0.00000 0.00040 0.00040 2.82065 R24 2.66566 -0.00002 0.00000 -0.00001 -0.00001 2.66565 R25 2.30290 0.00025 0.00000 0.00004 0.00004 2.30294 R26 2.66401 0.00008 0.00000 0.00003 0.00003 2.66404 R27 2.30308 0.00001 0.00000 0.00001 0.00001 2.30309 A1 1.96031 0.00000 0.00000 0.00013 0.00010 1.96042 A2 1.94581 -0.00009 0.00000 -0.00049 -0.00048 1.94532 A3 1.93845 0.00010 0.00000 0.00040 0.00040 1.93885 A4 1.81373 0.00006 0.00000 0.00014 0.00015 1.81388 A5 1.91890 -0.00003 0.00000 -0.00058 -0.00057 1.91833 A6 1.88142 -0.00004 0.00000 0.00039 0.00038 1.88181 A7 2.08654 -0.00016 0.00000 -0.00012 -0.00013 2.08641 A8 2.08561 0.00026 0.00000 0.00035 0.00035 2.08597 A9 1.81035 0.00031 0.00000 -0.00098 -0.00098 1.80937 A10 2.10957 -0.00009 0.00000 -0.00024 -0.00023 2.10934 A11 1.78163 -0.00014 0.00000 0.00168 0.00168 1.78331 A12 1.06140 0.00001 0.00000 -0.00085 -0.00084 1.06055 A13 2.06721 -0.00020 0.00000 0.00101 0.00101 2.06822 A14 2.09599 0.00025 0.00000 -0.00055 -0.00055 2.09544 A15 1.93984 0.00026 0.00000 -0.00460 -0.00461 1.93522 A16 2.11911 -0.00005 0.00000 -0.00040 -0.00040 2.11871 A17 1.66068 -0.00004 0.00000 0.00494 0.00494 1.66562 A18 1.07937 -0.00009 0.00000 0.00004 0.00005 1.07941 A19 1.94940 -0.00001 0.00000 0.00118 0.00116 1.95056 A20 1.82326 0.00007 0.00000 -0.00027 -0.00026 1.82300 A21 1.90029 -0.00008 0.00000 0.00009 0.00010 1.90039 A22 1.92688 -0.00001 0.00000 0.00047 0.00047 1.92735 A23 1.96440 0.00011 0.00000 -0.00129 -0.00128 1.96312 A24 1.89356 -0.00009 0.00000 -0.00014 -0.00014 1.89341 A25 1.96134 0.00000 0.00000 -0.00045 -0.00044 1.96090 A26 1.93100 -0.00003 0.00000 0.00021 0.00021 1.93121 A27 1.95787 0.00006 0.00000 0.00028 0.00027 1.95815 A28 1.88875 0.00001 0.00000 -0.00023 -0.00023 1.88852 A29 1.90139 -0.00004 0.00000 -0.00001 -0.00001 1.90138 A30 1.81683 -0.00001 0.00000 0.00023 0.00023 1.81706 A31 1.95532 0.00007 0.00000 0.00040 0.00039 1.95571 A32 1.95589 -0.00004 0.00000 0.00000 0.00000 1.95589 A33 1.93777 -0.00001 0.00000 -0.00039 -0.00039 1.93738 A34 1.91800 -0.00002 0.00000 -0.00041 -0.00041 1.91759 A35 1.80836 -0.00002 0.00000 0.00036 0.00036 1.80872 A36 1.88170 0.00001 0.00000 0.00005 0.00005 1.88175 A37 1.41885 -0.00033 0.00000 -0.00006 -0.00006 1.41879 A38 1.79630 0.00021 0.00000 0.00184 0.00183 1.79813 A39 1.59626 0.00028 0.00000 -0.00281 -0.00281 1.59345 A40 2.26214 0.00006 0.00000 0.00000 0.00000 2.26214 A41 2.13500 0.00000 0.00000 -0.00011 -0.00011 2.13489 A42 1.88255 -0.00007 0.00000 0.00017 0.00018 1.88272 A43 1.84276 -0.00028 0.00000 -0.00206 -0.00207 1.84069 A44 1.39795 -0.00006 0.00000 0.00479 0.00479 1.40275 A45 1.55683 0.00057 0.00000 -0.00318 -0.00318 1.55365 A46 2.25925 0.00006 0.00000 0.00058 0.00058 2.25983 A47 1.88239 0.00000 0.00000 -0.00013 -0.00014 1.88226 A48 2.13923 -0.00007 0.00000 -0.00049 -0.00048 2.13875 A49 1.89188 0.00001 0.00000 -0.00005 -0.00005 1.89183 A50 2.35523 -0.00005 0.00000 0.00021 0.00021 2.35543 A51 2.03607 0.00004 0.00000 -0.00016 -0.00016 2.03592 A52 1.89216 0.00006 0.00000 -0.00005 -0.00005 1.89211 A53 2.35423 -0.00004 0.00000 0.00013 0.00013 2.35435 A54 2.03675 -0.00002 0.00000 -0.00007 -0.00007 2.03668 A55 1.87575 0.00000 0.00000 0.00006 0.00006 1.87580 D1 -0.63730 -0.00017 0.00000 -0.00769 -0.00769 -0.64498 D2 2.44668 -0.00003 0.00000 -0.00782 -0.00782 2.43887 D3 1.32990 -0.00020 0.00000 -0.00635 -0.00635 1.32356 D4 1.39025 -0.00016 0.00000 -0.00774 -0.00775 1.38251 D5 -1.80895 -0.00002 0.00000 -0.00788 -0.00788 -1.81683 D6 -2.92573 -0.00018 0.00000 -0.00640 -0.00641 -2.93214 D7 -2.79435 -0.00020 0.00000 -0.00732 -0.00731 -2.80166 D8 0.28963 -0.00006 0.00000 -0.00745 -0.00745 0.28218 D9 -0.82715 -0.00023 0.00000 -0.00597 -0.00597 -0.83313 D10 -0.24857 0.00005 0.00000 0.01147 0.01147 -0.23709 D11 1.83441 0.00008 0.00000 0.01248 0.01248 1.84689 D12 -2.42860 -0.00002 0.00000 0.01223 0.01223 -2.41637 D13 -2.35414 0.00013 0.00000 0.01190 0.01190 -2.34223 D14 -0.27117 0.00016 0.00000 0.01292 0.01292 -0.25825 D15 1.74901 0.00006 0.00000 0.01266 0.01267 1.76168 D16 1.91937 0.00016 0.00000 0.01164 0.01164 1.93101 D17 -2.28085 0.00019 0.00000 0.01266 0.01265 -2.26819 D18 -0.26067 0.00009 0.00000 0.01240 0.01240 -0.24827 D19 3.01626 0.00017 0.00000 -0.00224 -0.00225 3.01401 D20 -1.15358 0.00016 0.00000 -0.00270 -0.00270 -1.15628 D21 0.86679 0.00017 0.00000 -0.00210 -0.00211 0.86469 D22 -0.06691 0.00002 0.00000 -0.00213 -0.00213 -0.06904 D23 2.04644 0.00001 0.00000 -0.00258 -0.00258 2.04385 D24 -2.21638 0.00002 0.00000 -0.00199 -0.00199 -2.21837 D25 1.03367 -0.00005 0.00000 -0.00216 -0.00216 1.03151 D26 -3.13616 -0.00005 0.00000 -0.00262 -0.00261 -3.13877 D27 -1.11579 -0.00004 0.00000 -0.00202 -0.00202 -1.11781 D28 2.92090 0.00020 0.00000 -0.00391 -0.00390 2.91700 D29 -1.11427 0.00020 0.00000 -0.00394 -0.00393 -1.11820 D30 0.78293 0.00022 0.00000 -0.00427 -0.00426 0.77867 D31 -1.18323 0.00010 0.00000 -0.00372 -0.00372 -1.18694 D32 1.06479 0.00010 0.00000 -0.00374 -0.00374 1.06104 D33 2.96199 0.00012 0.00000 -0.00408 -0.00408 2.95791 D34 0.88990 0.00006 0.00000 -0.00480 -0.00481 0.88509 D35 3.13792 0.00007 0.00000 -0.00483 -0.00483 3.13308 D36 -1.24807 0.00009 0.00000 -0.00517 -0.00517 -1.25324 D37 0.93518 0.00005 0.00000 -0.00675 -0.00675 0.92842 D38 -1.08541 -0.00003 0.00000 -0.00743 -0.00743 -1.09284 D39 3.07909 0.00001 0.00000 -0.00669 -0.00670 3.07239 D40 -2.16207 -0.00003 0.00000 -0.00822 -0.00822 -2.17029 D41 2.10053 -0.00011 0.00000 -0.00890 -0.00889 2.09164 D42 -0.01816 -0.00006 0.00000 -0.00816 -0.00816 -0.02632 D43 -0.96023 0.00004 0.00000 -0.01044 -0.01044 -0.97067 D44 -2.98081 -0.00004 0.00000 -0.01112 -0.01112 -2.99193 D45 1.18368 0.00000 0.00000 -0.01039 -0.01039 1.17329 D46 -0.70372 -0.00012 0.00000 -0.00313 -0.00313 -0.70684 D47 -2.86902 -0.00012 0.00000 -0.00289 -0.00289 -2.87191 D48 1.30883 -0.00010 0.00000 -0.00268 -0.00268 1.30615 D49 2.39292 -0.00003 0.00000 -0.00164 -0.00165 2.39127 D50 0.22761 -0.00003 0.00000 -0.00141 -0.00141 0.22621 D51 -1.87772 -0.00002 0.00000 -0.00120 -0.00120 -1.87892 D52 1.34588 0.00010 0.00000 -0.00502 -0.00502 1.34086 D53 -0.81942 0.00009 0.00000 -0.00478 -0.00478 -0.82420 D54 -2.92475 0.00011 0.00000 -0.00458 -0.00458 -2.92933 D55 0.97954 0.00002 0.00000 0.00033 0.00032 0.97986 D56 -3.06299 0.00006 0.00000 0.00198 0.00197 -3.06102 D57 -0.91109 -0.00012 0.00000 0.00155 0.00153 -0.90956 D58 -1.17072 0.00016 0.00000 -0.00173 -0.00172 -1.17245 D59 1.06993 0.00021 0.00000 -0.00008 -0.00007 1.06986 D60 -3.06136 0.00002 0.00000 -0.00051 -0.00051 -3.06187 D61 2.96483 0.00017 0.00000 0.00161 0.00161 2.96645 D62 -1.07770 0.00022 0.00000 0.00326 0.00326 -1.07444 D63 1.07420 0.00003 0.00000 0.00283 0.00282 1.07702 D64 -0.18415 0.00000 0.00000 0.00718 0.00718 -0.17696 D65 2.00217 0.00000 0.00000 0.00716 0.00716 2.00934 D66 -2.27418 -0.00001 0.00000 0.00723 0.00723 -2.26695 D67 -2.36699 -0.00001 0.00000 0.00757 0.00757 -2.35942 D68 -0.18067 -0.00002 0.00000 0.00755 0.00755 -0.17312 D69 1.82616 -0.00003 0.00000 0.00761 0.00761 1.83377 D70 1.90426 -0.00001 0.00000 0.00772 0.00772 1.91199 D71 -2.19260 -0.00001 0.00000 0.00770 0.00770 -2.18490 D72 -0.18577 -0.00002 0.00000 0.00777 0.00777 -0.17800 D73 0.03480 -0.00012 0.00000 0.00297 0.00296 0.03776 D74 -1.53423 0.00017 0.00000 -0.00184 -0.00185 -1.53607 D75 1.68025 0.00040 0.00000 -0.00126 -0.00127 1.67899 D76 1.59387 -0.00037 0.00000 0.00440 0.00440 1.59827 D77 0.02484 -0.00008 0.00000 -0.00041 -0.00041 0.02444 D78 -3.04386 0.00015 0.00000 0.00017 0.00017 -3.04369 D79 -1.63754 -0.00048 0.00000 0.00532 0.00532 -1.63222 D80 3.07662 -0.00018 0.00000 0.00051 0.00051 3.07713 D81 0.00791 0.00005 0.00000 0.00109 0.00109 0.00900 D82 -1.82613 -0.00037 0.00000 -0.00143 -0.00142 -1.82755 D83 1.30476 -0.00013 0.00000 -0.00135 -0.00135 1.30341 D84 3.05006 -0.00015 0.00000 0.00042 0.00042 3.05049 D85 -0.10224 0.00008 0.00000 0.00050 0.00050 -0.10174 D86 -0.00966 -0.00006 0.00000 -0.00042 -0.00042 -0.01008 D87 3.12122 0.00017 0.00000 -0.00034 -0.00034 3.12088 D88 1.84856 -0.00013 0.00000 -0.00466 -0.00466 1.84390 D89 -1.29043 -0.00024 0.00000 -0.00495 -0.00495 -1.29538 D90 -0.00367 -0.00002 0.00000 -0.00142 -0.00142 -0.00509 D91 3.14052 -0.00013 0.00000 -0.00171 -0.00171 3.13881 D92 -3.07849 0.00018 0.00000 -0.00094 -0.00094 -3.07943 D93 0.06571 0.00007 0.00000 -0.00123 -0.00123 0.06448 D94 -0.00245 -0.00002 0.00000 0.00114 0.00113 -0.00131 D95 3.13708 0.00007 0.00000 0.00137 0.00136 3.13845 D96 0.00719 0.00004 0.00000 -0.00048 -0.00048 0.00671 D97 -3.12591 -0.00014 0.00000 -0.00054 -0.00054 -3.12645 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.031317 0.001800 NO RMS Displacement 0.006069 0.001200 NO Predicted change in Energy=-4.531663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.598506 -0.801974 -0.746137 2 6 0 1.513864 -1.306619 0.060410 3 6 0 1.577519 1.373577 -0.042838 4 6 0 2.737273 0.770963 -0.650251 5 1 0 3.592382 -1.183916 -0.384442 6 1 0 2.481635 -1.110727 -1.818895 7 1 0 3.646473 0.933963 -0.007823 8 1 0 2.946413 1.179145 -1.671379 9 6 0 1.235978 -0.700089 1.335520 10 1 0 0.296793 -1.094057 1.798383 11 1 0 2.083596 -0.879349 2.053313 12 6 0 1.138655 0.881802 1.238773 13 1 0 0.098277 1.214585 1.483009 14 1 0 1.816827 1.240030 2.061928 15 1 0 1.026614 2.158511 -0.571802 16 1 0 0.879169 -2.110059 -0.330049 17 6 0 -0.679491 -0.674736 -1.357852 18 1 0 -1.135607 -1.362059 -0.646100 19 6 0 -0.661594 0.683766 -1.360476 20 1 0 -1.082773 1.383489 -0.639303 21 6 0 -0.020131 1.130311 -2.632109 22 6 0 -0.038835 -1.143687 -2.621622 23 8 0 0.343922 -0.013728 -3.372673 24 8 0 0.240394 2.210766 -3.131987 25 8 0 0.214906 -2.233573 -3.104423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442786 0.000000 3 C 2.504010 2.682940 0.000000 4 C 1.581955 2.513586 1.441223 0.000000 5 H 1.124497 2.129128 3.273704 2.150214 0.000000 6 H 1.122407 2.122908 3.184897 2.229761 1.815702 7 H 2.157966 3.094007 2.115434 1.125135 2.151784 8 H 2.214034 3.351166 2.136311 1.119399 2.767227 9 C 2.490012 1.439098 2.513287 2.891569 2.957194 10 H 3.443513 2.132369 3.334603 3.928111 3.953948 11 H 2.847462 2.116321 3.118596 3.234205 2.883027 12 C 2.984314 2.513664 1.441170 2.477150 3.594828 13 H 3.909827 3.222444 2.131113 3.422265 4.631301 14 H 3.558937 3.253196 2.122532 2.902268 3.874640 15 H 3.356443 3.555873 1.095181 2.204041 4.217830 16 H 2.200076 1.095816 3.564534 3.443163 2.867442 17 C 3.337012 2.687294 3.319479 3.776906 4.410860 18 H 3.777209 2.742614 3.899831 4.421425 4.738574 19 C 3.634981 3.273098 2.688054 3.473373 4.747335 20 H 4.282461 3.803788 2.726356 3.868857 5.339812 21 C 3.761367 3.942262 3.052210 3.414699 4.843337 22 C 3.254195 3.103340 3.949601 3.906272 4.265247 23 O 3.550095 3.850506 3.812372 3.708834 4.566329 24 O 4.508833 4.917838 3.468664 3.803479 5.505334 25 O 3.645893 3.544391 4.923571 4.627367 4.461773 6 7 8 9 10 6 H 0.000000 7 H 2.969441 0.000000 8 H 2.341216 1.821433 0.000000 9 C 3.416228 3.207052 3.936820 0.000000 10 H 4.225933 4.312262 4.922112 1.118714 0.000000 11 H 3.899482 3.158950 4.342256 1.125086 1.817623 12 C 3.888842 2.801048 3.438806 1.587832 2.219440 13 H 4.689354 3.858889 4.250095 2.232060 2.338525 14 H 4.585718 2.779416 3.900930 2.151539 2.797843 15 H 3.789491 2.946397 2.419475 3.442863 4.090186 16 H 2.404833 4.126484 4.109931 2.211209 2.429330 17 C 3.224184 4.808789 4.084404 3.305134 3.330282 18 H 3.810913 5.342977 4.916483 3.160607 2.845890 19 C 3.648320 4.522357 3.655103 3.575503 3.749340 20 H 4.507499 4.792349 4.164286 3.690234 3.739485 21 C 3.455778 4.513249 3.118617 4.546455 4.967647 22 C 2.645416 4.972934 3.900029 4.181016 4.433007 23 O 2.861372 4.809072 3.330212 4.840861 5.282912 24 O 4.216597 4.794998 3.243480 5.424287 5.935789 25 O 2.837503 5.603379 4.600151 4.807000 5.034154 11 12 13 14 15 11 H 0.000000 12 C 2.158250 0.000000 13 H 2.941309 1.119278 0.000000 14 H 2.136120 1.125091 1.813618 0.000000 15 H 4.151751 2.218270 2.444393 2.899065 0.000000 16 H 2.940358 3.388180 3.866553 4.221830 4.277952 17 C 4.394606 3.531419 3.499278 4.646808 3.399405 18 H 4.228842 3.709437 3.562958 4.777149 4.132207 19 C 4.651167 3.167997 2.990749 4.262024 2.376326 20 H 4.732495 2.951880 2.434669 3.965464 2.248272 21 C 5.515214 4.048242 4.117683 5.041868 2.529374 22 C 5.140973 4.515721 4.735846 5.573260 4.030069 23 O 5.763427 4.764347 5.014653 5.768557 3.609649 24 O 6.311382 4.655809 4.723427 5.514003 2.678697 25 O 5.650501 5.424225 5.740028 6.428316 5.134534 16 17 18 19 20 16 H 0.000000 17 C 2.354985 0.000000 18 H 2.172261 1.089516 0.000000 19 C 3.352788 1.358622 2.218202 0.000000 20 H 4.018673 2.217034 2.746065 1.089539 0.000000 21 C 4.075318 2.305793 3.376452 1.492624 2.272572 22 C 2.651021 1.492471 2.270084 2.306058 3.377280 23 O 3.733451 2.354530 3.382485 2.355100 3.385113 24 O 5.189260 3.509967 4.564876 2.506704 2.940856 25 O 2.855460 2.506079 2.937137 3.510052 4.565515 21 22 23 24 25 21 C 0.000000 22 C 2.274100 0.000000 23 O 1.410601 1.409748 0.000000 24 O 1.218661 3.404527 2.239871 0.000000 25 O 3.405002 1.218742 2.239713 4.444498 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.158558 0.842214 1.402144 2 6 0 1.404323 1.360939 0.078453 3 6 0 1.415000 -1.320534 0.166497 4 6 0 1.349657 -0.726328 1.477898 5 1 0 1.902136 1.241664 2.145127 6 1 0 0.131812 1.119968 1.760532 7 1 0 2.325492 -0.864389 2.020680 8 1 0 0.530376 -1.161286 2.104512 9 6 0 2.451982 0.788186 -0.724895 10 1 0 2.453582 1.187782 -1.769807 11 1 0 3.459508 0.993879 -0.268385 12 6 0 2.367866 -0.796485 -0.779225 13 1 0 2.149380 -1.130216 -1.825013 14 1 0 3.412733 -1.126400 -0.523807 15 1 0 0.722895 -2.124112 -0.106768 16 1 0 0.755779 2.148302 -0.321875 17 6 0 -0.801933 0.673002 -1.292943 18 1 0 -0.376067 1.376459 -2.007668 19 6 0 -0.757876 -0.684867 -1.282701 20 1 0 -0.268932 -1.367345 -1.977145 21 6 0 -1.615739 -1.161885 -0.158222 22 6 0 -1.679140 1.111310 -0.167837 23 8 0 -2.159447 -0.036254 0.495331 24 8 0 -1.923572 -2.253876 0.286671 25 8 0 -2.036341 2.189175 0.274822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1538650 0.7318089 0.5983918 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.6172770413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001481 0.000643 0.001459 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.669249021820E-02 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001278 0.000093883 0.000184208 2 6 -0.000234531 -0.000139739 -0.000462218 3 6 0.000152644 -0.000032642 0.000196118 4 6 0.000082910 0.000206202 0.000045918 5 1 -0.000058336 0.000074305 0.000252209 6 1 0.000419151 -0.000165230 0.000066580 7 1 0.000135104 0.000119264 -0.000219269 8 1 0.000010709 -0.000159962 0.000173047 9 6 -0.000032409 -0.000104939 0.000082470 10 1 0.000051650 -0.000033057 0.000069817 11 1 0.000056703 0.000052355 -0.000055006 12 6 0.000152241 -0.000358621 -0.000046751 13 1 -0.000001167 0.000030988 -0.000038599 14 1 -0.000016133 -0.000023997 0.000021700 15 1 -0.000279419 0.000038297 0.000320327 16 1 -0.000054513 0.000028146 0.000018847 17 6 -0.000210376 -0.000016094 0.000239547 18 1 0.000222355 0.000098901 0.000238991 19 6 0.000292894 0.000188393 -0.000532503 20 1 -0.000059152 0.000203636 -0.000223685 21 6 -0.000148754 -0.000289835 -0.000065062 22 6 0.000008014 -0.000056211 0.000062010 23 8 -0.000199883 0.000059456 -0.000157888 24 8 -0.000161392 0.000210538 -0.000116630 25 8 -0.000129590 -0.000024038 -0.000054176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532503 RMS 0.000173209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578016 RMS 0.000145316 Search for a saddle point. Step number 60 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00691 0.00096 0.00181 0.00242 0.00706 Eigenvalues --- 0.00969 0.01334 0.01524 0.01951 0.02294 Eigenvalues --- 0.02592 0.03023 0.03186 0.03339 0.03630 Eigenvalues --- 0.03721 0.03789 0.04015 0.04169 0.04494 Eigenvalues --- 0.04744 0.05129 0.05245 0.05634 0.05924 Eigenvalues --- 0.06180 0.06424 0.06719 0.06939 0.07455 Eigenvalues --- 0.07576 0.08563 0.08838 0.09512 0.10115 Eigenvalues --- 0.11426 0.12696 0.13136 0.14497 0.16989 Eigenvalues --- 0.17757 0.22275 0.26177 0.26578 0.28757 Eigenvalues --- 0.31473 0.31654 0.31850 0.31971 0.33190 Eigenvalues --- 0.33693 0.34715 0.35100 0.35394 0.35510 Eigenvalues --- 0.36097 0.37767 0.38609 0.38951 0.40747 Eigenvalues --- 0.43510 0.46502 0.47305 0.52075 0.59080 Eigenvalues --- 0.67235 1.03591 1.19781 1.26882 Eigenvectors required to have negative eigenvalues: R11 R7 A12 D41 D23 1 0.52429 0.50871 -0.18292 0.16325 0.16059 D51 D24 D5 D40 D2 1 -0.15347 0.15341 -0.14540 0.14442 -0.14379 RFO step: Lambda0=1.518742616D-07 Lambda=-9.60105678D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00679014 RMS(Int)= 0.00002267 Iteration 2 RMS(Cart)= 0.00002905 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72647 0.00004 0.00000 -0.00031 -0.00031 2.72617 R2 2.98946 0.00012 0.00000 0.00111 0.00111 2.99057 R3 2.12499 0.00000 0.00000 -0.00004 -0.00004 2.12495 R4 2.12104 -0.00006 0.00000 -0.00003 -0.00003 2.12101 R5 2.71950 -0.00006 0.00000 0.00001 0.00001 2.71951 R6 2.07079 0.00000 0.00000 0.00000 0.00000 2.07079 R7 5.07825 0.00020 0.00000 0.00164 0.00165 5.07990 R8 2.72352 0.00018 0.00000 -0.00026 -0.00027 2.72325 R9 2.72342 -0.00005 0.00000 -0.00018 -0.00018 2.72324 R10 2.06959 0.00001 0.00000 0.00018 0.00018 2.06977 R11 5.07969 0.00047 0.00000 0.00595 0.00594 5.08563 R12 2.12620 0.00000 0.00000 -0.00012 -0.00012 2.12608 R13 2.11536 -0.00021 0.00000 0.00033 0.00033 2.11569 R14 2.11406 0.00000 0.00000 0.00001 0.00001 2.11407 R15 2.12610 0.00000 0.00000 -0.00001 -0.00001 2.12610 R16 3.00057 -0.00022 0.00000 -0.00009 -0.00009 3.00048 R17 2.11513 0.00000 0.00000 0.00003 0.00003 2.11516 R18 2.12611 0.00000 0.00000 -0.00002 -0.00002 2.12609 R19 2.05889 0.00000 0.00000 0.00002 0.00002 2.05891 R20 2.56742 0.00025 0.00000 -0.00007 -0.00007 2.56736 R21 2.82036 0.00002 0.00000 0.00013 0.00013 2.82049 R22 2.05893 0.00001 0.00000 0.00003 0.00003 2.05896 R23 2.82065 -0.00001 0.00000 -0.00013 -0.00013 2.82052 R24 2.66565 -0.00003 0.00000 -0.00006 -0.00006 2.66559 R25 2.30294 0.00020 0.00000 0.00000 0.00000 2.30293 R26 2.66404 0.00007 0.00000 -0.00007 -0.00007 2.66397 R27 2.30309 0.00002 0.00000 -0.00001 -0.00001 2.30307 A1 1.96042 0.00000 0.00000 0.00018 0.00016 1.96058 A2 1.94532 -0.00009 0.00000 -0.00049 -0.00048 1.94484 A3 1.93885 0.00012 0.00000 0.00059 0.00060 1.93944 A4 1.81388 0.00006 0.00000 -0.00024 -0.00023 1.81365 A5 1.91833 -0.00005 0.00000 -0.00083 -0.00082 1.91751 A6 1.88181 -0.00005 0.00000 0.00073 0.00073 1.88254 A7 2.08641 -0.00014 0.00000 0.00019 0.00018 2.08659 A8 2.08597 0.00026 0.00000 0.00010 0.00010 2.08607 A9 1.80937 0.00034 0.00000 -0.00030 -0.00030 1.80906 A10 2.10934 -0.00011 0.00000 -0.00030 -0.00030 2.10904 A11 1.78331 -0.00018 0.00000 0.00147 0.00147 1.78478 A12 1.06055 0.00002 0.00000 -0.00163 -0.00163 1.05892 A13 2.06822 -0.00018 0.00000 0.00159 0.00159 2.06981 A14 2.09544 0.00027 0.00000 0.00021 0.00020 2.09564 A15 1.93522 0.00030 0.00000 -0.00427 -0.00428 1.93094 A16 2.11871 -0.00009 0.00000 -0.00182 -0.00182 2.11689 A17 1.66562 -0.00008 0.00000 0.00450 0.00450 1.67013 A18 1.07941 -0.00011 0.00000 -0.00216 -0.00215 1.07726 A19 1.95056 -0.00004 0.00000 0.00075 0.00071 1.95127 A20 1.82300 0.00009 0.00000 -0.00028 -0.00027 1.82273 A21 1.90039 -0.00009 0.00000 -0.00027 -0.00026 1.90013 A22 1.92735 -0.00002 0.00000 0.00051 0.00052 1.92787 A23 1.96312 0.00015 0.00000 -0.00047 -0.00046 1.96266 A24 1.89341 -0.00010 0.00000 -0.00026 -0.00026 1.89315 A25 1.96090 0.00001 0.00000 -0.00014 -0.00013 1.96077 A26 1.93121 -0.00003 0.00000 0.00014 0.00015 1.93136 A27 1.95815 0.00004 0.00000 -0.00005 -0.00006 1.95808 A28 1.88852 0.00001 0.00000 -0.00024 -0.00024 1.88828 A29 1.90138 -0.00002 0.00000 0.00041 0.00042 1.90180 A30 1.81706 -0.00001 0.00000 -0.00014 -0.00013 1.81693 A31 1.95571 0.00010 0.00000 0.00056 0.00054 1.95625 A32 1.95589 -0.00005 0.00000 -0.00037 -0.00037 1.95552 A33 1.93738 -0.00001 0.00000 -0.00013 -0.00013 1.93725 A34 1.91759 -0.00002 0.00000 -0.00047 -0.00047 1.91712 A35 1.80872 -0.00003 0.00000 0.00018 0.00019 1.80891 A36 1.88175 0.00002 0.00000 0.00027 0.00027 1.88202 A37 1.41879 -0.00033 0.00000 -0.00067 -0.00066 1.41813 A38 1.79813 0.00018 0.00000 0.00275 0.00275 1.80088 A39 1.59345 0.00034 0.00000 -0.00231 -0.00231 1.59114 A40 2.26214 0.00007 0.00000 0.00031 0.00031 2.26244 A41 2.13489 0.00001 0.00000 -0.00024 -0.00024 2.13465 A42 1.88272 -0.00009 0.00000 -0.00006 -0.00006 1.88267 A43 1.84069 -0.00024 0.00000 -0.00344 -0.00345 1.83723 A44 1.40275 -0.00011 0.00000 0.00449 0.00449 1.40724 A45 1.55365 0.00058 0.00000 -0.00326 -0.00325 1.55040 A46 2.25983 0.00004 0.00000 -0.00015 -0.00014 2.25969 A47 1.88226 0.00001 0.00000 0.00002 0.00001 1.88227 A48 2.13875 -0.00006 0.00000 0.00023 0.00023 2.13898 A49 1.89183 0.00004 0.00000 0.00007 0.00007 1.89190 A50 2.35543 -0.00010 0.00000 -0.00017 -0.00017 2.35527 A51 2.03592 0.00006 0.00000 0.00010 0.00010 2.03602 A52 1.89211 0.00006 0.00000 0.00000 0.00000 1.89211 A53 2.35435 -0.00005 0.00000 0.00000 0.00000 2.35436 A54 2.03668 -0.00001 0.00000 -0.00001 -0.00001 2.03667 A55 1.87580 -0.00001 0.00000 -0.00004 -0.00004 1.87576 D1 -0.64498 -0.00017 0.00000 -0.00888 -0.00888 -0.65386 D2 2.43887 -0.00002 0.00000 -0.00918 -0.00918 2.42968 D3 1.32356 -0.00022 0.00000 -0.00715 -0.00716 1.31640 D4 1.38251 -0.00015 0.00000 -0.00937 -0.00937 1.37313 D5 -1.81683 0.00000 0.00000 -0.00968 -0.00968 -1.82651 D6 -2.93214 -0.00020 0.00000 -0.00765 -0.00765 -2.93979 D7 -2.80166 -0.00019 0.00000 -0.00837 -0.00837 -2.81003 D8 0.28218 -0.00004 0.00000 -0.00868 -0.00868 0.27351 D9 -0.83313 -0.00024 0.00000 -0.00665 -0.00665 -0.83977 D10 -0.23709 0.00006 0.00000 0.01327 0.01327 -0.22383 D11 1.84689 0.00007 0.00000 0.01410 0.01410 1.86099 D12 -2.41637 -0.00004 0.00000 0.01354 0.01355 -2.40282 D13 -2.34223 0.00013 0.00000 0.01391 0.01391 -2.32833 D14 -0.25825 0.00014 0.00000 0.01474 0.01474 -0.24351 D15 1.76168 0.00003 0.00000 0.01418 0.01419 1.77586 D16 1.93101 0.00018 0.00000 0.01355 0.01355 1.94455 D17 -2.26819 0.00018 0.00000 0.01438 0.01438 -2.25382 D18 -0.24827 0.00008 0.00000 0.01382 0.01382 -0.23444 D19 3.01401 0.00018 0.00000 -0.00214 -0.00215 3.01186 D20 -1.15628 0.00017 0.00000 -0.00244 -0.00244 -1.15872 D21 0.86469 0.00017 0.00000 -0.00255 -0.00255 0.86213 D22 -0.06904 0.00001 0.00000 -0.00185 -0.00185 -0.07090 D23 2.04385 0.00001 0.00000 -0.00214 -0.00214 2.04171 D24 -2.21837 0.00001 0.00000 -0.00225 -0.00226 -2.22062 D25 1.03151 -0.00005 0.00000 -0.00291 -0.00291 1.02861 D26 -3.13877 -0.00006 0.00000 -0.00320 -0.00320 3.14121 D27 -1.11781 -0.00006 0.00000 -0.00331 -0.00331 -1.12112 D28 2.91700 0.00020 0.00000 -0.00543 -0.00542 2.91158 D29 -1.11820 0.00021 0.00000 -0.00526 -0.00525 -1.12345 D30 0.77867 0.00022 0.00000 -0.00562 -0.00562 0.77305 D31 -1.18694 0.00011 0.00000 -0.00469 -0.00469 -1.19163 D32 1.06104 0.00012 0.00000 -0.00452 -0.00452 1.05652 D33 2.95791 0.00013 0.00000 -0.00488 -0.00489 2.95302 D34 0.88509 0.00007 0.00000 -0.00570 -0.00570 0.87939 D35 3.13308 0.00008 0.00000 -0.00553 -0.00553 3.12755 D36 -1.25324 0.00009 0.00000 -0.00590 -0.00590 -1.25914 D37 0.92842 0.00005 0.00000 -0.00778 -0.00779 0.92064 D38 -1.09284 -0.00002 0.00000 -0.00821 -0.00821 -1.10105 D39 3.07239 0.00001 0.00000 -0.00793 -0.00794 3.06445 D40 -2.17029 -0.00002 0.00000 -0.00696 -0.00696 -2.17725 D41 2.09164 -0.00009 0.00000 -0.00739 -0.00739 2.08425 D42 -0.02632 -0.00006 0.00000 -0.00710 -0.00711 -0.03343 D43 -0.97067 0.00004 0.00000 -0.01147 -0.01147 -0.98214 D44 -2.99193 -0.00002 0.00000 -0.01190 -0.01189 -3.00383 D45 1.17329 0.00001 0.00000 -0.01162 -0.01162 1.16168 D46 -0.70684 -0.00013 0.00000 -0.00387 -0.00387 -0.71072 D47 -2.87191 -0.00013 0.00000 -0.00339 -0.00338 -2.87529 D48 1.30615 -0.00011 0.00000 -0.00339 -0.00339 1.30277 D49 2.39127 -0.00005 0.00000 -0.00465 -0.00466 2.38661 D50 0.22621 -0.00005 0.00000 -0.00417 -0.00417 0.22204 D51 -1.87892 -0.00003 0.00000 -0.00417 -0.00417 -1.88309 D52 1.34086 0.00011 0.00000 -0.00542 -0.00542 1.33544 D53 -0.82420 0.00011 0.00000 -0.00494 -0.00494 -0.82914 D54 -2.92933 0.00013 0.00000 -0.00494 -0.00494 -2.93427 D55 0.97986 0.00003 0.00000 -0.00058 -0.00058 0.97928 D56 -3.06102 0.00005 0.00000 0.00024 0.00023 -3.06079 D57 -0.90956 -0.00012 0.00000 0.00059 0.00057 -0.90899 D58 -1.17245 0.00016 0.00000 -0.00315 -0.00314 -1.17559 D59 1.06986 0.00018 0.00000 -0.00233 -0.00233 1.06753 D60 -3.06187 0.00001 0.00000 -0.00199 -0.00199 -3.06386 D61 2.96645 0.00020 0.00000 0.00105 0.00106 2.96750 D62 -1.07444 0.00021 0.00000 0.00187 0.00187 -1.07256 D63 1.07702 0.00004 0.00000 0.00221 0.00221 1.07923 D64 -0.17696 0.00001 0.00000 0.00837 0.00837 -0.16860 D65 2.00934 -0.00001 0.00000 0.00793 0.00793 2.01726 D66 -2.26695 -0.00001 0.00000 0.00813 0.00813 -2.25882 D67 -2.35942 -0.00001 0.00000 0.00827 0.00827 -2.35115 D68 -0.17312 -0.00003 0.00000 0.00783 0.00783 -0.16529 D69 1.83377 -0.00004 0.00000 0.00804 0.00804 1.84181 D70 1.91199 -0.00001 0.00000 0.00843 0.00843 1.92042 D71 -2.18490 -0.00002 0.00000 0.00799 0.00799 -2.17691 D72 -0.17800 -0.00003 0.00000 0.00819 0.00819 -0.16981 D73 0.03776 -0.00012 0.00000 0.00422 0.00422 0.04198 D74 -1.53607 0.00021 0.00000 0.00115 0.00115 -1.53492 D75 1.67899 0.00043 0.00000 -0.00051 -0.00051 1.67847 D76 1.59827 -0.00039 0.00000 0.00568 0.00568 1.60395 D77 0.02444 -0.00006 0.00000 0.00261 0.00261 0.02705 D78 -3.04369 0.00016 0.00000 0.00095 0.00095 -3.04274 D79 -1.63222 -0.00052 0.00000 0.00579 0.00578 -1.62644 D80 3.07713 -0.00019 0.00000 0.00272 0.00272 3.07985 D81 0.00900 0.00003 0.00000 0.00106 0.00106 0.01006 D82 -1.82755 -0.00034 0.00000 -0.00252 -0.00252 -1.83007 D83 1.30341 -0.00011 0.00000 -0.00276 -0.00275 1.30065 D84 3.05049 -0.00016 0.00000 -0.00028 -0.00028 3.05021 D85 -0.10174 0.00006 0.00000 -0.00051 -0.00051 -0.10225 D86 -0.01008 -0.00005 0.00000 -0.00041 -0.00041 -0.01049 D87 3.12088 0.00018 0.00000 -0.00064 -0.00064 3.12024 D88 1.84390 -0.00006 0.00000 -0.00607 -0.00608 1.83782 D89 -1.29538 -0.00020 0.00000 -0.00681 -0.00681 -1.30219 D90 -0.00509 0.00000 0.00000 -0.00137 -0.00137 -0.00646 D91 3.13881 -0.00013 0.00000 -0.00211 -0.00211 3.13671 D92 -3.07943 0.00019 0.00000 -0.00288 -0.00288 -3.08231 D93 0.06448 0.00006 0.00000 -0.00361 -0.00361 0.06087 D94 -0.00131 -0.00003 0.00000 0.00109 0.00109 -0.00022 D95 3.13845 0.00007 0.00000 0.00168 0.00167 3.14012 D96 0.00671 0.00005 0.00000 -0.00046 -0.00046 0.00625 D97 -3.12645 -0.00013 0.00000 -0.00028 -0.00027 -3.12673 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.032136 0.001800 NO RMS Displacement 0.006791 0.001200 NO Predicted change in Energy=-4.751407D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.598169 -0.805837 -0.742515 2 6 0 1.511653 -1.307643 0.062989 3 6 0 1.577000 1.372001 -0.043066 4 6 0 2.732646 0.768672 -0.657227 5 1 0 3.591312 -1.182445 -0.373355 6 1 0 2.486837 -1.121643 -1.813789 7 1 0 3.647596 0.938158 -0.024829 8 1 0 2.930894 1.171235 -1.682941 9 6 0 1.233656 -0.700209 1.337651 10 1 0 0.291874 -1.090466 1.798390 11 1 0 2.078828 -0.883285 2.057358 12 6 0 1.143682 0.882079 1.241032 13 1 0 0.106220 1.219616 1.491152 14 1 0 1.828409 1.237317 2.060033 15 1 0 1.022863 2.156830 -0.568999 16 1 0 0.875265 -2.109542 -0.327882 17 6 0 -0.678767 -0.674563 -1.360916 18 1 0 -1.135557 -1.364615 -0.652225 19 6 0 -0.665735 0.683961 -1.361889 20 1 0 -1.090890 1.381198 -0.640619 21 6 0 -0.021305 1.134302 -2.630600 22 6 0 -0.030481 -1.139675 -2.622292 23 8 0 0.351205 -0.007457 -3.370414 24 8 0 0.235443 2.216382 -3.128911 25 8 0 0.229949 -2.228032 -3.104958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442625 0.000000 3 C 2.504994 2.682538 0.000000 4 C 1.582542 2.514085 1.441082 0.000000 5 H 1.124475 2.128627 3.269822 2.150523 0.000000 6 H 1.122388 2.123177 3.190849 2.229652 1.816153 7 H 2.158214 3.100579 2.115636 1.125072 2.149790 8 H 2.214480 3.347739 2.136006 1.119574 2.773261 9 C 2.490009 1.439104 2.513627 2.895535 2.952734 10 H 3.443285 2.132286 3.332605 3.929863 3.951105 11 H 2.848684 2.116429 3.122487 3.244289 2.878449 12 C 2.983128 2.513577 1.441075 2.478116 3.586000 13 H 3.911718 3.225202 2.130784 3.423010 4.625165 14 H 3.552645 3.250437 2.122350 2.901857 3.858037 15 H 3.359925 3.555404 1.095277 2.204115 4.217341 16 H 2.199993 1.095816 3.562961 3.441287 2.870277 17 C 3.337359 2.688166 3.318680 3.770390 4.412119 18 H 3.776387 2.742717 3.901039 4.417458 4.738591 19 C 3.640906 3.276856 2.691200 3.471703 4.752170 20 H 4.289832 3.807645 2.734007 3.872324 5.344783 21 C 3.767048 3.945692 3.050642 3.407658 4.849069 22 C 3.248817 3.101149 3.942704 3.890777 4.263441 23 O 3.548536 3.850374 3.804829 3.692563 4.567411 24 O 4.517872 4.922976 3.469178 3.800146 5.514251 25 O 3.634865 3.539177 4.914262 4.608158 4.455745 6 7 8 9 10 6 H 0.000000 7 H 2.964881 0.000000 8 H 2.339144 1.821352 0.000000 9 C 3.417550 3.219892 3.937879 0.000000 10 H 4.226899 4.324385 4.919287 1.118720 0.000000 11 H 3.899880 3.180281 4.351655 1.125082 1.817468 12 C 3.892416 2.806267 3.439093 1.587786 2.219720 13 H 4.698028 3.862481 4.249234 2.231681 2.337807 14 H 4.583090 2.783089 3.902524 2.151644 2.801423 15 H 3.800145 2.944572 2.419265 3.441282 4.084582 16 H 2.404378 4.131118 4.101864 2.211033 2.428970 17 C 3.228936 4.806601 4.066979 3.307610 3.331116 18 H 3.811825 5.345553 4.901931 3.164524 2.849251 19 C 3.661029 4.522960 3.643659 3.579264 3.748730 20 H 4.521136 4.798825 4.159959 3.694499 3.737636 21 C 3.470914 4.504370 3.100790 4.548338 4.966249 22 C 2.644030 4.959078 3.872005 4.179991 4.432693 23 O 2.867998 4.790962 3.300253 4.839886 5.281379 24 O 4.235650 4.786645 3.232432 5.427072 5.934368 25 O 2.825732 5.585004 4.568616 4.804003 5.033957 11 12 13 14 15 11 H 0.000000 12 C 2.158099 0.000000 13 H 2.938360 1.119294 0.000000 14 H 2.135338 1.125081 1.813801 0.000000 15 H 4.153927 2.217161 2.441890 2.899348 0.000000 16 H 2.939666 3.388707 3.870866 4.220437 4.275728 17 C 4.396872 3.537596 3.512607 4.652322 3.396978 18 H 4.231523 3.718465 3.579710 4.786594 4.131135 19 C 4.656193 3.176231 3.003778 4.270422 2.376842 20 H 4.738572 2.963620 2.450230 3.979513 2.252706 21 C 5.518892 4.050969 4.124607 5.043222 2.527063 22 C 5.139459 4.515686 4.743981 5.570433 4.023989 23 O 5.763025 4.762849 5.020015 5.763796 3.603219 24 O 6.316912 4.658505 4.728131 5.515546 2.678941 25 O 5.645901 5.421746 5.746809 6.421904 5.127067 16 17 18 19 20 16 H 0.000000 17 C 2.354005 0.000000 18 H 2.168760 1.089529 0.000000 19 C 3.353731 1.358586 2.218337 0.000000 20 H 4.018561 2.216940 2.746200 1.089553 0.000000 21 C 4.077852 2.305720 3.376405 1.492557 2.272662 22 C 2.650535 1.492539 2.270012 2.306038 3.377320 23 O 3.735023 2.354560 3.382439 2.355079 3.385229 24 O 5.193145 3.509864 4.564773 2.506552 2.940797 25 O 2.853528 2.506136 2.937005 3.510021 4.565536 21 22 23 24 25 21 C 0.000000 22 C 2.274010 0.000000 23 O 1.410568 1.409712 0.000000 24 O 1.218659 3.404481 2.239907 0.000000 25 O 3.404913 1.218734 2.239670 4.444482 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.162170 0.849896 1.396647 2 6 0 1.410750 1.357380 0.069306 3 6 0 1.407503 -1.323082 0.174775 4 6 0 1.334775 -0.720888 1.481981 5 1 0 1.912849 1.244918 2.134809 6 1 0 0.139632 1.141317 1.756154 7 1 0 2.302659 -0.866955 2.036644 8 1 0 0.503579 -1.143353 2.101726 9 6 0 2.456738 0.774662 -0.729048 10 1 0 2.458899 1.164731 -1.777560 11 1 0 3.465002 0.982197 -0.275019 12 6 0 2.368926 -0.810209 -0.768266 13 1 0 2.157357 -1.153284 -1.812467 14 1 0 3.410880 -1.140397 -0.501595 15 1 0 0.713618 -2.124921 -0.099468 16 1 0 0.765322 2.143849 -0.337760 17 6 0 -0.800094 0.670476 -1.296918 18 1 0 -0.373035 1.370759 -2.014063 19 6 0 -0.762708 -0.687537 -1.284275 20 1 0 -0.277348 -1.373534 -1.977788 21 6 0 -1.620538 -1.158264 -0.157213 22 6 0 -1.671661 1.115137 -0.169833 23 8 0 -2.155934 -0.028833 0.496575 24 8 0 -1.934139 -2.248050 0.289050 25 8 0 -2.021750 2.195537 0.272306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1535763 0.7324829 0.5988160 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.6612424573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002102 0.000451 0.001974 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.669942110005E-02 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027919 0.000121795 0.000258078 2 6 -0.000153769 -0.000140300 -0.000466912 3 6 0.000134381 0.000034513 0.000211304 4 6 0.000029530 0.000187592 0.000024024 5 1 -0.000056422 0.000059870 0.000217748 6 1 0.000427217 -0.000149619 0.000112251 7 1 0.000119847 0.000091418 -0.000195634 8 1 -0.000000710 -0.000144289 0.000249942 9 6 0.000021710 -0.000121654 0.000028925 10 1 0.000044777 -0.000022639 0.000063406 11 1 0.000057325 0.000044100 -0.000053403 12 6 0.000174492 -0.000324887 -0.000059829 13 1 0.000004735 0.000026634 -0.000024815 14 1 -0.000019365 -0.000018763 0.000024048 15 1 -0.000256995 -0.000011623 0.000255375 16 1 -0.000028464 0.000015022 0.000030865 17 6 -0.000293088 0.000011346 0.000146652 18 1 0.000224951 0.000127675 0.000260247 19 6 0.000295113 0.000052990 -0.000418477 20 1 -0.000042634 0.000217707 -0.000245832 21 6 -0.000138645 -0.000220807 -0.000090520 22 6 -0.000038229 -0.000077978 0.000063685 23 8 -0.000220600 0.000080209 -0.000200971 24 8 -0.000122659 0.000207915 -0.000123086 25 8 -0.000134577 -0.000046226 -0.000067070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466912 RMS 0.000165918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591974 RMS 0.000149517 Search for a saddle point. Step number 61 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 38 39 40 41 42 43 44 45 46 47 49 50 51 52 53 54 55 56 57 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00692 0.00098 0.00176 0.00234 0.00668 Eigenvalues --- 0.00965 0.01332 0.01525 0.01949 0.02284 Eigenvalues --- 0.02591 0.03023 0.03180 0.03331 0.03629 Eigenvalues --- 0.03721 0.03789 0.04014 0.04168 0.04495 Eigenvalues --- 0.04736 0.05127 0.05245 0.05634 0.05911 Eigenvalues --- 0.06181 0.06424 0.06709 0.06939 0.07454 Eigenvalues --- 0.07576 0.08556 0.08828 0.09508 0.10114 Eigenvalues --- 0.11424 0.12698 0.13143 0.14517 0.16987 Eigenvalues --- 0.17735 0.22259 0.26044 0.26545 0.28761 Eigenvalues --- 0.31466 0.31655 0.31849 0.31971 0.33183 Eigenvalues --- 0.33693 0.34703 0.35098 0.35395 0.35511 Eigenvalues --- 0.36095 0.37766 0.38579 0.38950 0.40654 Eigenvalues --- 0.43507 0.46516 0.47310 0.51849 0.59089 Eigenvalues --- 0.67195 1.02964 1.19743 1.26485 Eigenvectors required to have negative eigenvalues: R11 R7 A12 D51 D41 1 0.52682 0.50538 -0.18256 -0.15900 0.15823 D23 D5 D2 D24 D49 1 0.15417 -0.15005 -0.14826 0.14724 -0.14461 RFO step: Lambda0=1.215440745D-07 Lambda=-9.67922293D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00559896 RMS(Int)= 0.00001540 Iteration 2 RMS(Cart)= 0.00001879 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72617 -0.00004 0.00000 -0.00042 -0.00042 2.72575 R2 2.99057 0.00010 0.00000 0.00027 0.00027 2.99084 R3 2.12495 0.00000 0.00000 0.00004 0.00004 2.12499 R4 2.12101 -0.00011 0.00000 -0.00010 -0.00010 2.12090 R5 2.71951 -0.00010 0.00000 0.00008 0.00008 2.71959 R6 2.07079 -0.00001 0.00000 -0.00002 -0.00002 2.07077 R7 5.07990 0.00032 0.00000 -0.00472 -0.00472 5.07517 R8 2.72325 0.00010 0.00000 -0.00010 -0.00010 2.72315 R9 2.72324 -0.00009 0.00000 -0.00011 -0.00011 2.72312 R10 2.06977 0.00000 0.00000 0.00003 0.00003 2.06980 R11 5.08563 0.00046 0.00000 0.00236 0.00236 5.08799 R12 2.12608 0.00000 0.00000 -0.00005 -0.00005 2.12603 R13 2.11569 -0.00028 0.00000 -0.00015 -0.00015 2.11554 R14 2.11407 0.00000 0.00000 0.00008 0.00008 2.11415 R15 2.12610 0.00000 0.00000 0.00000 0.00000 2.12609 R16 3.00048 -0.00021 0.00000 -0.00021 -0.00021 3.00027 R17 2.11516 0.00000 0.00000 -0.00002 -0.00002 2.11514 R18 2.12609 0.00000 0.00000 0.00002 0.00002 2.12611 R19 2.05891 -0.00001 0.00000 -0.00002 -0.00002 2.05889 R20 2.56736 0.00022 0.00000 0.00002 0.00002 2.56738 R21 2.82049 0.00003 0.00000 0.00001 0.00000 2.82049 R22 2.05896 -0.00001 0.00000 -0.00006 -0.00006 2.05890 R23 2.82052 0.00006 0.00000 0.00020 0.00020 2.82073 R24 2.66559 -0.00002 0.00000 0.00009 0.00009 2.66568 R25 2.30293 0.00021 0.00000 0.00004 0.00004 2.30297 R26 2.66397 0.00010 0.00000 -0.00001 -0.00001 2.66396 R27 2.30307 0.00004 0.00000 0.00004 0.00004 2.30311 A1 1.96058 -0.00001 0.00000 0.00020 0.00018 1.96075 A2 1.94484 -0.00008 0.00000 -0.00075 -0.00075 1.94409 A3 1.93944 0.00012 0.00000 0.00039 0.00039 1.93984 A4 1.81365 0.00008 0.00000 -0.00002 -0.00001 1.81364 A5 1.91751 -0.00005 0.00000 -0.00043 -0.00042 1.91709 A6 1.88254 -0.00006 0.00000 0.00060 0.00060 1.88313 A7 2.08659 -0.00018 0.00000 -0.00007 -0.00007 2.08652 A8 2.08607 0.00029 0.00000 0.00008 0.00008 2.08614 A9 1.80906 0.00036 0.00000 0.00291 0.00291 1.81197 A10 2.10904 -0.00011 0.00000 0.00007 0.00007 2.10911 A11 1.78478 -0.00018 0.00000 -0.00202 -0.00201 1.78277 A12 1.05892 0.00003 0.00000 0.00040 0.00040 1.05932 A13 2.06981 -0.00021 0.00000 0.00067 0.00066 2.07047 A14 2.09564 0.00026 0.00000 -0.00033 -0.00033 2.09531 A15 1.93094 0.00031 0.00000 -0.00256 -0.00256 1.92838 A16 2.11689 -0.00005 0.00000 -0.00032 -0.00032 2.11657 A17 1.67013 -0.00006 0.00000 0.00282 0.00282 1.67295 A18 1.07726 -0.00012 0.00000 -0.00055 -0.00055 1.07671 A19 1.95127 -0.00001 0.00000 0.00096 0.00093 1.95221 A20 1.82273 0.00007 0.00000 -0.00015 -0.00014 1.82259 A21 1.90013 -0.00008 0.00000 -0.00002 -0.00001 1.90013 A22 1.92787 -0.00002 0.00000 0.00053 0.00054 1.92841 A23 1.96266 0.00012 0.00000 -0.00097 -0.00097 1.96170 A24 1.89315 -0.00008 0.00000 -0.00032 -0.00033 1.89283 A25 1.96077 0.00000 0.00000 -0.00047 -0.00046 1.96030 A26 1.93136 -0.00004 0.00000 0.00012 0.00012 1.93148 A27 1.95808 0.00007 0.00000 0.00038 0.00036 1.95845 A28 1.88828 0.00001 0.00000 -0.00024 -0.00024 1.88804 A29 1.90180 -0.00004 0.00000 0.00016 0.00016 1.90196 A30 1.81693 -0.00001 0.00000 0.00008 0.00008 1.81701 A31 1.95625 0.00007 0.00000 0.00033 0.00032 1.95656 A32 1.95552 -0.00004 0.00000 0.00007 0.00008 1.95560 A33 1.93725 0.00000 0.00000 -0.00042 -0.00041 1.93684 A34 1.91712 -0.00002 0.00000 -0.00057 -0.00057 1.91655 A35 1.80891 -0.00002 0.00000 0.00051 0.00051 1.80942 A36 1.88202 0.00001 0.00000 0.00009 0.00009 1.88211 A37 1.41813 -0.00032 0.00000 0.00120 0.00120 1.41932 A38 1.80088 0.00014 0.00000 0.00350 0.00350 1.80438 A39 1.59114 0.00038 0.00000 -0.00555 -0.00555 1.58559 A40 2.26244 0.00006 0.00000 -0.00001 -0.00002 2.26243 A41 2.13465 0.00001 0.00000 0.00003 0.00002 2.13468 A42 1.88267 -0.00008 0.00000 0.00001 0.00002 1.88268 A43 1.83723 -0.00020 0.00000 -0.00348 -0.00349 1.83375 A44 1.40724 -0.00016 0.00000 0.00542 0.00542 1.41266 A45 1.55040 0.00059 0.00000 -0.00257 -0.00257 1.54782 A46 2.25969 0.00007 0.00000 0.00060 0.00060 2.26029 A47 1.88227 0.00001 0.00000 -0.00001 -0.00001 1.88225 A48 2.13898 -0.00008 0.00000 -0.00062 -0.00061 2.13837 A49 1.89190 0.00003 0.00000 -0.00007 -0.00007 1.89183 A50 2.35527 -0.00007 0.00000 0.00018 0.00018 2.35545 A51 2.03602 0.00004 0.00000 -0.00011 -0.00011 2.03590 A52 1.89211 0.00006 0.00000 0.00003 0.00003 1.89214 A53 2.35436 -0.00006 0.00000 0.00009 0.00009 2.35444 A54 2.03667 -0.00001 0.00000 -0.00012 -0.00012 2.03655 A55 1.87576 -0.00002 0.00000 0.00003 0.00003 1.87579 D1 -0.65386 -0.00018 0.00000 -0.00758 -0.00758 -0.66144 D2 2.42968 -0.00002 0.00000 -0.00611 -0.00611 2.42357 D3 1.31640 -0.00023 0.00000 -0.00805 -0.00805 1.30835 D4 1.37313 -0.00014 0.00000 -0.00797 -0.00797 1.36516 D5 -1.82651 0.00002 0.00000 -0.00650 -0.00650 -1.83302 D6 -2.93979 -0.00019 0.00000 -0.00844 -0.00844 -2.94824 D7 -2.81003 -0.00020 0.00000 -0.00745 -0.00745 -2.81748 D8 0.27351 -0.00003 0.00000 -0.00598 -0.00598 0.26752 D9 -0.83977 -0.00025 0.00000 -0.00793 -0.00792 -0.84770 D10 -0.22383 0.00006 0.00000 0.01165 0.01165 -0.21217 D11 1.86099 0.00007 0.00000 0.01270 0.01270 1.87369 D12 -2.40282 -0.00003 0.00000 0.01225 0.01225 -2.39057 D13 -2.32833 0.00011 0.00000 0.01247 0.01247 -2.31586 D14 -0.24351 0.00013 0.00000 0.01352 0.01352 -0.23000 D15 1.77586 0.00003 0.00000 0.01306 0.01307 1.78893 D16 1.94455 0.00017 0.00000 0.01198 0.01198 1.95653 D17 -2.25382 0.00018 0.00000 0.01303 0.01302 -2.24079 D18 -0.23444 0.00008 0.00000 0.01257 0.01257 -0.22187 D19 3.01186 0.00018 0.00000 -0.00306 -0.00307 3.00879 D20 -1.15872 0.00018 0.00000 -0.00361 -0.00361 -1.16233 D21 0.86213 0.00018 0.00000 -0.00320 -0.00321 0.85893 D22 -0.07090 0.00001 0.00000 -0.00455 -0.00455 -0.07545 D23 2.04171 0.00000 0.00000 -0.00510 -0.00510 2.03661 D24 -2.22062 0.00001 0.00000 -0.00469 -0.00469 -2.22532 D25 1.02861 -0.00005 0.00000 -0.00522 -0.00522 1.02338 D26 3.14121 -0.00006 0.00000 -0.00577 -0.00577 3.13544 D27 -1.12112 -0.00005 0.00000 -0.00536 -0.00536 -1.12648 D28 2.91158 0.00023 0.00000 0.00000 0.00000 2.91158 D29 -1.12345 0.00023 0.00000 0.00017 0.00018 -1.12327 D30 0.77305 0.00026 0.00000 -0.00088 -0.00088 0.77217 D31 -1.19163 0.00011 0.00000 0.00029 0.00028 -1.19135 D32 1.05652 0.00011 0.00000 0.00046 0.00046 1.05698 D33 2.95302 0.00014 0.00000 -0.00059 -0.00060 2.95243 D34 0.87939 0.00008 0.00000 0.00139 0.00139 0.88078 D35 3.12755 0.00008 0.00000 0.00156 0.00156 3.12912 D36 -1.25914 0.00011 0.00000 0.00051 0.00051 -1.25863 D37 0.92064 0.00007 0.00000 -0.00627 -0.00628 0.91436 D38 -1.10105 0.00000 0.00000 -0.00701 -0.00701 -1.10806 D39 3.06445 0.00004 0.00000 -0.00630 -0.00630 3.05815 D40 -2.17725 0.00000 0.00000 -0.00655 -0.00655 -2.18380 D41 2.08425 -0.00007 0.00000 -0.00729 -0.00728 2.07697 D42 -0.03343 -0.00003 0.00000 -0.00658 -0.00658 -0.04001 D43 -0.98214 0.00005 0.00000 -0.00847 -0.00847 -0.99061 D44 -3.00383 -0.00001 0.00000 -0.00920 -0.00920 -3.01303 D45 1.16168 0.00003 0.00000 -0.00850 -0.00850 1.15318 D46 -0.71072 -0.00014 0.00000 -0.00459 -0.00459 -0.71530 D47 -2.87529 -0.00013 0.00000 -0.00414 -0.00414 -2.87943 D48 1.30277 -0.00012 0.00000 -0.00402 -0.00402 1.29875 D49 2.38661 -0.00006 0.00000 -0.00431 -0.00431 2.38231 D50 0.22204 -0.00005 0.00000 -0.00386 -0.00386 0.21818 D51 -1.88309 -0.00004 0.00000 -0.00374 -0.00374 -1.88683 D52 1.33544 0.00011 0.00000 -0.00553 -0.00553 1.32990 D53 -0.82914 0.00011 0.00000 -0.00509 -0.00509 -0.83423 D54 -2.93427 0.00013 0.00000 -0.00496 -0.00496 -2.93923 D55 0.97928 0.00001 0.00000 0.00161 0.00161 0.98089 D56 -3.06079 0.00004 0.00000 0.00338 0.00338 -3.05741 D57 -0.90899 -0.00015 0.00000 0.00258 0.00257 -0.90642 D58 -1.17559 0.00017 0.00000 0.00034 0.00034 -1.17524 D59 1.06753 0.00020 0.00000 0.00211 0.00211 1.06965 D60 -3.06386 0.00001 0.00000 0.00131 0.00131 -3.06255 D61 2.96750 0.00017 0.00000 0.00221 0.00221 2.96972 D62 -1.07256 0.00020 0.00000 0.00398 0.00398 -1.06858 D63 1.07923 0.00001 0.00000 0.00318 0.00318 1.08241 D64 -0.16860 0.00001 0.00000 0.00884 0.00884 -0.15976 D65 2.01726 -0.00001 0.00000 0.00875 0.00875 2.02601 D66 -2.25882 -0.00002 0.00000 0.00886 0.00886 -2.24996 D67 -2.35115 -0.00002 0.00000 0.00906 0.00906 -2.34209 D68 -0.16529 -0.00003 0.00000 0.00897 0.00897 -0.15632 D69 1.84181 -0.00004 0.00000 0.00908 0.00908 1.85089 D70 1.92042 -0.00001 0.00000 0.00923 0.00923 1.92964 D71 -2.17691 -0.00002 0.00000 0.00914 0.00913 -2.16778 D72 -0.16981 -0.00003 0.00000 0.00925 0.00925 -0.16056 D73 0.04198 -0.00013 0.00000 0.00030 0.00029 0.04227 D74 -1.53492 0.00023 0.00000 -0.00417 -0.00417 -1.53909 D75 1.67847 0.00045 0.00000 -0.00370 -0.00370 1.67477 D76 1.60395 -0.00042 0.00000 0.00476 0.00476 1.60870 D77 0.02705 -0.00006 0.00000 0.00029 0.00029 0.02734 D78 -3.04274 0.00016 0.00000 0.00076 0.00076 -3.04198 D79 -1.62644 -0.00056 0.00000 0.00510 0.00510 -1.62134 D80 3.07985 -0.00021 0.00000 0.00063 0.00063 3.08048 D81 0.01006 0.00001 0.00000 0.00110 0.00110 0.01116 D82 -1.83007 -0.00030 0.00000 -0.00249 -0.00249 -1.83256 D83 1.30065 -0.00008 0.00000 -0.00276 -0.00276 1.29790 D84 3.05021 -0.00017 0.00000 -0.00036 -0.00036 3.04985 D85 -0.10225 0.00005 0.00000 -0.00063 -0.00063 -0.10288 D86 -0.01049 -0.00004 0.00000 -0.00067 -0.00067 -0.01116 D87 3.12024 0.00018 0.00000 -0.00094 -0.00094 3.11930 D88 1.83782 0.00000 0.00000 -0.00570 -0.00570 1.83212 D89 -1.30219 -0.00015 0.00000 -0.00601 -0.00601 -1.30820 D90 -0.00646 0.00002 0.00000 -0.00119 -0.00119 -0.00765 D91 3.13671 -0.00013 0.00000 -0.00150 -0.00150 3.13521 D92 -3.08231 0.00021 0.00000 -0.00082 -0.00082 -3.08312 D93 0.06087 0.00007 0.00000 -0.00112 -0.00113 0.05974 D94 -0.00022 -0.00004 0.00000 0.00075 0.00075 0.00053 D95 3.14012 0.00007 0.00000 0.00099 0.00099 3.14111 D96 0.00625 0.00005 0.00000 -0.00009 -0.00009 0.00616 D97 -3.12673 -0.00012 0.00000 0.00013 0.00013 -3.12660 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.024986 0.001800 NO RMS Displacement 0.005600 0.001200 NO Predicted change in Energy=-4.800169D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.598991 -0.807385 -0.741057 2 6 0 1.510008 -1.308226 0.061316 3 6 0 1.576244 1.371278 -0.043373 4 6 0 2.729078 0.767999 -0.662726 5 1 0 3.590952 -1.179678 -0.364354 6 1 0 2.494114 -1.128200 -1.811436 7 1 0 3.648323 0.942626 -0.038051 8 1 0 2.918578 1.167226 -1.691305 9 6 0 1.230074 -0.701536 1.335957 10 1 0 0.284884 -1.088773 1.792347 11 1 0 2.071557 -0.889756 2.058650 12 6 0 1.147334 0.881198 1.242077 13 1 0 0.112658 1.222815 1.498086 14 1 0 1.837955 1.232450 2.057856 15 1 0 1.020619 2.156885 -0.566599 16 1 0 0.874102 -2.109698 -0.331181 17 6 0 -0.678681 -0.673100 -1.359619 18 1 0 -1.136635 -1.363602 -0.652136 19 6 0 -0.668922 0.685460 -1.361764 20 1 0 -1.098193 1.382793 -0.643076 21 6 0 -0.021430 1.136244 -2.628885 22 6 0 -0.023815 -1.137796 -2.617748 23 8 0 0.357607 -0.005375 -3.365688 24 8 0 0.233270 2.218407 -3.128112 25 8 0 0.242090 -2.225920 -3.098004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442403 0.000000 3 C 2.505863 2.682367 0.000000 4 C 1.582685 2.514176 1.441031 0.000000 5 H 1.124497 2.127921 3.266413 2.150651 0.000000 6 H 1.122334 2.123222 3.196236 2.229420 1.816521 7 H 2.158205 3.106219 2.115959 1.125044 2.148008 8 H 2.214541 3.344190 2.135223 1.119494 2.778640 9 C 2.489804 1.439147 2.513751 2.898496 2.948461 10 H 3.442733 2.132031 3.330065 3.930531 3.948381 11 H 2.850145 2.116553 3.126677 3.253671 2.874641 12 C 2.981852 2.513824 1.441015 2.478509 3.577583 13 H 3.913735 3.228477 2.130780 3.423685 4.619435 14 H 3.545985 3.247885 2.122010 2.900238 3.841674 15 H 3.362824 3.555386 1.095291 2.203877 4.216653 16 H 2.199833 1.095805 3.562729 3.439768 2.871814 17 C 3.338231 2.685666 3.316124 3.765003 4.413268 18 H 3.777855 2.741678 3.899984 4.414473 4.739907 19 C 3.645973 3.278365 2.692447 3.470140 4.756058 20 H 4.298331 3.813196 2.740874 3.876385 5.350890 21 C 3.769376 3.944353 3.048389 3.400982 4.851896 22 C 3.241952 3.091771 3.934851 3.877188 4.259821 23 O 3.543404 3.843150 3.797108 3.678041 4.565250 24 O 4.522177 4.923378 3.469413 3.796165 5.519001 25 O 3.622489 3.525774 4.904138 4.591213 4.447734 6 7 8 9 10 6 H 0.000000 7 H 2.960644 0.000000 8 H 2.337431 1.821049 0.000000 9 C 3.418467 3.230959 3.937973 0.000000 10 H 4.227233 4.334704 4.915456 1.118762 0.000000 11 H 3.900381 3.199995 4.360135 1.125081 1.817340 12 C 3.895567 2.810240 3.438582 1.587674 2.219776 13 H 4.706542 3.865119 4.248352 2.231150 2.336598 14 H 4.579807 2.784646 3.902333 2.151966 2.805459 15 H 3.809539 2.942552 2.417982 3.440081 4.079244 16 H 2.403941 4.135083 4.094881 2.211105 2.428752 17 C 3.236956 4.804173 4.054268 3.303072 3.322068 18 H 3.818603 5.347112 4.891801 3.161036 2.841081 19 C 3.673740 4.522936 3.634674 3.578776 3.742468 20 H 4.535948 4.805124 4.156886 3.698895 3.735349 21 C 3.481939 4.496331 3.086044 4.545731 4.959014 22 C 2.643898 4.946472 3.850857 4.170653 4.421158 23 O 2.870731 4.775006 3.276755 4.832318 5.271088 24 O 4.247921 4.778984 3.221844 5.426564 5.928830 25 O 2.816356 5.568251 4.544868 4.791645 5.021002 11 12 13 14 15 11 H 0.000000 12 C 2.158069 0.000000 13 H 2.935042 1.119284 0.000000 14 H 2.135025 1.125091 1.813859 0.000000 15 H 4.156732 2.216922 2.441271 2.900065 0.000000 16 H 2.938273 3.390466 3.877069 4.219771 4.275584 17 C 4.392643 3.538220 3.519544 4.652280 3.394896 18 H 4.226746 3.720710 3.587999 4.788708 4.129757 19 C 4.657334 3.180737 3.013032 4.275211 2.377378 20 H 4.744588 2.974523 2.465021 3.992317 2.257085 21 C 5.518900 4.051593 4.130056 5.043025 2.525984 22 C 5.130381 4.510674 4.746704 5.562870 4.019076 23 O 5.757012 4.758275 5.022424 5.756601 3.598590 24 O 6.320006 4.660708 4.733652 5.517372 2.680495 25 O 5.632349 5.413867 5.747570 6.410148 5.120849 16 17 18 19 20 16 H 0.000000 17 C 2.352155 0.000000 18 H 2.168578 1.089517 0.000000 19 C 3.354987 1.358598 2.218329 0.000000 20 H 4.023024 2.217233 2.746679 1.089522 0.000000 21 C 4.076464 2.305806 3.376455 1.492664 2.272365 22 C 2.641825 1.492541 2.270020 2.306062 3.377423 23 O 3.728696 2.354583 3.382440 2.355149 3.385111 24 O 5.192878 3.509991 4.564853 2.506763 2.940485 25 O 2.840467 2.506202 2.937132 3.510072 4.565724 21 22 23 24 25 21 C 0.000000 22 C 2.274068 0.000000 23 O 1.410618 1.409707 0.000000 24 O 1.218678 3.404505 2.239890 0.000000 25 O 3.404947 1.218755 2.239602 4.444437 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.164125 0.852263 1.394589 2 6 0 1.411820 1.353686 0.065022 3 6 0 1.400756 -1.326232 0.179059 4 6 0 1.323034 -0.719884 1.484000 5 1 0 1.921893 1.242774 2.127925 6 1 0 0.145751 1.153462 1.757668 7 1 0 2.284865 -0.872806 2.047223 8 1 0 0.483398 -1.134337 2.097602 9 6 0 2.455639 0.765565 -0.732287 10 1 0 2.454792 1.149216 -1.783210 11 1 0 3.465214 0.976157 -0.282602 12 6 0 2.367929 -0.819419 -0.761282 13 1 0 2.162722 -1.168958 -1.804598 14 1 0 3.408017 -1.148395 -0.485924 15 1 0 0.706159 -2.127253 -0.095826 16 1 0 0.768255 2.140673 -0.343959 17 6 0 -0.796683 0.668245 -1.300807 18 1 0 -0.368130 1.365211 -2.020270 19 6 0 -0.766497 -0.689941 -1.286349 20 1 0 -0.286988 -1.379972 -1.979881 21 6 0 -1.624236 -1.154539 -0.156536 22 6 0 -1.661967 1.119168 -0.171368 23 8 0 -2.150775 -0.021228 0.497838 24 8 0 -1.943742 -2.241953 0.291375 25 8 0 -2.004168 2.202027 0.270988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1529355 0.7342513 0.6000820 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.8024082146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001234 0.000244 0.001787 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.670649716511E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062177 0.000153567 0.000266025 2 6 -0.000239906 -0.000155247 -0.000418422 3 6 0.000092328 0.000027041 0.000215793 4 6 0.000041738 0.000176577 0.000011895 5 1 -0.000046474 0.000038853 0.000173504 6 1 0.000435245 -0.000131632 0.000108977 7 1 0.000093818 0.000089794 -0.000161082 8 1 0.000046755 -0.000096142 0.000146995 9 6 -0.000018967 -0.000099804 0.000077731 10 1 0.000047606 -0.000027536 0.000072685 11 1 0.000060492 0.000047617 -0.000056908 12 6 0.000162585 -0.000324034 -0.000040071 13 1 -0.000000979 0.000035392 -0.000038085 14 1 -0.000019087 -0.000027333 0.000028941 15 1 -0.000300950 -0.000019507 0.000251724 16 1 -0.000005626 -0.000043482 0.000069168 17 6 -0.000241546 -0.000005318 0.000133944 18 1 0.000215780 0.000130298 0.000275359 19 6 0.000390068 0.000149042 -0.000527544 20 1 -0.000017415 0.000187362 -0.000196769 21 6 -0.000131213 -0.000295727 -0.000051856 22 6 -0.000101546 -0.000037586 0.000005386 23 8 -0.000254420 0.000115144 -0.000190408 24 8 -0.000120578 0.000181301 -0.000084139 25 8 -0.000149885 -0.000068643 -0.000072845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527544 RMS 0.000169998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622084 RMS 0.000153171 Search for a saddle point. Step number 62 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 38 39 40 41 42 43 44 45 46 47 50 51 52 53 54 55 56 57 58 59 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00682 0.00085 0.00181 0.00211 0.00632 Eigenvalues --- 0.00950 0.01328 0.01523 0.01948 0.02247 Eigenvalues --- 0.02587 0.03019 0.03179 0.03328 0.03625 Eigenvalues --- 0.03721 0.03788 0.04005 0.04164 0.04494 Eigenvalues --- 0.04717 0.05114 0.05245 0.05632 0.05897 Eigenvalues --- 0.06176 0.06422 0.06698 0.06939 0.07449 Eigenvalues --- 0.07571 0.08541 0.08814 0.09505 0.10108 Eigenvalues --- 0.11414 0.12693 0.13151 0.14533 0.16980 Eigenvalues --- 0.17717 0.22241 0.25848 0.26513 0.28764 Eigenvalues --- 0.31462 0.31654 0.31842 0.31971 0.33165 Eigenvalues --- 0.33693 0.34693 0.35098 0.35396 0.35511 Eigenvalues --- 0.36092 0.37763 0.38526 0.38949 0.40489 Eigenvalues --- 0.43488 0.46527 0.47311 0.51510 0.59096 Eigenvalues --- 0.67146 1.02107 1.19681 1.25972 Eigenvectors required to have negative eigenvalues: R11 R7 A12 D41 D51 1 0.52908 0.50174 -0.18296 0.16566 -0.16378 D23 D49 D5 D40 D24 1 0.15245 -0.14940 -0.14626 0.14613 0.14501 RFO step: Lambda0=1.712019333D-08 Lambda=-1.01082713D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00536914 RMS(Int)= 0.00001391 Iteration 2 RMS(Cart)= 0.00001700 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72575 0.00010 0.00000 -0.00015 -0.00015 2.72560 R2 2.99084 0.00012 0.00000 0.00066 0.00066 2.99150 R3 2.12499 0.00000 0.00000 -0.00002 -0.00002 2.12497 R4 2.12090 -0.00011 0.00000 -0.00002 -0.00002 2.12089 R5 2.71959 -0.00006 0.00000 -0.00002 -0.00002 2.71957 R6 2.07077 0.00001 0.00000 0.00008 0.00008 2.07085 R7 5.07517 0.00037 0.00000 -0.00428 -0.00428 5.07090 R8 2.72315 0.00015 0.00000 -0.00018 -0.00018 2.72298 R9 2.72312 -0.00006 0.00000 -0.00021 -0.00021 2.72291 R10 2.06980 0.00002 0.00000 0.00012 0.00012 2.06992 R11 5.08799 0.00038 0.00000 0.00767 0.00767 5.09565 R12 2.12603 0.00000 0.00000 -0.00009 -0.00009 2.12594 R13 2.11554 -0.00016 0.00000 0.00025 0.00025 2.11578 R14 2.11415 0.00000 0.00000 0.00006 0.00006 2.11421 R15 2.12609 0.00000 0.00000 -0.00003 -0.00003 2.12607 R16 3.00027 -0.00022 0.00000 0.00024 0.00023 3.00050 R17 2.11514 0.00000 0.00000 -0.00003 -0.00003 2.11511 R18 2.12611 0.00000 0.00000 -0.00002 -0.00002 2.12609 R19 2.05889 0.00001 0.00000 0.00002 0.00002 2.05891 R20 2.56738 0.00023 0.00000 -0.00013 -0.00013 2.56725 R21 2.82049 0.00003 0.00000 0.00019 0.00018 2.82068 R22 2.05890 0.00000 0.00000 0.00000 0.00000 2.05890 R23 2.82073 -0.00003 0.00000 -0.00021 -0.00021 2.82052 R24 2.66568 -0.00006 0.00000 -0.00004 -0.00004 2.66564 R25 2.30297 0.00017 0.00000 0.00001 0.00001 2.30297 R26 2.66396 0.00009 0.00000 -0.00003 -0.00003 2.66392 R27 2.30311 0.00006 0.00000 0.00000 0.00000 2.30311 A1 1.96075 -0.00001 0.00000 0.00047 0.00045 1.96120 A2 1.94409 -0.00008 0.00000 -0.00038 -0.00038 1.94371 A3 1.93984 0.00014 0.00000 0.00008 0.00009 1.93993 A4 1.81364 0.00009 0.00000 -0.00021 -0.00020 1.81344 A5 1.91709 -0.00007 0.00000 -0.00053 -0.00052 1.91656 A6 1.88313 -0.00008 0.00000 0.00055 0.00055 1.88368 A7 2.08652 -0.00017 0.00000 0.00042 0.00041 2.08693 A8 2.08614 0.00030 0.00000 -0.00056 -0.00056 2.08558 A9 1.81197 0.00035 0.00000 0.00364 0.00363 1.81560 A10 2.10911 -0.00011 0.00000 0.00021 0.00021 2.10933 A11 1.78277 -0.00019 0.00000 -0.00296 -0.00296 1.77980 A12 1.05932 0.00005 0.00000 0.00036 0.00037 1.05969 A13 2.07047 -0.00018 0.00000 0.00083 0.00083 2.07130 A14 2.09531 0.00027 0.00000 0.00002 0.00002 2.09533 A15 1.92838 0.00033 0.00000 -0.00246 -0.00246 1.92592 A16 2.11657 -0.00008 0.00000 -0.00096 -0.00096 2.11561 A17 1.67295 -0.00008 0.00000 0.00263 0.00263 1.67558 A18 1.07671 -0.00013 0.00000 -0.00319 -0.00319 1.07352 A19 1.95221 -0.00003 0.00000 0.00035 0.00033 1.95253 A20 1.82259 0.00008 0.00000 -0.00021 -0.00020 1.82239 A21 1.90013 -0.00007 0.00000 0.00013 0.00014 1.90027 A22 1.92841 -0.00004 0.00000 0.00033 0.00033 1.92874 A23 1.96170 0.00014 0.00000 -0.00047 -0.00046 1.96123 A24 1.89283 -0.00008 0.00000 -0.00012 -0.00012 1.89270 A25 1.96030 0.00001 0.00000 -0.00041 -0.00040 1.95990 A26 1.93148 -0.00003 0.00000 0.00033 0.00033 1.93181 A27 1.95845 0.00005 0.00000 0.00025 0.00023 1.95868 A28 1.88804 0.00001 0.00000 -0.00020 -0.00021 1.88783 A29 1.90196 -0.00003 0.00000 0.00033 0.00034 1.90230 A30 1.81701 -0.00001 0.00000 -0.00029 -0.00028 1.81673 A31 1.95656 0.00009 0.00000 0.00036 0.00034 1.95691 A32 1.95560 -0.00005 0.00000 0.00000 0.00000 1.95560 A33 1.93684 0.00000 0.00000 -0.00025 -0.00025 1.93659 A34 1.91655 -0.00002 0.00000 -0.00064 -0.00063 1.91592 A35 1.80942 -0.00003 0.00000 0.00024 0.00024 1.80966 A36 1.88211 0.00001 0.00000 0.00030 0.00030 1.88241 A37 1.41932 -0.00032 0.00000 0.00135 0.00136 1.42068 A38 1.80438 0.00010 0.00000 0.00414 0.00414 1.80852 A39 1.58559 0.00046 0.00000 -0.00612 -0.00612 1.57947 A40 2.26243 0.00006 0.00000 0.00000 -0.00001 2.26242 A41 2.13468 0.00003 0.00000 0.00012 0.00012 2.13480 A42 1.88268 -0.00010 0.00000 -0.00011 -0.00011 1.88258 A43 1.83375 -0.00016 0.00000 -0.00431 -0.00431 1.82944 A44 1.41266 -0.00021 0.00000 0.00417 0.00417 1.41682 A45 1.54782 0.00061 0.00000 -0.00183 -0.00183 1.54599 A46 2.26029 0.00005 0.00000 -0.00013 -0.00013 2.26016 A47 1.88225 0.00001 0.00000 0.00011 0.00011 1.88236 A48 2.13837 -0.00007 0.00000 0.00012 0.00012 2.13848 A49 1.89183 0.00006 0.00000 0.00004 0.00005 1.89188 A50 2.35545 -0.00011 0.00000 -0.00009 -0.00009 2.35536 A51 2.03590 0.00004 0.00000 0.00004 0.00004 2.03595 A52 1.89214 0.00005 0.00000 0.00000 0.00000 1.89214 A53 2.35444 -0.00006 0.00000 0.00002 0.00002 2.35446 A54 2.03655 0.00001 0.00000 -0.00003 -0.00002 2.03653 A55 1.87579 -0.00003 0.00000 -0.00005 -0.00005 1.87574 D1 -0.66144 -0.00018 0.00000 -0.00631 -0.00631 -0.66775 D2 2.42357 -0.00001 0.00000 -0.00493 -0.00494 2.41864 D3 1.30835 -0.00025 0.00000 -0.00721 -0.00721 1.30114 D4 1.36516 -0.00013 0.00000 -0.00652 -0.00652 1.35864 D5 -1.83302 0.00004 0.00000 -0.00514 -0.00515 -1.83816 D6 -2.94824 -0.00020 0.00000 -0.00742 -0.00742 -2.95566 D7 -2.81748 -0.00019 0.00000 -0.00603 -0.00602 -2.82351 D8 0.26752 -0.00001 0.00000 -0.00465 -0.00465 0.26288 D9 -0.84770 -0.00025 0.00000 -0.00692 -0.00692 -0.85462 D10 -0.21217 0.00007 0.00000 0.01069 0.01069 -0.20148 D11 1.87369 0.00005 0.00000 0.01114 0.01114 1.88483 D12 -2.39057 -0.00004 0.00000 0.01096 0.01096 -2.37961 D13 -2.31586 0.00011 0.00000 0.01104 0.01104 -2.30482 D14 -0.23000 0.00010 0.00000 0.01148 0.01148 -0.21852 D15 1.78893 0.00001 0.00000 0.01130 0.01130 1.80023 D16 1.95653 0.00019 0.00000 0.01074 0.01074 1.96727 D17 -2.24079 0.00017 0.00000 0.01119 0.01118 -2.22961 D18 -0.22187 0.00008 0.00000 0.01101 0.01101 -0.21086 D19 3.00879 0.00018 0.00000 -0.00425 -0.00426 3.00454 D20 -1.16233 0.00018 0.00000 -0.00456 -0.00456 -1.16690 D21 0.85893 0.00018 0.00000 -0.00456 -0.00457 0.85436 D22 -0.07545 -0.00001 0.00000 -0.00562 -0.00562 -0.08107 D23 2.03661 -0.00001 0.00000 -0.00593 -0.00593 2.03068 D24 -2.22532 -0.00001 0.00000 -0.00593 -0.00593 -2.23125 D25 1.02338 -0.00004 0.00000 -0.00687 -0.00687 1.01651 D26 3.13544 -0.00005 0.00000 -0.00718 -0.00718 3.12826 D27 -1.12648 -0.00005 0.00000 -0.00718 -0.00718 -1.13366 D28 2.91158 0.00024 0.00000 0.00217 0.00218 2.91376 D29 -1.12327 0.00024 0.00000 0.00240 0.00241 -1.12086 D30 0.77217 0.00026 0.00000 0.00111 0.00111 0.77329 D31 -1.19135 0.00011 0.00000 0.00288 0.00288 -1.18847 D32 1.05698 0.00011 0.00000 0.00311 0.00311 1.06009 D33 2.95243 0.00014 0.00000 0.00182 0.00181 2.95424 D34 0.88078 0.00008 0.00000 0.00465 0.00465 0.88543 D35 3.12912 0.00007 0.00000 0.00488 0.00488 3.13400 D36 -1.25863 0.00010 0.00000 0.00359 0.00358 -1.25504 D37 0.91436 0.00006 0.00000 -0.00551 -0.00552 0.90884 D38 -1.10806 0.00001 0.00000 -0.00567 -0.00567 -1.11373 D39 3.05815 0.00005 0.00000 -0.00543 -0.00543 3.05272 D40 -2.18380 -0.00001 0.00000 -0.00274 -0.00274 -2.18654 D41 2.07697 -0.00006 0.00000 -0.00289 -0.00289 2.07408 D42 -0.04001 -0.00002 0.00000 -0.00265 -0.00265 -0.04266 D43 -0.99061 0.00004 0.00000 -0.00763 -0.00762 -0.99824 D44 -3.01303 -0.00001 0.00000 -0.00778 -0.00778 -3.02081 D45 1.15318 0.00003 0.00000 -0.00754 -0.00754 1.14564 D46 -0.71530 -0.00014 0.00000 -0.00547 -0.00547 -0.72077 D47 -2.87943 -0.00015 0.00000 -0.00490 -0.00489 -2.88433 D48 1.29875 -0.00013 0.00000 -0.00511 -0.00511 1.29364 D49 2.38231 -0.00007 0.00000 -0.00826 -0.00826 2.37405 D50 0.21818 -0.00007 0.00000 -0.00768 -0.00768 0.21049 D51 -1.88683 -0.00005 0.00000 -0.00789 -0.00790 -1.89472 D52 1.32990 0.00012 0.00000 -0.00635 -0.00635 1.32355 D53 -0.83423 0.00012 0.00000 -0.00578 -0.00578 -0.84001 D54 -2.93923 0.00014 0.00000 -0.00599 -0.00599 -2.94523 D55 0.98089 0.00003 0.00000 0.00369 0.00368 0.98457 D56 -3.05741 0.00003 0.00000 0.00441 0.00440 -3.05301 D57 -0.90642 -0.00013 0.00000 0.00435 0.00434 -0.90208 D58 -1.17524 0.00016 0.00000 0.00230 0.00230 -1.17294 D59 1.06965 0.00016 0.00000 0.00302 0.00302 1.07267 D60 -3.06255 -0.00001 0.00000 0.00296 0.00296 -3.05959 D61 2.96972 0.00018 0.00000 0.00421 0.00422 2.97394 D62 -1.06858 0.00018 0.00000 0.00493 0.00493 -1.06364 D63 1.08241 0.00002 0.00000 0.00488 0.00488 1.08729 D64 -0.15976 0.00000 0.00000 0.00970 0.00970 -0.15006 D65 2.02601 -0.00001 0.00000 0.00948 0.00948 2.03548 D66 -2.24996 -0.00002 0.00000 0.00967 0.00967 -2.24029 D67 -2.34209 -0.00002 0.00000 0.00981 0.00981 -2.33228 D68 -0.15632 -0.00003 0.00000 0.00959 0.00959 -0.14673 D69 1.85089 -0.00004 0.00000 0.00978 0.00978 1.86067 D70 1.92964 -0.00001 0.00000 0.01004 0.01004 1.93968 D71 -2.16778 -0.00003 0.00000 0.00982 0.00982 -2.15796 D72 -0.16056 -0.00004 0.00000 0.01001 0.01001 -0.15055 D73 0.04227 -0.00012 0.00000 -0.00165 -0.00165 0.04062 D74 -1.53909 0.00027 0.00000 -0.00357 -0.00357 -1.54266 D75 1.67477 0.00049 0.00000 -0.00507 -0.00508 1.66970 D76 1.60870 -0.00045 0.00000 0.00357 0.00356 1.61227 D77 0.02734 -0.00005 0.00000 0.00165 0.00165 0.02899 D78 -3.04198 0.00016 0.00000 0.00014 0.00014 -3.04184 D79 -1.62134 -0.00062 0.00000 0.00359 0.00359 -1.61776 D80 3.08048 -0.00023 0.00000 0.00167 0.00167 3.08215 D81 0.01116 -0.00001 0.00000 0.00016 0.00016 0.01132 D82 -1.83256 -0.00027 0.00000 -0.00227 -0.00227 -1.83483 D83 1.29790 -0.00005 0.00000 -0.00266 -0.00266 1.29523 D84 3.04985 -0.00017 0.00000 0.00005 0.00005 3.04989 D85 -0.10288 0.00004 0.00000 -0.00035 -0.00035 -0.10323 D86 -0.01116 -0.00002 0.00000 0.00003 0.00003 -0.01113 D87 3.11930 0.00019 0.00000 -0.00036 -0.00036 3.11894 D88 1.83212 0.00007 0.00000 -0.00543 -0.00543 1.82669 D89 -1.30820 -0.00010 0.00000 -0.00582 -0.00582 -1.31402 D90 -0.00765 0.00004 0.00000 -0.00030 -0.00030 -0.00795 D91 3.13521 -0.00013 0.00000 -0.00069 -0.00069 3.13452 D92 -3.08312 0.00023 0.00000 -0.00167 -0.00167 -3.08479 D93 0.05974 0.00006 0.00000 -0.00206 -0.00206 0.05769 D94 0.00053 -0.00005 0.00000 0.00032 0.00032 0.00084 D95 3.14111 0.00008 0.00000 0.00062 0.00062 -3.14145 D96 0.00616 0.00004 0.00000 -0.00022 -0.00022 0.00594 D97 -3.12660 -0.00012 0.00000 0.00009 0.00009 -3.12651 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.019974 0.001800 NO RMS Displacement 0.005370 0.001200 NO Predicted change in Energy=-5.068961D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.600416 -0.807537 -0.740119 2 6 0 1.508903 -1.308235 0.058753 3 6 0 1.576626 1.371207 -0.042441 4 6 0 2.727003 0.768727 -0.666903 5 1 0 3.591268 -1.176241 -0.357058 6 1 0 2.501274 -1.131892 -1.809969 7 1 0 3.649774 0.947166 -0.048621 8 1 0 2.909098 1.165788 -1.697797 9 6 0 1.225993 -0.703404 1.333608 10 1 0 0.276817 -1.087578 1.784351 11 1 0 2.062916 -0.897477 2.060016 12 6 0 1.151526 0.880099 1.243756 13 1 0 0.119789 1.226126 1.505567 14 1 0 1.848035 1.225907 2.056834 15 1 0 1.017596 2.155895 -0.563549 16 1 0 0.874185 -2.109363 -0.336476 17 6 0 -0.679390 -0.671160 -1.357637 18 1 0 -1.138334 -1.361056 -0.650187 19 6 0 -0.672758 0.687342 -1.362946 20 1 0 -1.105116 1.385253 -0.646675 21 6 0 -0.021940 1.136767 -2.628716 22 6 0 -0.018781 -1.137170 -2.612389 23 8 0 0.362745 -0.005553 -3.361456 24 8 0 0.231389 2.218451 -3.129684 25 8 0 0.251730 -2.225725 -3.089084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442324 0.000000 3 C 2.506356 2.682208 0.000000 4 C 1.583033 2.514780 1.440938 0.000000 5 H 1.124484 2.127573 3.263013 2.150781 0.000000 6 H 1.122325 2.123210 3.200723 2.229328 1.816866 7 H 2.158310 3.111542 2.116079 1.124998 2.146488 8 H 2.215049 3.341677 2.134919 1.119624 2.783529 9 C 2.490025 1.439136 2.514053 2.902110 2.945581 10 H 3.442454 2.131763 3.327506 3.931658 3.947034 11 H 2.852675 2.116768 3.131091 3.263946 2.873294 12 C 2.980462 2.514111 1.440902 2.478941 3.569801 13 H 3.915661 3.232012 2.130670 3.424384 4.614315 14 H 3.538915 3.244875 2.121728 2.898335 3.825709 15 H 3.364286 3.553708 1.095356 2.203858 4.215395 16 H 2.199444 1.095846 3.562899 3.438826 2.872922 17 C 3.340218 2.683403 3.315210 3.762168 4.415290 18 H 3.780572 2.741030 3.899439 4.413285 4.742279 19 C 3.651882 3.280732 2.696504 3.471235 4.760952 20 H 4.306742 3.819110 2.749007 3.881450 5.357345 21 C 3.771454 3.942589 3.049458 3.397182 4.854452 22 C 3.236395 3.081896 3.929620 3.867388 4.256818 23 O 3.538610 3.835165 3.792735 3.667403 4.562924 24 O 4.525363 4.922976 3.472543 3.794085 5.522696 25 O 3.611817 3.511573 4.896458 4.578283 4.440483 6 7 8 9 10 6 H 0.000000 7 H 2.957005 0.000000 8 H 2.336286 1.821038 0.000000 9 C 3.419359 3.241859 3.939052 0.000000 10 H 4.227211 4.344745 4.912425 1.118792 0.000000 11 H 3.901781 3.219810 4.369697 1.125066 1.817217 12 C 3.898097 2.813535 3.438518 1.587797 2.220160 13 H 4.714287 3.867055 4.247991 2.230772 2.335724 14 H 4.575817 2.785122 3.902143 2.152262 2.809837 15 H 3.816334 2.941860 2.417563 3.437764 4.072039 16 H 2.402926 4.138735 4.089093 2.211260 2.428744 17 C 3.245536 4.803558 4.045656 3.297625 3.310563 18 H 3.826794 5.349369 4.885092 3.155629 2.829208 19 C 3.685637 4.525400 3.629150 3.579222 3.735976 20 H 4.549211 4.812336 4.155351 3.703792 3.732897 21 C 3.490525 4.491584 3.075457 4.543520 4.950973 22 C 2.644728 4.937172 3.835697 4.160350 4.406945 23 O 2.872118 4.763100 3.259404 4.824502 5.259040 24 O 4.256621 4.774356 3.213803 5.426550 5.922806 25 O 2.809458 5.555030 4.527653 4.777745 5.004635 11 12 13 14 15 11 H 0.000000 12 C 2.157936 0.000000 13 H 2.931357 1.119269 0.000000 14 H 2.134232 1.125080 1.814037 0.000000 15 H 4.159191 2.216291 2.439625 2.901881 0.000000 16 H 2.936822 3.392776 3.884292 4.219045 4.273705 17 C 4.387690 3.539196 3.526517 4.652457 3.391545 18 H 4.219965 3.721995 3.594949 4.789440 4.126073 19 C 4.659639 3.187485 3.024365 4.282446 2.377599 20 H 4.751154 2.986862 2.481503 4.006925 2.259802 21 C 5.519872 4.054496 4.137676 5.045704 2.526691 22 C 5.120771 4.506534 4.749940 5.556148 4.014486 23 O 5.751389 4.755474 5.026328 5.751561 3.595688 24 O 6.324278 4.665277 4.741594 5.522559 2.684601 25 O 5.617639 5.406410 5.748347 6.398626 5.115023 16 17 18 19 20 16 H 0.000000 17 C 2.350488 0.000000 18 H 2.169933 1.089527 0.000000 19 C 3.356819 1.358529 2.218269 0.000000 20 H 4.028175 2.217103 2.746511 1.089522 0.000000 21 C 4.073667 2.305750 3.376393 1.492555 2.272334 22 C 2.631032 1.492639 2.270189 2.306000 3.377391 23 O 3.719959 2.354648 3.382544 2.355082 3.385114 24 O 5.190874 3.509917 4.564746 2.506619 2.940374 25 O 2.824507 2.506304 2.937370 3.510013 4.565693 21 22 23 24 25 21 C 0.000000 22 C 2.273998 0.000000 23 O 1.410598 1.409688 0.000000 24 O 1.218681 3.404463 2.239903 0.000000 25 O 3.404877 1.218756 2.239570 4.444408 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166202 0.851738 1.394060 2 6 0 1.411473 1.350057 0.062964 3 6 0 1.396942 -1.329500 0.181302 4 6 0 1.314739 -0.721674 1.485178 5 1 0 1.930093 1.237914 2.123309 6 1 0 0.151386 1.159900 1.761210 7 1 0 2.271759 -0.880105 2.054943 8 1 0 0.468470 -1.130799 2.093457 9 6 0 2.452872 0.759624 -0.735780 10 1 0 2.446676 1.138335 -1.788507 11 1 0 3.464150 0.974092 -0.291828 12 6 0 2.368098 -0.825774 -0.756417 13 1 0 2.168898 -1.180789 -1.799032 14 1 0 3.407184 -1.151614 -0.473692 15 1 0 0.700725 -2.128198 -0.096489 16 1 0 0.768223 2.137724 -0.345310 17 6 0 -0.794075 0.666412 -1.304093 18 1 0 -0.363835 1.360404 -2.025438 19 6 0 -0.771752 -0.691848 -1.288835 20 1 0 -0.297354 -1.384971 -1.982797 21 6 0 -1.628517 -1.150835 -0.156137 22 6 0 -1.653053 1.122976 -0.171981 23 8 0 -2.146156 -0.014195 0.499520 24 8 0 -1.953279 -2.236199 0.292971 25 8 0 -1.987309 2.208025 0.271085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1521500 0.7355803 0.6011277 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.9013610398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000663 0.000042 0.001560 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.671401806903E-02 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058717 0.000180271 0.000308961 2 6 -0.000174853 -0.000141118 -0.000413132 3 6 0.000011013 0.000002531 0.000205853 4 6 0.000013020 0.000166147 -0.000003995 5 1 -0.000045764 0.000024118 0.000152575 6 1 0.000450686 -0.000110069 0.000129145 7 1 0.000090984 0.000086936 -0.000155759 8 1 0.000046815 -0.000115851 0.000197929 9 6 0.000013460 -0.000088180 0.000037606 10 1 0.000049901 -0.000026260 0.000077024 11 1 0.000066563 0.000048976 -0.000061431 12 6 0.000167594 -0.000301300 -0.000033178 13 1 0.000000172 0.000029184 -0.000036696 14 1 -0.000025614 -0.000022089 0.000030948 15 1 -0.000274073 -0.000030520 0.000226505 16 1 -0.000009631 -0.000059159 0.000129511 17 6 -0.000285830 -0.000060785 0.000012578 18 1 0.000233556 0.000129428 0.000286465 19 6 0.000429612 0.000149310 -0.000405520 20 1 -0.000002186 0.000201132 -0.000207261 21 6 -0.000137753 -0.000224847 -0.000079422 22 6 -0.000149731 -0.000027048 -0.000008787 23 8 -0.000266454 0.000110443 -0.000210735 24 8 -0.000093977 0.000178391 -0.000084276 25 8 -0.000166227 -0.000099641 -0.000094908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450686 RMS 0.000166986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000678168 RMS 0.000162402 Search for a saddle point. Step number 63 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 38 39 40 41 42 43 44 45 50 51 52 53 54 55 56 57 58 59 60 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00676 0.00069 0.00188 0.00201 0.00610 Eigenvalues --- 0.00931 0.01325 0.01522 0.01950 0.02215 Eigenvalues --- 0.02584 0.03019 0.03179 0.03327 0.03620 Eigenvalues --- 0.03720 0.03787 0.03994 0.04158 0.04494 Eigenvalues --- 0.04705 0.05104 0.05242 0.05629 0.05888 Eigenvalues --- 0.06172 0.06421 0.06690 0.06938 0.07445 Eigenvalues --- 0.07568 0.08529 0.08802 0.09503 0.10105 Eigenvalues --- 0.11413 0.12689 0.13158 0.14546 0.16974 Eigenvalues --- 0.17712 0.22228 0.25676 0.26499 0.28768 Eigenvalues --- 0.31461 0.31654 0.31837 0.31971 0.33153 Eigenvalues --- 0.33692 0.34688 0.35097 0.35396 0.35510 Eigenvalues --- 0.36090 0.37761 0.38482 0.38945 0.40369 Eigenvalues --- 0.43475 0.46537 0.47311 0.51271 0.59102 Eigenvalues --- 0.67105 1.01253 1.19636 1.25536 Eigenvectors required to have negative eigenvalues: R11 R7 A12 D51 D41 1 0.53209 0.49528 -0.18220 -0.17091 0.17054 D49 D40 D23 D5 D2 1 -0.15660 0.15047 0.14719 -0.14393 -0.14199 RFO step: Lambda0=2.840305516D-09 Lambda=-1.07379520D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00523485 RMS(Int)= 0.00001230 Iteration 2 RMS(Cart)= 0.00001526 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72560 0.00008 0.00000 -0.00026 -0.00026 2.72533 R2 2.99150 0.00009 0.00000 0.00026 0.00027 2.99176 R3 2.12497 0.00000 0.00000 0.00002 0.00002 2.12499 R4 2.12089 -0.00013 0.00000 0.00004 0.00004 2.12092 R5 2.71957 -0.00009 0.00000 -0.00003 -0.00003 2.71954 R6 2.07085 0.00000 0.00000 0.00007 0.00007 2.07092 R7 5.07090 0.00048 0.00000 -0.00496 -0.00496 5.06594 R8 2.72298 0.00011 0.00000 -0.00009 -0.00009 2.72288 R9 2.72291 -0.00008 0.00000 -0.00022 -0.00022 2.72269 R10 2.06992 0.00001 0.00000 0.00005 0.00005 2.06997 R11 5.09565 0.00034 0.00000 0.00647 0.00648 5.10213 R12 2.12594 0.00000 0.00000 -0.00007 -0.00007 2.12587 R13 2.11578 -0.00022 0.00000 -0.00004 -0.00004 2.11574 R14 2.11421 0.00000 0.00000 0.00007 0.00007 2.11428 R15 2.12607 0.00000 0.00000 -0.00001 -0.00001 2.12605 R16 3.00050 -0.00023 0.00000 0.00020 0.00019 3.00069 R17 2.11511 0.00000 0.00000 -0.00005 -0.00005 2.11506 R18 2.12609 0.00000 0.00000 -0.00002 -0.00002 2.12607 R19 2.05891 0.00001 0.00000 0.00000 0.00000 2.05891 R20 2.56725 0.00029 0.00000 0.00001 0.00001 2.56726 R21 2.82068 0.00004 0.00000 0.00006 0.00005 2.82073 R22 2.05890 -0.00001 0.00000 -0.00002 -0.00002 2.05888 R23 2.82052 0.00002 0.00000 0.00000 0.00000 2.82052 R24 2.66564 -0.00004 0.00000 0.00007 0.00007 2.66571 R25 2.30297 0.00017 0.00000 -0.00001 -0.00001 2.30296 R26 2.66392 0.00011 0.00000 -0.00003 -0.00003 2.66389 R27 2.30311 0.00009 0.00000 0.00003 0.00003 2.30314 A1 1.96120 -0.00002 0.00000 0.00034 0.00032 1.96152 A2 1.94371 -0.00008 0.00000 -0.00058 -0.00057 1.94314 A3 1.93993 0.00015 0.00000 0.00007 0.00008 1.94001 A4 1.81344 0.00010 0.00000 -0.00014 -0.00013 1.81331 A5 1.91656 -0.00008 0.00000 -0.00030 -0.00029 1.91627 A6 1.88368 -0.00009 0.00000 0.00059 0.00059 1.88427 A7 2.08693 -0.00020 0.00000 0.00043 0.00043 2.08737 A8 2.08558 0.00033 0.00000 -0.00050 -0.00051 2.08508 A9 1.81560 0.00037 0.00000 0.00476 0.00476 1.82036 A10 2.10933 -0.00013 0.00000 0.00015 0.00015 2.10948 A11 1.77980 -0.00019 0.00000 -0.00461 -0.00461 1.77520 A12 1.05969 0.00006 0.00000 0.00119 0.00120 1.06089 A13 2.07130 -0.00020 0.00000 0.00054 0.00054 2.07184 A14 2.09533 0.00027 0.00000 -0.00045 -0.00045 2.09487 A15 1.92592 0.00034 0.00000 -0.00133 -0.00133 1.92459 A16 2.11561 -0.00007 0.00000 -0.00020 -0.00020 2.11542 A17 1.67558 -0.00007 0.00000 0.00175 0.00175 1.67732 A18 1.07352 -0.00014 0.00000 -0.00303 -0.00303 1.07049 A19 1.95253 -0.00001 0.00000 0.00041 0.00040 1.95293 A20 1.82239 0.00007 0.00000 -0.00002 -0.00001 1.82237 A21 1.90027 -0.00008 0.00000 -0.00012 -0.00011 1.90015 A22 1.92874 -0.00005 0.00000 0.00048 0.00048 1.92922 A23 1.96123 0.00014 0.00000 -0.00052 -0.00051 1.96072 A24 1.89270 -0.00008 0.00000 -0.00022 -0.00022 1.89248 A25 1.95990 0.00000 0.00000 -0.00044 -0.00043 1.95947 A26 1.93181 -0.00004 0.00000 0.00026 0.00027 1.93208 A27 1.95868 0.00007 0.00000 0.00041 0.00040 1.95907 A28 1.88783 0.00001 0.00000 -0.00016 -0.00016 1.88767 A29 1.90230 -0.00004 0.00000 0.00018 0.00018 1.90248 A30 1.81673 -0.00001 0.00000 -0.00026 -0.00025 1.81648 A31 1.95691 0.00008 0.00000 0.00011 0.00010 1.95701 A32 1.95560 -0.00004 0.00000 0.00015 0.00015 1.95576 A33 1.93659 0.00000 0.00000 -0.00022 -0.00022 1.93637 A34 1.91592 -0.00002 0.00000 -0.00059 -0.00059 1.91533 A35 1.80966 -0.00002 0.00000 0.00031 0.00032 1.80998 A36 1.88241 0.00001 0.00000 0.00025 0.00025 1.88265 A37 1.42068 -0.00032 0.00000 0.00145 0.00145 1.42213 A38 1.80852 0.00005 0.00000 0.00440 0.00440 1.81292 A39 1.57947 0.00052 0.00000 -0.00687 -0.00687 1.57260 A40 2.26242 0.00005 0.00000 -0.00023 -0.00024 2.26218 A41 2.13480 0.00003 0.00000 0.00036 0.00036 2.13515 A42 1.88258 -0.00009 0.00000 -0.00009 -0.00009 1.88249 A43 1.82944 -0.00013 0.00000 -0.00441 -0.00441 1.82502 A44 1.41682 -0.00026 0.00000 0.00406 0.00406 1.42088 A45 1.54599 0.00064 0.00000 -0.00070 -0.00070 1.54529 A46 2.26016 0.00007 0.00000 0.00037 0.00038 2.26054 A47 1.88236 0.00000 0.00000 0.00010 0.00009 1.88245 A48 2.13848 -0.00009 0.00000 -0.00045 -0.00045 2.13803 A49 1.89188 0.00005 0.00000 -0.00007 -0.00006 1.89182 A50 2.35536 -0.00009 0.00000 0.00005 0.00004 2.35540 A51 2.03595 0.00004 0.00000 0.00002 0.00002 2.03596 A52 1.89214 0.00005 0.00000 0.00005 0.00005 1.89219 A53 2.35446 -0.00007 0.00000 0.00003 0.00003 2.35449 A54 2.03653 0.00002 0.00000 -0.00008 -0.00008 2.03645 A55 1.87574 -0.00001 0.00000 0.00001 0.00001 1.87575 D1 -0.66775 -0.00019 0.00000 -0.00508 -0.00508 -0.67282 D2 2.41864 0.00000 0.00000 -0.00344 -0.00344 2.41520 D3 1.30114 -0.00026 0.00000 -0.00722 -0.00722 1.29392 D4 1.35864 -0.00013 0.00000 -0.00541 -0.00541 1.35323 D5 -1.83816 0.00006 0.00000 -0.00377 -0.00377 -1.84194 D6 -2.95566 -0.00020 0.00000 -0.00755 -0.00756 -2.96322 D7 -2.82351 -0.00018 0.00000 -0.00500 -0.00499 -2.82850 D8 0.26288 0.00000 0.00000 -0.00336 -0.00336 0.25952 D9 -0.85462 -0.00025 0.00000 -0.00714 -0.00714 -0.86176 D10 -0.20148 0.00007 0.00000 0.00903 0.00903 -0.19244 D11 1.88483 0.00005 0.00000 0.00981 0.00981 1.89464 D12 -2.37961 -0.00004 0.00000 0.00950 0.00950 -2.37011 D13 -2.30482 0.00011 0.00000 0.00964 0.00964 -2.29518 D14 -0.21852 0.00009 0.00000 0.01041 0.01041 -0.20810 D15 1.80023 0.00000 0.00000 0.01010 0.01010 1.81033 D16 1.96727 0.00019 0.00000 0.00916 0.00915 1.97643 D17 -2.22961 0.00017 0.00000 0.00993 0.00993 -2.21968 D18 -0.21086 0.00008 0.00000 0.00962 0.00962 -0.20124 D19 3.00454 0.00019 0.00000 -0.00426 -0.00426 3.00028 D20 -1.16690 0.00018 0.00000 -0.00458 -0.00458 -1.17147 D21 0.85436 0.00019 0.00000 -0.00447 -0.00447 0.84989 D22 -0.08107 -0.00001 0.00000 -0.00590 -0.00590 -0.08697 D23 2.03068 -0.00002 0.00000 -0.00622 -0.00622 2.02446 D24 -2.23125 -0.00002 0.00000 -0.00612 -0.00611 -2.23737 D25 1.01651 -0.00004 0.00000 -0.00711 -0.00711 1.00940 D26 3.12826 -0.00005 0.00000 -0.00743 -0.00743 3.12084 D27 -1.13366 -0.00004 0.00000 -0.00733 -0.00732 -1.14099 D28 2.91376 0.00025 0.00000 0.00503 0.00503 2.91879 D29 -1.12086 0.00024 0.00000 0.00507 0.00509 -1.11577 D30 0.77329 0.00029 0.00000 0.00360 0.00360 0.77688 D31 -1.18847 0.00011 0.00000 0.00549 0.00548 -1.18299 D32 1.06009 0.00010 0.00000 0.00553 0.00553 1.06563 D33 2.95424 0.00014 0.00000 0.00405 0.00404 2.95828 D34 0.88543 0.00006 0.00000 0.00799 0.00799 0.89342 D35 3.13400 0.00005 0.00000 0.00804 0.00804 -3.14115 D36 -1.25504 0.00009 0.00000 0.00656 0.00655 -1.24849 D37 0.90884 0.00008 0.00000 -0.00446 -0.00446 0.90438 D38 -1.11373 0.00002 0.00000 -0.00499 -0.00499 -1.11871 D39 3.05272 0.00006 0.00000 -0.00469 -0.00469 3.04803 D40 -2.18654 0.00000 0.00000 -0.00182 -0.00182 -2.18836 D41 2.07408 -0.00006 0.00000 -0.00234 -0.00234 2.07173 D42 -0.04266 -0.00002 0.00000 -0.00205 -0.00205 -0.04471 D43 -0.99824 0.00004 0.00000 -0.00606 -0.00606 -1.00430 D44 -3.02081 -0.00002 0.00000 -0.00659 -0.00659 -3.02740 D45 1.14564 0.00002 0.00000 -0.00629 -0.00629 1.13934 D46 -0.72077 -0.00015 0.00000 -0.00513 -0.00513 -0.72590 D47 -2.88433 -0.00015 0.00000 -0.00455 -0.00455 -2.88888 D48 1.29364 -0.00013 0.00000 -0.00481 -0.00481 1.28882 D49 2.37405 -0.00006 0.00000 -0.00781 -0.00781 2.36624 D50 0.21049 -0.00006 0.00000 -0.00723 -0.00723 0.20327 D51 -1.89472 -0.00004 0.00000 -0.00749 -0.00750 -1.90222 D52 1.32355 0.00014 0.00000 -0.00535 -0.00536 1.31819 D53 -0.84001 0.00014 0.00000 -0.00477 -0.00478 -0.84478 D54 -2.94523 0.00015 0.00000 -0.00504 -0.00504 -2.95027 D55 0.98457 0.00001 0.00000 0.00495 0.00494 0.98951 D56 -3.05301 0.00003 0.00000 0.00615 0.00614 -3.04687 D57 -0.90208 -0.00015 0.00000 0.00530 0.00529 -0.89679 D58 -1.17294 0.00015 0.00000 0.00393 0.00393 -1.16900 D59 1.07267 0.00017 0.00000 0.00513 0.00513 1.07780 D60 -3.05959 -0.00002 0.00000 0.00429 0.00428 -3.05530 D61 2.97394 0.00016 0.00000 0.00450 0.00450 2.97844 D62 -1.06364 0.00017 0.00000 0.00570 0.00570 -1.05794 D63 1.08729 -0.00001 0.00000 0.00485 0.00485 1.09214 D64 -0.15006 0.00000 0.00000 0.00897 0.00897 -0.14108 D65 2.03548 -0.00001 0.00000 0.00881 0.00881 2.04429 D66 -2.24029 -0.00002 0.00000 0.00899 0.00899 -2.23130 D67 -2.33228 -0.00002 0.00000 0.00911 0.00911 -2.32316 D68 -0.14673 -0.00004 0.00000 0.00895 0.00895 -0.13779 D69 1.86067 -0.00005 0.00000 0.00913 0.00913 1.86981 D70 1.93968 -0.00001 0.00000 0.00935 0.00935 1.94903 D71 -2.15796 -0.00003 0.00000 0.00918 0.00918 -2.14878 D72 -0.15055 -0.00004 0.00000 0.00937 0.00937 -0.14118 D73 0.04062 -0.00012 0.00000 -0.00369 -0.00369 0.03693 D74 -1.54266 0.00031 0.00000 -0.00551 -0.00552 -1.54818 D75 1.66970 0.00053 0.00000 -0.00591 -0.00591 1.66378 D76 1.61227 -0.00049 0.00000 0.00181 0.00181 1.61408 D77 0.02899 -0.00006 0.00000 -0.00001 -0.00001 0.02898 D78 -3.04184 0.00016 0.00000 -0.00041 -0.00041 -3.04225 D79 -1.61776 -0.00068 0.00000 0.00228 0.00228 -1.61548 D80 3.08215 -0.00025 0.00000 0.00045 0.00045 3.08260 D81 0.01132 -0.00003 0.00000 0.00005 0.00005 0.01138 D82 -1.83483 -0.00023 0.00000 -0.00219 -0.00219 -1.83702 D83 1.29523 -0.00002 0.00000 -0.00245 -0.00245 1.29278 D84 3.04989 -0.00018 0.00000 0.00053 0.00053 3.05042 D85 -0.10323 0.00003 0.00000 0.00027 0.00027 -0.10296 D86 -0.01113 -0.00001 0.00000 0.00014 0.00014 -0.01098 D87 3.11894 0.00020 0.00000 -0.00012 -0.00012 3.11882 D88 1.82669 0.00013 0.00000 -0.00510 -0.00510 1.82159 D89 -1.31402 -0.00006 0.00000 -0.00525 -0.00525 -1.31927 D90 -0.00795 0.00006 0.00000 -0.00023 -0.00023 -0.00819 D91 3.13452 -0.00013 0.00000 -0.00038 -0.00038 3.13414 D92 -3.08479 0.00025 0.00000 -0.00063 -0.00063 -3.08543 D93 0.05769 0.00007 0.00000 -0.00078 -0.00078 0.05690 D94 0.00084 -0.00006 0.00000 0.00032 0.00031 0.00116 D95 -3.14145 0.00009 0.00000 0.00043 0.00043 -3.14102 D96 0.00594 0.00004 0.00000 -0.00028 -0.00028 0.00566 D97 -3.12651 -0.00012 0.00000 -0.00008 -0.00008 -3.12659 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.021456 0.001800 NO RMS Displacement 0.005236 0.001200 NO Predicted change in Energy=-5.390728D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.602803 -0.806658 -0.739941 2 6 0 1.508765 -1.308161 0.054710 3 6 0 1.577047 1.371308 -0.041233 4 6 0 2.725908 0.770155 -0.669639 5 1 0 3.592390 -1.172391 -0.350779 6 1 0 2.509476 -1.133288 -1.809641 7 1 0 3.651335 0.951728 -0.056326 8 1 0 2.902115 1.166004 -1.701996 9 6 0 1.221945 -0.705898 1.329888 10 1 0 0.268843 -1.087757 1.774363 11 1 0 2.054089 -0.905677 2.060217 12 6 0 1.154638 0.878300 1.244995 13 1 0 0.125357 1.227783 1.511732 14 1 0 1.855843 1.218728 2.056287 15 1 0 1.015460 2.155145 -0.560925 16 1 0 0.876014 -2.109319 -0.343698 17 6 0 -0.680503 -0.668394 -1.353969 18 1 0 -1.140064 -1.356445 -0.645124 19 6 0 -0.676022 0.690099 -1.363829 20 1 0 -1.111008 1.390029 -0.651143 21 6 0 -0.022508 1.136444 -2.629298 22 6 0 -0.015650 -1.137443 -2.605376 23 8 0 0.366285 -0.007716 -3.357053 24 8 0 0.230138 2.216864 -3.133316 25 8 0 0.258067 -2.227104 -3.077729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442185 0.000000 3 C 2.506771 2.682055 0.000000 4 C 1.583173 2.515058 1.440888 0.000000 5 H 1.124495 2.127052 3.260035 2.150802 0.000000 6 H 1.122344 2.123161 3.204636 2.229248 1.817281 7 H 2.158395 3.116093 2.116352 1.124961 2.145241 8 H 2.215069 3.339002 2.134499 1.119600 2.787536 9 C 2.490204 1.439119 2.514131 2.904952 2.943004 10 H 3.442108 2.131476 3.324874 3.932194 3.945803 11 H 2.855132 2.116939 3.135016 3.272899 2.872353 12 C 2.979302 2.514517 1.440788 2.479195 3.562930 13 H 3.917488 3.235388 2.130658 3.425006 4.609783 14 H 3.532566 3.242212 2.121462 2.896360 3.811432 15 H 3.365112 3.552019 1.095381 2.203553 4.213932 16 H 2.199030 1.095882 3.563383 3.437982 2.873427 17 C 3.343089 2.680778 3.313637 3.760501 4.417920 18 H 3.784219 2.740144 3.897180 4.412343 4.745170 19 C 3.657897 3.283076 2.699931 3.472958 4.765971 20 H 4.315752 3.826443 2.756443 3.886709 5.364529 21 C 3.773271 3.940151 3.051527 3.395324 4.856939 22 C 3.231960 3.070675 3.924964 3.860330 4.254689 23 O 3.534063 3.825774 3.789765 3.659932 4.560911 24 O 4.527634 4.921808 3.477083 3.793618 5.525785 25 O 3.602876 3.495837 4.889641 4.568665 4.434680 6 7 8 9 10 6 H 0.000000 7 H 2.953853 0.000000 8 H 2.335058 1.820845 0.000000 9 C 3.420094 3.251346 3.939455 0.000000 10 H 4.227008 4.353409 4.909035 1.118829 0.000000 11 H 3.903202 3.237422 4.377814 1.125059 1.817133 12 C 3.900369 2.816439 3.438198 1.587898 2.220416 13 H 4.721249 3.868789 4.247616 2.230402 2.334800 14 H 4.572157 2.785357 3.901558 2.152595 2.813881 15 H 3.821671 2.941202 2.416590 3.435604 4.065393 16 H 2.402046 4.141859 4.083846 2.211368 2.428668 17 C 3.255722 4.803487 4.039961 3.289955 3.295995 18 H 3.837322 5.350874 4.880465 3.146898 2.812672 19 C 3.697416 4.528138 3.625452 3.578714 3.728510 20 H 4.562581 4.819318 4.154471 3.709456 3.731822 21 C 3.497780 4.489034 3.068254 4.540710 4.942083 22 C 2.647541 4.930423 3.825613 4.147792 4.389250 23 O 2.873093 4.754670 3.247656 4.815291 5.244751 24 O 4.262747 4.772110 3.208184 5.426455 5.916699 25 O 2.805945 5.545099 4.516283 4.761325 4.984077 11 12 13 14 15 11 H 0.000000 12 C 2.157817 0.000000 13 H 2.927882 1.119243 0.000000 14 H 2.133638 1.125067 1.814168 0.000000 15 H 4.161462 2.216089 2.438891 2.903949 0.000000 16 H 2.935204 3.395210 3.891318 4.218517 4.272269 17 C 4.380749 3.537601 3.529467 4.650175 3.387858 18 H 4.210068 3.719179 3.596047 4.785875 4.121242 19 C 4.660912 3.192601 3.033177 4.288005 2.377420 20 H 4.758107 2.998392 2.496588 4.020166 2.261726 21 C 5.520332 4.057396 4.144675 5.048731 2.528496 22 C 5.109334 4.500906 4.750237 5.548435 4.010499 23 O 5.744723 4.752407 5.028874 5.746930 3.594124 24 O 6.328495 4.670767 4.750340 5.529121 2.690304 25 O 5.600925 5.397529 5.746043 6.386296 5.109995 16 17 18 19 20 16 H 0.000000 17 C 2.349395 0.000000 18 H 2.173074 1.089528 0.000000 19 C 3.359498 1.358536 2.218155 0.000000 20 H 4.035866 2.217297 2.746634 1.089512 0.000000 21 C 4.070171 2.305833 3.376445 1.492554 2.272055 22 C 2.618167 1.492667 2.270431 2.305957 3.377417 23 O 3.709025 2.354699 3.382709 2.355056 3.384972 24 O 5.187965 3.509994 4.564766 2.506636 2.939984 25 O 2.805470 2.506360 2.937752 3.509992 4.565779 21 22 23 24 25 21 C 0.000000 22 C 2.274023 0.000000 23 O 1.410635 1.409672 0.000000 24 O 1.218676 3.404483 2.239944 0.000000 25 O 3.404889 1.218770 2.239512 4.444403 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.168661 0.848520 1.395369 2 6 0 1.409866 1.346390 0.063512 3 6 0 1.394011 -1.333031 0.181303 4 6 0 1.309383 -0.725822 1.485257 5 1 0 1.938663 1.230298 2.120512 6 1 0 0.157261 1.161589 1.767813 7 1 0 2.262867 -0.889422 2.059400 8 1 0 0.458439 -1.131548 2.089233 9 6 0 2.448240 0.755666 -0.738916 10 1 0 2.435363 1.131489 -1.792656 11 1 0 3.461539 0.973634 -0.301343 12 6 0 2.367271 -0.830090 -0.754477 13 1 0 2.172524 -1.188465 -1.796756 14 1 0 3.405970 -1.152846 -0.466889 15 1 0 0.696007 -2.129366 -0.098878 16 1 0 0.766348 2.135411 -0.341810 17 6 0 -0.791047 0.664742 -1.306855 18 1 0 -0.358326 1.355558 -2.029764 19 6 0 -0.776967 -0.693628 -1.290989 20 1 0 -0.308719 -1.390273 -1.985587 21 6 0 -1.633151 -1.146969 -0.155582 22 6 0 -1.643864 1.126967 -0.172347 23 8 0 -2.141698 -0.006870 0.501262 24 8 0 -1.963432 -2.230141 0.294775 25 8 0 -1.970163 2.214195 0.271347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1512658 0.7369097 0.6022220 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.0005220737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000236 -0.000138 0.001516 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.672207031369E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107456 0.000188458 0.000339489 2 6 -0.000220201 -0.000160716 -0.000373928 3 6 -0.000029623 -0.000032084 0.000173541 4 6 0.000010713 0.000160437 -0.000017190 5 1 -0.000036244 0.000009392 0.000113970 6 1 0.000467693 -0.000084320 0.000163132 7 1 0.000074984 0.000087223 -0.000133342 8 1 0.000069858 -0.000082174 0.000153224 9 6 0.000031681 -0.000075546 0.000055762 10 1 0.000054904 -0.000035140 0.000084204 11 1 0.000070538 0.000054793 -0.000064466 12 6 0.000166784 -0.000281297 -0.000038188 13 1 -0.000003239 0.000029238 -0.000041176 14 1 -0.000028434 -0.000019780 0.000033542 15 1 -0.000286022 -0.000020495 0.000235701 16 1 -0.000023937 -0.000086031 0.000181120 17 6 -0.000295161 -0.000005651 -0.000049977 18 1 0.000247262 0.000112035 0.000284985 19 6 0.000480438 0.000156381 -0.000407365 20 1 0.000018141 0.000175653 -0.000176729 21 6 -0.000141445 -0.000269636 -0.000060801 22 6 -0.000186076 -0.000009284 -0.000056631 23 8 -0.000288848 0.000141541 -0.000213646 24 8 -0.000078645 0.000172872 -0.000073638 25 8 -0.000182574 -0.000125870 -0.000111592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480438 RMS 0.000171561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000724669 RMS 0.000170233 Search for a saddle point. Step number 64 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 38 39 40 41 42 43 44 45 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00667 0.00052 0.00187 0.00196 0.00593 Eigenvalues --- 0.00918 0.01319 0.01522 0.01950 0.02196 Eigenvalues --- 0.02580 0.03019 0.03179 0.03327 0.03616 Eigenvalues --- 0.03720 0.03785 0.03987 0.04150 0.04492 Eigenvalues --- 0.04694 0.05095 0.05235 0.05624 0.05882 Eigenvalues --- 0.06169 0.06420 0.06685 0.06937 0.07442 Eigenvalues --- 0.07565 0.08510 0.08790 0.09500 0.10103 Eigenvalues --- 0.11413 0.12686 0.13158 0.14555 0.16970 Eigenvalues --- 0.17714 0.22214 0.25531 0.26491 0.28771 Eigenvalues --- 0.31459 0.31654 0.31833 0.31971 0.33143 Eigenvalues --- 0.33692 0.34683 0.35096 0.35397 0.35508 Eigenvalues --- 0.36086 0.37759 0.38444 0.38938 0.40276 Eigenvalues --- 0.43460 0.46545 0.47310 0.51076 0.59107 Eigenvalues --- 0.67063 1.00207 1.19601 1.25083 Eigenvectors required to have negative eigenvalues: R11 R7 A12 D51 D41 1 0.53392 0.48873 -0.18185 -0.17690 0.17386 D49 D40 D5 D23 D42 1 -0.16282 0.15322 -0.14312 0.14296 0.14235 RFO step: Lambda0=1.082782710D-09 Lambda=-1.18022187D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00542522 RMS(Int)= 0.00001293 Iteration 2 RMS(Cart)= 0.00001685 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72533 0.00016 0.00000 -0.00004 -0.00004 2.72530 R2 2.99176 0.00010 0.00000 0.00028 0.00028 2.99204 R3 2.12499 0.00000 0.00000 0.00001 0.00001 2.12499 R4 2.12092 -0.00017 0.00000 -0.00003 -0.00003 2.12090 R5 2.71954 -0.00008 0.00000 -0.00001 -0.00001 2.71953 R6 2.07092 0.00001 0.00000 0.00009 0.00009 2.07101 R7 5.06594 0.00056 0.00000 -0.00606 -0.00606 5.05988 R8 2.72288 0.00011 0.00000 -0.00006 -0.00006 2.72283 R9 2.72269 -0.00008 0.00000 -0.00016 -0.00016 2.72253 R10 2.06997 0.00002 0.00000 0.00008 0.00008 2.07005 R11 5.10213 0.00029 0.00000 0.00643 0.00643 5.10856 R12 2.12587 0.00000 0.00000 -0.00007 -0.00007 2.12580 R13 2.11574 -0.00016 0.00000 0.00010 0.00010 2.11584 R14 2.11428 0.00000 0.00000 0.00007 0.00007 2.11435 R15 2.12605 0.00000 0.00000 -0.00002 -0.00002 2.12603 R16 3.00069 -0.00024 0.00000 0.00023 0.00023 3.00092 R17 2.11506 0.00000 0.00000 -0.00005 -0.00005 2.11501 R18 2.12607 0.00000 0.00000 -0.00002 -0.00002 2.12605 R19 2.05891 0.00001 0.00000 0.00001 0.00001 2.05892 R20 2.56726 0.00027 0.00000 -0.00006 -0.00005 2.56721 R21 2.82073 0.00006 0.00000 0.00019 0.00019 2.82092 R22 2.05888 -0.00001 0.00000 -0.00001 -0.00001 2.05887 R23 2.82052 -0.00001 0.00000 -0.00018 -0.00018 2.82034 R24 2.66571 -0.00006 0.00000 -0.00002 -0.00002 2.66570 R25 2.30296 0.00017 0.00000 0.00001 0.00001 2.30297 R26 2.66389 0.00011 0.00000 -0.00002 -0.00002 2.66388 R27 2.30314 0.00011 0.00000 0.00002 0.00002 2.30316 A1 1.96152 -0.00002 0.00000 0.00061 0.00060 1.96212 A2 1.94314 -0.00007 0.00000 -0.00040 -0.00039 1.94274 A3 1.94001 0.00016 0.00000 -0.00015 -0.00014 1.93986 A4 1.81331 0.00011 0.00000 -0.00023 -0.00022 1.81308 A5 1.91627 -0.00010 0.00000 -0.00033 -0.00033 1.91595 A6 1.88427 -0.00010 0.00000 0.00049 0.00048 1.88476 A7 2.08737 -0.00021 0.00000 0.00040 0.00041 2.08777 A8 2.08508 0.00035 0.00000 -0.00063 -0.00065 2.08443 A9 1.82036 0.00036 0.00000 0.00504 0.00503 1.82540 A10 2.10948 -0.00013 0.00000 0.00035 0.00035 2.10983 A11 1.77520 -0.00018 0.00000 -0.00538 -0.00538 1.76982 A12 1.06089 0.00007 0.00000 0.00250 0.00252 1.06341 A13 2.07184 -0.00019 0.00000 0.00029 0.00029 2.07212 A14 2.09487 0.00028 0.00000 -0.00011 -0.00012 2.09475 A15 1.92459 0.00036 0.00000 -0.00079 -0.00080 1.92379 A16 2.11542 -0.00009 0.00000 -0.00032 -0.00032 2.11509 A17 1.67732 -0.00007 0.00000 0.00163 0.00163 1.67895 A18 1.07049 -0.00015 0.00000 -0.00407 -0.00406 1.06642 A19 1.95293 -0.00002 0.00000 -0.00002 -0.00004 1.95289 A20 1.82237 0.00008 0.00000 0.00004 0.00005 1.82242 A21 1.90015 -0.00007 0.00000 0.00013 0.00013 1.90029 A22 1.92922 -0.00006 0.00000 0.00029 0.00030 1.92952 A23 1.96072 0.00014 0.00000 -0.00025 -0.00024 1.96048 A24 1.89248 -0.00008 0.00000 -0.00018 -0.00018 1.89230 A25 1.95947 0.00000 0.00000 -0.00050 -0.00049 1.95898 A26 1.93208 -0.00003 0.00000 0.00037 0.00037 1.93245 A27 1.95907 0.00006 0.00000 0.00032 0.00031 1.95938 A28 1.88767 0.00001 0.00000 -0.00017 -0.00017 1.88749 A29 1.90248 -0.00003 0.00000 0.00030 0.00030 1.90279 A30 1.81648 -0.00001 0.00000 -0.00032 -0.00031 1.81616 A31 1.95701 0.00009 0.00000 0.00019 0.00018 1.95719 A32 1.95576 -0.00004 0.00000 0.00018 0.00018 1.95594 A33 1.93637 -0.00001 0.00000 -0.00032 -0.00032 1.93605 A34 1.91533 -0.00003 0.00000 -0.00061 -0.00060 1.91473 A35 1.80998 -0.00003 0.00000 0.00030 0.00030 1.81028 A36 1.88265 0.00001 0.00000 0.00027 0.00026 1.88292 A37 1.42213 -0.00033 0.00000 0.00095 0.00095 1.42308 A38 1.81292 0.00001 0.00000 0.00502 0.00501 1.81792 A39 1.57260 0.00060 0.00000 -0.00680 -0.00680 1.56580 A40 2.26218 0.00005 0.00000 -0.00015 -0.00015 2.26203 A41 2.13515 0.00003 0.00000 0.00033 0.00033 2.13548 A42 1.88249 -0.00009 0.00000 -0.00016 -0.00015 1.88234 A43 1.82502 -0.00008 0.00000 -0.00485 -0.00485 1.82017 A44 1.42088 -0.00030 0.00000 0.00338 0.00338 1.42426 A45 1.54529 0.00065 0.00000 0.00071 0.00072 1.54601 A46 2.26054 0.00007 0.00000 0.00010 0.00011 2.26065 A47 1.88245 0.00000 0.00000 0.00016 0.00015 1.88260 A48 2.13803 -0.00008 0.00000 -0.00023 -0.00024 2.13780 A49 1.89182 0.00007 0.00000 0.00001 0.00001 1.89182 A50 2.35540 -0.00010 0.00000 -0.00005 -0.00006 2.35535 A51 2.03596 0.00003 0.00000 0.00005 0.00005 2.03601 A52 1.89219 0.00004 0.00000 0.00003 0.00003 1.89222 A53 2.35449 -0.00007 0.00000 0.00006 0.00006 2.35456 A54 2.03645 0.00003 0.00000 -0.00009 -0.00009 2.03636 A55 1.87575 -0.00001 0.00000 -0.00003 -0.00002 1.87573 D1 -0.67282 -0.00020 0.00000 -0.00381 -0.00381 -0.67663 D2 2.41520 0.00000 0.00000 -0.00133 -0.00133 2.41387 D3 1.29392 -0.00027 0.00000 -0.00673 -0.00674 1.28718 D4 1.35323 -0.00012 0.00000 -0.00396 -0.00396 1.34927 D5 -1.84194 0.00008 0.00000 -0.00148 -0.00148 -1.84342 D6 -2.96322 -0.00019 0.00000 -0.00689 -0.00689 -2.97011 D7 -2.82850 -0.00018 0.00000 -0.00372 -0.00371 -2.83221 D8 0.25952 0.00001 0.00000 -0.00124 -0.00124 0.25828 D9 -0.86176 -0.00026 0.00000 -0.00665 -0.00665 -0.86841 D10 -0.19244 0.00008 0.00000 0.00736 0.00736 -0.18508 D11 1.89464 0.00004 0.00000 0.00773 0.00773 1.90236 D12 -2.37011 -0.00004 0.00000 0.00760 0.00760 -2.36251 D13 -2.29518 0.00010 0.00000 0.00766 0.00766 -2.28753 D14 -0.20810 0.00006 0.00000 0.00802 0.00802 -0.20008 D15 1.81033 -0.00002 0.00000 0.00790 0.00790 1.81823 D16 1.97643 0.00020 0.00000 0.00736 0.00736 1.98379 D17 -2.21968 0.00017 0.00000 0.00773 0.00773 -2.21195 D18 -0.20124 0.00009 0.00000 0.00760 0.00760 -0.19364 D19 3.00028 0.00020 0.00000 -0.00448 -0.00448 2.99580 D20 -1.17147 0.00019 0.00000 -0.00478 -0.00478 -1.17626 D21 0.84989 0.00019 0.00000 -0.00475 -0.00475 0.84514 D22 -0.08697 -0.00002 0.00000 -0.00697 -0.00697 -0.09394 D23 2.02446 -0.00003 0.00000 -0.00727 -0.00726 2.01719 D24 -2.23737 -0.00002 0.00000 -0.00723 -0.00723 -2.24459 D25 1.00940 -0.00003 0.00000 -0.00711 -0.00711 1.00230 D26 3.12084 -0.00003 0.00000 -0.00741 -0.00741 3.11343 D27 -1.14099 -0.00003 0.00000 -0.00738 -0.00737 -1.14836 D28 2.91879 0.00026 0.00000 0.00746 0.00747 2.92626 D29 -1.11577 0.00024 0.00000 0.00753 0.00755 -1.10822 D30 0.77688 0.00030 0.00000 0.00602 0.00602 0.78290 D31 -1.18299 0.00009 0.00000 0.00763 0.00763 -1.17537 D32 1.06563 0.00008 0.00000 0.00770 0.00771 1.07334 D33 2.95828 0.00014 0.00000 0.00618 0.00618 2.96446 D34 0.89342 0.00003 0.00000 0.01067 0.01066 0.90408 D35 -3.14115 0.00002 0.00000 0.01074 0.01075 -3.13040 D36 -1.24849 0.00008 0.00000 0.00923 0.00921 -1.23928 D37 0.90438 0.00008 0.00000 -0.00327 -0.00327 0.90111 D38 -1.11871 0.00003 0.00000 -0.00349 -0.00350 -1.12221 D39 3.04803 0.00008 0.00000 -0.00330 -0.00331 3.04472 D40 -2.18836 -0.00002 0.00000 0.00017 0.00017 -2.18818 D41 2.07173 -0.00006 0.00000 -0.00005 -0.00005 2.07168 D42 -0.04471 -0.00002 0.00000 0.00014 0.00014 -0.04458 D43 -1.00430 0.00003 0.00000 -0.00497 -0.00496 -1.00926 D44 -3.02740 -0.00002 0.00000 -0.00519 -0.00519 -3.03258 D45 1.13934 0.00003 0.00000 -0.00500 -0.00500 1.13434 D46 -0.72590 -0.00016 0.00000 -0.00534 -0.00534 -0.73125 D47 -2.88888 -0.00017 0.00000 -0.00482 -0.00482 -2.89370 D48 1.28882 -0.00014 0.00000 -0.00506 -0.00506 1.28377 D49 2.36624 -0.00006 0.00000 -0.00882 -0.00882 2.35742 D50 0.20327 -0.00006 0.00000 -0.00830 -0.00830 0.19497 D51 -1.90222 -0.00004 0.00000 -0.00854 -0.00854 -1.91076 D52 1.31819 0.00014 0.00000 -0.00509 -0.00509 1.31310 D53 -0.84478 0.00014 0.00000 -0.00457 -0.00457 -0.84935 D54 -2.95027 0.00016 0.00000 -0.00480 -0.00481 -2.95508 D55 0.98951 0.00001 0.00000 0.00678 0.00677 0.99629 D56 -3.04687 0.00002 0.00000 0.00753 0.00752 -3.03935 D57 -0.89679 -0.00015 0.00000 0.00671 0.00671 -0.89008 D58 -1.16900 0.00013 0.00000 0.00591 0.00591 -1.16310 D59 1.07780 0.00014 0.00000 0.00666 0.00666 1.08445 D60 -3.05530 -0.00003 0.00000 0.00584 0.00584 -3.04946 D61 2.97844 0.00016 0.00000 0.00634 0.00634 2.98478 D62 -1.05794 0.00016 0.00000 0.00708 0.00709 -1.05086 D63 1.09214 0.00000 0.00000 0.00627 0.00627 1.09841 D64 -0.14108 -0.00001 0.00000 0.00857 0.00857 -0.13252 D65 2.04429 -0.00002 0.00000 0.00848 0.00848 2.05277 D66 -2.23130 -0.00003 0.00000 0.00868 0.00868 -2.22262 D67 -2.32316 -0.00003 0.00000 0.00875 0.00876 -2.31440 D68 -0.13779 -0.00004 0.00000 0.00867 0.00867 -0.12912 D69 1.86981 -0.00005 0.00000 0.00886 0.00887 1.87867 D70 1.94903 -0.00002 0.00000 0.00898 0.00898 1.95801 D71 -2.14878 -0.00003 0.00000 0.00890 0.00890 -2.13989 D72 -0.14118 -0.00004 0.00000 0.00909 0.00909 -0.13210 D73 0.03693 -0.00010 0.00000 -0.00559 -0.00560 0.03133 D74 -1.54818 0.00035 0.00000 -0.00607 -0.00607 -1.55425 D75 1.66378 0.00058 0.00000 -0.00641 -0.00641 1.65737 D76 1.61408 -0.00051 0.00000 -0.00022 -0.00022 1.61386 D77 0.02898 -0.00006 0.00000 -0.00070 -0.00070 0.02828 D78 -3.04225 0.00016 0.00000 -0.00103 -0.00103 -3.04328 D79 -1.61548 -0.00072 0.00000 0.00011 0.00011 -1.61537 D80 3.08260 -0.00027 0.00000 -0.00037 -0.00037 3.08223 D81 0.01138 -0.00005 0.00000 -0.00070 -0.00071 0.01067 D82 -1.83702 -0.00019 0.00000 -0.00215 -0.00215 -1.83917 D83 1.29278 0.00001 0.00000 -0.00211 -0.00211 1.29067 D84 3.05042 -0.00018 0.00000 0.00113 0.00113 3.05155 D85 -0.10296 0.00002 0.00000 0.00117 0.00117 -0.10179 D86 -0.01098 0.00001 0.00000 0.00086 0.00086 -0.01013 D87 3.11882 0.00022 0.00000 0.00090 0.00090 3.11972 D88 1.82159 0.00020 0.00000 -0.00453 -0.00453 1.81705 D89 -1.31927 -0.00001 0.00000 -0.00455 -0.00456 -1.32383 D90 -0.00819 0.00007 0.00000 0.00033 0.00033 -0.00785 D91 3.13414 -0.00014 0.00000 0.00031 0.00031 3.13445 D92 -3.08543 0.00027 0.00000 0.00001 0.00001 -3.08542 D93 0.05690 0.00006 0.00000 -0.00002 -0.00002 0.05689 D94 0.00116 -0.00007 0.00000 0.00021 0.00021 0.00137 D95 -3.14102 0.00010 0.00000 0.00023 0.00023 -3.14079 D96 0.00566 0.00004 0.00000 -0.00063 -0.00063 0.00503 D97 -3.12659 -0.00012 0.00000 -0.00067 -0.00066 -3.12725 Item Value Threshold Converged? Maximum Force 0.000725 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.023939 0.001800 NO RMS Displacement 0.005427 0.001200 NO Predicted change in Energy=-5.926961D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.605446 -0.804617 -0.740355 2 6 0 1.509037 -1.307940 0.049828 3 6 0 1.577564 1.371706 -0.039417 4 6 0 2.725687 0.772610 -0.671055 5 1 0 3.593903 -1.168123 -0.346255 6 1 0 2.517271 -1.132081 -1.810223 7 1 0 3.652795 0.956289 -0.060982 8 1 0 2.897746 1.168558 -1.704129 9 6 0 1.217913 -0.708971 1.325575 10 1 0 0.260991 -1.089074 1.763396 11 1 0 2.045156 -0.914447 2.059861 12 6 0 1.157291 0.875910 1.246344 13 1 0 0.130246 1.228329 1.517684 14 1 0 1.862672 1.210778 2.056315 15 1 0 1.012807 2.154127 -0.557894 16 1 0 0.879302 -2.109851 -0.351967 17 6 0 -0.681518 -0.664794 -1.349181 18 1 0 -1.141146 -1.349955 -0.637579 19 6 0 -0.678577 0.693615 -1.365329 20 1 0 -1.115617 1.396422 -0.656754 21 6 0 -0.022926 1.135035 -2.631308 22 6 0 -0.014240 -1.138688 -2.597589 23 8 0 0.368433 -0.011902 -3.353278 24 8 0 0.229695 2.213522 -3.139469 25 8 0 0.260832 -2.230121 -3.065061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442164 0.000000 3 C 2.506838 2.682007 0.000000 4 C 1.583321 2.515671 1.440857 0.000000 5 H 1.124499 2.126757 3.257377 2.150753 0.000000 6 H 1.122330 2.123029 3.207453 2.229122 1.817591 7 H 2.158536 3.120050 2.116512 1.124926 2.144289 8 H 2.215337 3.337353 2.134342 1.119652 2.790795 9 C 2.490475 1.439114 2.514312 2.907748 2.941286 10 H 3.441824 2.131158 3.322489 3.932829 3.945272 11 H 2.857832 2.117191 3.138806 3.281340 2.872693 12 C 2.977969 2.514872 1.440702 2.479305 3.556897 13 H 3.918957 3.238569 2.130692 3.425576 4.605884 14 H 3.526315 3.239598 2.121150 2.894017 3.798510 15 H 3.365109 3.549856 1.095423 2.203486 4.212386 16 H 2.198648 1.095931 3.564617 3.437955 2.873315 17 C 3.345797 2.677572 3.311535 3.759658 4.420229 18 H 3.787467 2.738204 3.893150 4.411212 4.747485 19 C 3.663346 3.285505 2.703336 3.475236 4.770604 20 H 4.324104 3.834272 2.763139 3.891652 5.371487 21 C 3.774427 3.937452 3.055402 3.395411 4.858751 22 C 3.228572 3.059057 3.921755 3.856396 4.253007 23 O 3.529871 3.815995 3.789200 3.656011 4.558803 24 O 4.528697 4.920266 3.483637 3.794636 5.527699 25 O 3.596323 3.480081 4.884820 4.563241 4.430475 6 7 8 9 10 6 H 0.000000 7 H 2.951364 0.000000 8 H 2.334300 1.820739 0.000000 9 C 3.420612 3.259491 3.940312 0.000000 10 H 4.226512 4.360757 4.906435 1.118867 0.000000 11 H 3.904845 3.253020 4.385595 1.125046 1.817039 12 C 3.901817 2.818351 3.438040 1.588018 2.220779 13 H 4.726985 3.869695 4.247670 2.230034 2.334058 14 H 4.568108 2.784287 3.900526 2.152936 2.817890 15 H 3.825036 2.941305 2.416236 3.433198 4.058566 16 H 2.401143 4.144653 4.080493 2.211621 2.428796 17 C 3.265451 4.803503 4.037115 3.280870 3.279706 18 H 3.847931 5.350990 4.877815 3.135282 2.792620 19 C 3.707363 4.531126 3.623595 3.578391 3.721517 20 H 4.574024 4.825600 4.154034 3.715867 3.732273 21 C 3.502370 4.488815 3.064492 4.538388 4.933629 22 C 2.651139 4.926505 3.821167 4.134498 4.369943 23 O 2.872860 4.750120 3.242006 4.806161 5.229932 24 O 4.265319 4.772350 3.204784 5.427168 5.911531 25 O 2.805678 5.539234 4.511815 4.744216 4.961450 11 12 13 14 15 11 H 0.000000 12 C 2.157659 0.000000 13 H 2.924436 1.119216 0.000000 14 H 2.133048 1.125056 1.814313 0.000000 15 H 4.163476 2.215849 2.438039 2.906246 0.000000 16 H 2.933449 3.398036 3.898733 4.218224 4.271034 17 C 4.372488 3.534366 3.530126 4.646297 3.382778 18 H 4.197424 3.713012 3.592930 4.778843 4.113933 19 C 4.662243 3.197575 3.041690 4.293374 2.376095 20 H 4.765563 3.009788 2.511694 4.033040 2.261432 21 C 5.521269 4.061557 4.152867 5.053220 2.531865 22 C 5.097376 4.495210 4.749644 5.540904 4.007220 23 O 5.738298 4.750477 5.032015 5.743813 3.594589 24 O 6.333492 4.678140 4.761256 5.537895 2.698392 25 O 5.583874 5.388811 5.742777 6.374494 5.106171 16 17 18 19 20 16 H 0.000000 17 C 2.349209 0.000000 18 H 2.177435 1.089532 0.000000 19 C 3.363526 1.358507 2.218055 0.000000 20 H 4.045559 2.217320 2.746563 1.089505 0.000000 21 C 4.066779 2.305857 3.376469 1.492459 2.271819 22 C 2.604687 1.492769 2.270724 2.305892 3.377374 23 O 3.697329 2.354797 3.382933 2.354978 3.384822 24 O 5.184950 3.510006 4.564758 2.506521 2.939624 25 O 2.785292 2.506495 2.938180 3.509958 4.565783 21 22 23 24 25 21 C 0.000000 22 C 2.273989 0.000000 23 O 1.410626 1.409664 0.000000 24 O 1.218679 3.404475 2.239971 0.000000 25 O 3.404840 1.218779 2.239452 4.444375 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170933 0.842301 1.398284 2 6 0 1.407200 1.342929 0.066598 3 6 0 1.392714 -1.336690 0.178837 4 6 0 1.306724 -0.732844 1.484228 5 1 0 1.946047 1.219709 2.120267 6 1 0 0.162364 1.157680 1.776370 7 1 0 2.258063 -0.900918 2.060564 8 1 0 0.452967 -1.137831 2.084814 9 6 0 2.442664 0.754452 -0.741213 10 1 0 2.422242 1.129579 -1.795124 11 1 0 3.458001 0.975798 -0.310138 12 6 0 2.366805 -0.831694 -0.754838 13 1 0 2.175969 -1.191449 -1.797337 14 1 0 3.405604 -1.151057 -0.463884 15 1 0 0.692825 -2.130057 -0.105198 16 1 0 0.763107 2.134301 -0.333325 17 6 0 -0.787501 0.663467 -1.308542 18 1 0 -0.351441 1.351422 -2.032179 19 6 0 -0.782215 -0.694939 -1.292851 20 1 0 -0.320182 -1.394617 -1.988551 21 6 0 -1.638180 -1.143020 -0.155318 22 6 0 -1.635146 1.130905 -0.172163 23 8 0 -2.137996 0.000146 0.502877 24 8 0 -1.973944 -2.224192 0.295801 25 8 0 -1.954255 2.220076 0.272020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1504645 0.7379723 0.6031427 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.0789466654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000330 -0.000223 0.001360 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.673088503231E-02 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121043 0.000202816 0.000370578 2 6 -0.000179927 -0.000140425 -0.000356666 3 6 -0.000104241 -0.000081055 0.000137324 4 6 -0.000026712 0.000144479 -0.000027145 5 1 -0.000034095 -0.000006591 0.000093017 6 1 0.000483159 -0.000072440 0.000168916 7 1 0.000069122 0.000089180 -0.000124886 8 1 0.000070007 -0.000090545 0.000167007 9 6 0.000053566 -0.000059359 0.000035417 10 1 0.000059332 -0.000037192 0.000093663 11 1 0.000078665 0.000059069 -0.000070410 12 6 0.000160880 -0.000248953 -0.000030260 13 1 -0.000005046 0.000024422 -0.000047098 14 1 -0.000035412 -0.000015476 0.000038293 15 1 -0.000242616 -0.000000525 0.000242212 16 1 -0.000055674 -0.000084060 0.000236596 17 6 -0.000286118 -0.000052301 -0.000167123 18 1 0.000257480 0.000097277 0.000276972 19 6 0.000502933 0.000171149 -0.000324336 20 1 0.000040020 0.000166496 -0.000152818 21 6 -0.000138660 -0.000231256 -0.000076927 22 6 -0.000225326 0.000013764 -0.000070195 23 8 -0.000307689 0.000144265 -0.000224362 24 8 -0.000062369 0.000161512 -0.000065815 25 8 -0.000192320 -0.000154251 -0.000121954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502933 RMS 0.000171544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000763196 RMS 0.000176919 Search for a saddle point. Step number 65 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 38 39 40 41 42 43 44 50 52 53 54 55 56 57 58 59 60 61 62 63 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00647 0.00041 0.00174 0.00199 0.00591 Eigenvalues --- 0.00897 0.01312 0.01521 0.01950 0.02184 Eigenvalues --- 0.02576 0.03020 0.03177 0.03327 0.03612 Eigenvalues --- 0.03719 0.03783 0.03977 0.04139 0.04490 Eigenvalues --- 0.04686 0.05086 0.05221 0.05616 0.05878 Eigenvalues --- 0.06166 0.06419 0.06682 0.06935 0.07438 Eigenvalues --- 0.07562 0.08483 0.08774 0.09494 0.10099 Eigenvalues --- 0.11412 0.12684 0.13154 0.14562 0.16967 Eigenvalues --- 0.17715 0.22197 0.25403 0.26485 0.28773 Eigenvalues --- 0.31457 0.31654 0.31830 0.31971 0.33136 Eigenvalues --- 0.33692 0.34679 0.35095 0.35398 0.35502 Eigenvalues --- 0.36080 0.37758 0.38411 0.38931 0.40203 Eigenvalues --- 0.43442 0.46550 0.47308 0.50912 0.59107 Eigenvalues --- 0.67004 0.98790 1.19571 1.24563 Eigenvectors required to have negative eigenvalues: R11 R7 A12 D51 D41 1 0.53453 0.48297 -0.18277 -0.17935 0.17895 D49 D40 D42 D23 D5 1 -0.16538 0.15761 0.14675 0.14232 -0.14048 RFO step: Lambda0=1.415423157D-08 Lambda=-1.26723686D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00590040 RMS(Int)= 0.00001428 Iteration 2 RMS(Cart)= 0.00001937 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72530 0.00016 0.00000 -0.00007 -0.00007 2.72522 R2 2.99204 0.00007 0.00000 0.00007 0.00008 2.99212 R3 2.12499 0.00000 0.00000 0.00001 0.00001 2.12500 R4 2.12090 -0.00018 0.00000 0.00007 0.00007 2.12097 R5 2.71953 -0.00009 0.00000 -0.00011 -0.00011 2.71942 R6 2.07101 0.00001 0.00000 0.00011 0.00011 2.07112 R7 5.05988 0.00063 0.00000 -0.00421 -0.00422 5.05566 R8 2.72283 0.00008 0.00000 -0.00011 -0.00011 2.72272 R9 2.72253 -0.00009 0.00000 -0.00020 -0.00020 2.72234 R10 2.07005 0.00001 0.00000 -0.00001 -0.00001 2.07004 R11 5.10856 0.00025 0.00000 0.00651 0.00651 5.11507 R12 2.12580 0.00000 0.00000 -0.00003 -0.00003 2.12577 R13 2.11584 -0.00018 0.00000 -0.00010 -0.00010 2.11574 R14 2.11435 0.00000 0.00000 0.00008 0.00008 2.11443 R15 2.12603 0.00000 0.00000 -0.00003 -0.00003 2.12600 R16 3.00092 -0.00025 0.00000 0.00035 0.00034 3.00126 R17 2.11501 0.00000 0.00000 -0.00007 -0.00007 2.11495 R18 2.12605 0.00000 0.00000 -0.00003 -0.00003 2.12601 R19 2.05892 0.00001 0.00000 0.00001 0.00001 2.05892 R20 2.56721 0.00030 0.00000 -0.00008 -0.00008 2.56713 R21 2.82092 0.00006 0.00000 0.00011 0.00011 2.82103 R22 2.05887 -0.00001 0.00000 -0.00001 -0.00001 2.05886 R23 2.82034 0.00001 0.00000 -0.00004 -0.00004 2.82030 R24 2.66570 -0.00005 0.00000 0.00002 0.00002 2.66571 R25 2.30297 0.00016 0.00000 -0.00003 -0.00003 2.30294 R26 2.66388 0.00012 0.00000 -0.00001 -0.00001 2.66387 R27 2.30316 0.00014 0.00000 0.00002 0.00002 2.30317 A1 1.96212 -0.00003 0.00000 0.00052 0.00051 1.96263 A2 1.94274 -0.00006 0.00000 -0.00016 -0.00015 1.94259 A3 1.93986 0.00018 0.00000 -0.00030 -0.00030 1.93956 A4 1.81308 0.00012 0.00000 -0.00019 -0.00018 1.81290 A5 1.91595 -0.00010 0.00000 -0.00011 -0.00011 1.91584 A6 1.88476 -0.00011 0.00000 0.00024 0.00024 1.88500 A7 2.08777 -0.00022 0.00000 0.00065 0.00066 2.08843 A8 2.08443 0.00037 0.00000 -0.00070 -0.00071 2.08371 A9 1.82540 0.00036 0.00000 0.00456 0.00456 1.82996 A10 2.10983 -0.00014 0.00000 0.00014 0.00014 2.10997 A11 1.76982 -0.00017 0.00000 -0.00568 -0.00568 1.76413 A12 1.06341 0.00007 0.00000 0.00281 0.00283 1.06623 A13 2.07212 -0.00019 0.00000 -0.00008 -0.00008 2.07204 A14 2.09475 0.00028 0.00000 -0.00024 -0.00025 2.09451 A15 1.92379 0.00036 0.00000 -0.00028 -0.00029 1.92351 A16 2.11509 -0.00009 0.00000 0.00016 0.00015 2.11524 A17 1.67895 -0.00007 0.00000 0.00149 0.00149 1.68044 A18 1.06642 -0.00014 0.00000 -0.00443 -0.00442 1.06200 A19 1.95289 0.00000 0.00000 -0.00024 -0.00025 1.95265 A20 1.82242 0.00007 0.00000 0.00007 0.00008 1.82250 A21 1.90029 -0.00008 0.00000 0.00001 0.00001 1.90030 A22 1.92952 -0.00007 0.00000 0.00017 0.00018 1.92969 A23 1.96048 0.00014 0.00000 0.00000 0.00000 1.96048 A24 1.89230 -0.00007 0.00000 -0.00001 -0.00001 1.89229 A25 1.95898 0.00000 0.00000 -0.00045 -0.00045 1.95853 A26 1.93245 -0.00004 0.00000 0.00040 0.00040 1.93285 A27 1.95938 0.00007 0.00000 0.00037 0.00036 1.95974 A28 1.88749 0.00001 0.00000 -0.00010 -0.00010 1.88739 A29 1.90279 -0.00004 0.00000 0.00010 0.00010 1.90289 A30 1.81616 -0.00001 0.00000 -0.00032 -0.00031 1.81585 A31 1.95719 0.00008 0.00000 -0.00005 -0.00006 1.95713 A32 1.95594 -0.00004 0.00000 0.00027 0.00027 1.95621 A33 1.93605 -0.00001 0.00000 -0.00018 -0.00018 1.93587 A34 1.91473 -0.00002 0.00000 -0.00050 -0.00050 1.91423 A35 1.81028 -0.00002 0.00000 0.00020 0.00020 1.81049 A36 1.88292 0.00001 0.00000 0.00026 0.00026 1.88318 A37 1.42308 -0.00033 0.00000 0.00054 0.00055 1.42364 A38 1.81792 -0.00004 0.00000 0.00441 0.00439 1.82231 A39 1.56580 0.00066 0.00000 -0.00649 -0.00648 1.55932 A40 2.26203 0.00004 0.00000 -0.00026 -0.00026 2.26177 A41 2.13548 0.00003 0.00000 0.00043 0.00042 2.13590 A42 1.88234 -0.00009 0.00000 -0.00008 -0.00007 1.88227 A43 1.82017 -0.00005 0.00000 -0.00426 -0.00427 1.81590 A44 1.42426 -0.00034 0.00000 0.00174 0.00175 1.42600 A45 1.54601 0.00067 0.00000 0.00249 0.00250 1.54851 A46 2.26065 0.00008 0.00000 0.00025 0.00025 2.26090 A47 1.88260 -0.00001 0.00000 0.00012 0.00012 1.88272 A48 2.13780 -0.00008 0.00000 -0.00037 -0.00038 2.13742 A49 1.89182 0.00006 0.00000 -0.00005 -0.00005 1.89178 A50 2.35535 -0.00009 0.00000 0.00000 0.00000 2.35535 A51 2.03601 0.00003 0.00000 0.00005 0.00005 2.03606 A52 1.89222 0.00004 0.00000 0.00001 0.00001 1.89223 A53 2.35456 -0.00008 0.00000 0.00004 0.00004 2.35460 A54 2.03636 0.00004 0.00000 -0.00005 -0.00005 2.03631 A55 1.87573 0.00000 0.00000 0.00001 0.00001 1.87574 D1 -0.67663 -0.00021 0.00000 -0.00076 -0.00076 -0.67739 D2 2.41387 0.00000 0.00000 0.00122 0.00122 2.41508 D3 1.28718 -0.00027 0.00000 -0.00428 -0.00429 1.28289 D4 1.34927 -0.00012 0.00000 -0.00076 -0.00076 1.34851 D5 -1.84342 0.00009 0.00000 0.00121 0.00121 -1.84221 D6 -2.97011 -0.00018 0.00000 -0.00429 -0.00429 -2.97440 D7 -2.83221 -0.00018 0.00000 -0.00077 -0.00077 -2.83298 D8 0.25828 0.00002 0.00000 0.00121 0.00121 0.25949 D9 -0.86841 -0.00025 0.00000 -0.00429 -0.00429 -0.87270 D10 -0.18508 0.00008 0.00000 0.00310 0.00310 -0.18198 D11 1.90236 0.00004 0.00000 0.00323 0.00323 1.90559 D12 -2.36251 -0.00004 0.00000 0.00326 0.00326 -2.35925 D13 -2.28753 0.00010 0.00000 0.00314 0.00313 -2.28439 D14 -0.20008 0.00006 0.00000 0.00326 0.00326 -0.19682 D15 1.81823 -0.00002 0.00000 0.00329 0.00330 1.82153 D16 1.98379 0.00022 0.00000 0.00300 0.00300 1.98678 D17 -2.21195 0.00017 0.00000 0.00313 0.00313 -2.20883 D18 -0.19364 0.00009 0.00000 0.00316 0.00316 -0.19048 D19 2.99580 0.00020 0.00000 -0.00428 -0.00429 2.99151 D20 -1.17626 0.00020 0.00000 -0.00444 -0.00444 -1.18070 D21 0.84514 0.00020 0.00000 -0.00435 -0.00435 0.84079 D22 -0.09394 -0.00002 0.00000 -0.00627 -0.00627 -0.10020 D23 2.01719 -0.00002 0.00000 -0.00643 -0.00642 2.01077 D24 -2.24459 -0.00002 0.00000 -0.00634 -0.00633 -2.25093 D25 1.00230 -0.00002 0.00000 -0.00622 -0.00622 0.99608 D26 3.11343 -0.00003 0.00000 -0.00638 -0.00637 3.10706 D27 -1.14836 -0.00003 0.00000 -0.00629 -0.00628 -1.15464 D28 2.92626 0.00025 0.00000 0.01051 0.01052 2.93678 D29 -1.10822 0.00023 0.00000 0.01041 0.01043 -1.09779 D30 0.78290 0.00031 0.00000 0.00896 0.00897 0.79187 D31 -1.17537 0.00008 0.00000 0.01059 0.01059 -1.16478 D32 1.07334 0.00006 0.00000 0.01049 0.01050 1.08384 D33 2.96446 0.00014 0.00000 0.00904 0.00904 2.97350 D34 0.90408 0.00000 0.00000 0.01350 0.01349 0.91758 D35 -3.13040 -0.00002 0.00000 0.01340 0.01340 -3.11700 D36 -1.23928 0.00006 0.00000 0.01195 0.01194 -1.22734 D37 0.90111 0.00008 0.00000 -0.00072 -0.00072 0.90039 D38 -1.12221 0.00004 0.00000 -0.00077 -0.00078 -1.12298 D39 3.04472 0.00009 0.00000 -0.00089 -0.00089 3.04383 D40 -2.18818 -0.00003 0.00000 0.00295 0.00295 -2.18523 D41 2.07168 -0.00007 0.00000 0.00290 0.00290 2.07458 D42 -0.04458 -0.00002 0.00000 0.00279 0.00278 -0.04179 D43 -1.00926 0.00002 0.00000 -0.00238 -0.00238 -1.01164 D44 -3.03258 -0.00002 0.00000 -0.00244 -0.00243 -3.03501 D45 1.13434 0.00003 0.00000 -0.00255 -0.00254 1.13180 D46 -0.73125 -0.00016 0.00000 -0.00438 -0.00438 -0.73562 D47 -2.89370 -0.00017 0.00000 -0.00388 -0.00388 -2.89758 D48 1.28377 -0.00015 0.00000 -0.00428 -0.00428 1.27949 D49 2.35742 -0.00004 0.00000 -0.00810 -0.00811 2.34931 D50 0.19497 -0.00005 0.00000 -0.00761 -0.00761 0.18736 D51 -1.91076 -0.00003 0.00000 -0.00800 -0.00800 -1.91876 D52 1.31310 0.00015 0.00000 -0.00374 -0.00376 1.30934 D53 -0.84935 0.00014 0.00000 -0.00325 -0.00326 -0.85261 D54 -2.95508 0.00016 0.00000 -0.00365 -0.00365 -2.95873 D55 0.99629 0.00000 0.00000 0.00912 0.00911 1.00540 D56 -3.03935 0.00000 0.00000 0.00968 0.00967 -3.02968 D57 -0.89008 -0.00016 0.00000 0.00860 0.00860 -0.88148 D58 -1.16310 0.00011 0.00000 0.00856 0.00855 -1.15455 D59 1.08445 0.00012 0.00000 0.00911 0.00910 1.09356 D60 -3.04946 -0.00004 0.00000 0.00803 0.00803 -3.04143 D61 2.98478 0.00014 0.00000 0.00827 0.00826 2.99304 D62 -1.05086 0.00015 0.00000 0.00882 0.00882 -1.04204 D63 1.09841 -0.00001 0.00000 0.00774 0.00774 1.10616 D64 -0.13252 -0.00001 0.00000 0.00635 0.00635 -0.12617 D65 2.05277 -0.00002 0.00000 0.00629 0.00629 2.05906 D66 -2.22262 -0.00003 0.00000 0.00647 0.00647 -2.21615 D67 -2.31440 -0.00003 0.00000 0.00660 0.00660 -2.30780 D68 -0.12912 -0.00004 0.00000 0.00654 0.00654 -0.12258 D69 1.87867 -0.00005 0.00000 0.00672 0.00672 1.88540 D70 1.95801 -0.00002 0.00000 0.00683 0.00683 1.96484 D71 -2.13989 -0.00003 0.00000 0.00677 0.00677 -2.13312 D72 -0.13210 -0.00004 0.00000 0.00695 0.00695 -0.12514 D73 0.03133 -0.00009 0.00000 -0.00837 -0.00837 0.02296 D74 -1.55425 0.00039 0.00000 -0.00721 -0.00721 -1.56146 D75 1.65737 0.00062 0.00000 -0.00707 -0.00707 1.65030 D76 1.61386 -0.00054 0.00000 -0.00406 -0.00406 1.60980 D77 0.02828 -0.00006 0.00000 -0.00290 -0.00290 0.02538 D78 -3.04328 0.00016 0.00000 -0.00276 -0.00276 -3.04604 D79 -1.61537 -0.00076 0.00000 -0.00280 -0.00281 -1.61818 D80 3.08223 -0.00029 0.00000 -0.00164 -0.00164 3.08059 D81 0.01067 -0.00006 0.00000 -0.00150 -0.00150 0.00917 D82 -1.83917 -0.00016 0.00000 -0.00099 -0.00098 -1.84015 D83 1.29067 0.00005 0.00000 -0.00055 -0.00054 1.29014 D84 3.05155 -0.00019 0.00000 0.00260 0.00260 3.05415 D85 -0.10179 0.00002 0.00000 0.00304 0.00304 -0.09875 D86 -0.01013 0.00001 0.00000 0.00150 0.00150 -0.00863 D87 3.11972 0.00022 0.00000 0.00194 0.00193 3.12165 D88 1.81705 0.00025 0.00000 -0.00262 -0.00263 1.81442 D89 -1.32383 0.00002 0.00000 -0.00226 -0.00227 -1.32610 D90 -0.00785 0.00008 0.00000 0.00103 0.00104 -0.00682 D91 3.13445 -0.00014 0.00000 0.00140 0.00140 3.13585 D92 -3.08542 0.00029 0.00000 0.00114 0.00114 -3.08428 D93 0.05689 0.00006 0.00000 0.00150 0.00150 0.05839 D94 0.00137 -0.00007 0.00000 -0.00008 -0.00008 0.00129 D95 -3.14079 0.00010 0.00000 -0.00037 -0.00037 -3.14116 D96 0.00503 0.00004 0.00000 -0.00082 -0.00082 0.00421 D97 -3.12725 -0.00012 0.00000 -0.00117 -0.00117 -3.12842 Item Value Threshold Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.025636 0.001800 NO RMS Displacement 0.005902 0.001200 NO Predicted change in Energy=-6.355167D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.608076 -0.800748 -0.742170 2 6 0 1.510469 -1.307273 0.044227 3 6 0 1.577932 1.372651 -0.036274 4 6 0 2.726466 0.776525 -0.669843 5 1 0 3.596002 -1.163697 -0.346217 6 1 0 2.522764 -1.126335 -1.812884 7 1 0 3.653796 0.960201 -0.060136 8 1 0 2.897211 1.174719 -1.702216 9 6 0 1.215165 -0.712585 1.320949 10 1 0 0.255282 -1.092337 1.752653 11 1 0 2.038321 -0.922861 2.058439 12 6 0 1.158744 0.872941 1.248208 13 1 0 0.133037 1.226533 1.522917 14 1 0 1.866616 1.202819 2.058027 15 1 0 1.010265 2.153370 -0.554130 16 1 0 0.884018 -2.110122 -0.360971 17 6 0 -0.683277 -0.660538 -1.343816 18 1 0 -1.142330 -1.341172 -0.627510 19 6 0 -0.679925 0.697710 -1.367888 20 1 0 -1.117841 1.404969 -0.664305 21 6 0 -0.022272 1.131711 -2.635367 22 6 0 -0.016091 -1.141823 -2.589510 23 8 0 0.368661 -0.019499 -3.350754 24 8 0 0.232435 2.207210 -3.148757 25 8 0 0.257239 -2.236035 -3.051495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442126 0.000000 3 C 2.506620 2.681981 0.000000 4 C 1.583363 2.516100 1.440801 0.000000 5 H 1.124504 2.126618 3.256029 2.150648 0.000000 6 H 1.122369 2.122814 3.208423 2.229106 1.817786 7 H 2.158620 3.121887 2.116576 1.124909 2.143857 8 H 2.215346 3.336675 2.134253 1.119601 2.791994 9 C 2.490870 1.439054 2.514331 2.909421 2.941314 10 H 3.441628 2.130824 3.320516 3.932923 3.945979 11 H 2.860585 2.117416 3.141522 3.287093 2.875194 12 C 2.977147 2.515276 1.440598 2.479106 3.553915 13 H 3.919987 3.240989 2.130762 3.425869 4.604235 14 H 3.522094 3.237714 2.120915 2.891772 3.790984 15 H 3.363803 3.547433 1.095419 2.203279 4.210961 16 H 2.198215 1.095989 3.566041 3.438422 2.872419 17 C 3.348826 2.675341 3.310074 3.761082 4.422736 18 H 3.790877 2.736736 3.887702 4.410671 4.749990 19 C 3.667131 3.288138 2.706780 3.478071 4.774117 20 H 4.330555 3.842693 2.768151 3.895340 5.377689 21 C 3.773237 3.934229 3.061697 3.397794 4.858087 22 C 3.227266 3.048660 3.922053 3.858342 4.252065 23 O 3.525626 3.806308 3.792914 3.657893 4.555454 24 O 4.525830 4.917327 3.492048 3.796323 5.525471 25 O 3.594366 3.466508 4.884507 4.565618 4.428970 6 7 8 9 10 6 H 0.000000 7 H 2.950422 0.000000 8 H 2.333948 1.820677 0.000000 9 C 3.420806 3.263821 3.940904 0.000000 10 H 4.225598 4.364517 4.904636 1.118907 0.000000 11 H 3.906818 3.262521 4.390907 1.125031 1.816990 12 C 3.902299 2.818627 3.437781 1.588196 2.221042 13 H 4.730153 3.869461 4.247920 2.229790 2.333427 14 H 4.565024 2.781993 3.899018 2.153241 2.820885 15 H 3.824733 2.942097 2.415869 3.430976 4.052883 16 H 2.400286 4.145968 4.079469 2.211701 2.428703 17 C 3.273483 4.804667 4.039371 3.272271 3.264271 18 H 3.858002 5.349865 4.878791 3.122402 2.771356 19 C 3.712463 4.534341 3.624254 3.579125 3.717076 20 H 4.580474 4.830254 4.153423 3.724001 3.736802 21 C 3.500351 4.491626 3.065290 4.537082 4.927286 22 C 2.655028 4.927911 3.826355 4.122126 4.350916 23 O 2.868849 4.751851 3.246137 4.798098 5.216186 24 O 4.259424 4.774968 3.203054 5.428557 5.908583 25 O 2.810373 5.540826 4.519210 4.728297 4.938409 11 12 13 14 15 11 H 0.000000 12 C 2.157554 0.000000 13 H 2.921777 1.119181 0.000000 14 H 2.132604 1.125038 1.814442 0.000000 15 H 4.164807 2.215844 2.437761 2.908650 0.000000 16 H 2.931816 3.400529 3.904647 4.218131 4.269732 17 C 4.364774 3.530324 3.527827 4.641831 3.377835 18 H 4.183999 3.703452 3.583854 4.768413 4.104983 19 C 4.664207 3.202400 3.049150 4.298477 2.374425 20 H 4.774253 3.020529 2.525960 4.044619 2.258557 21 C 5.522602 4.067421 4.162264 5.059734 2.538006 22 C 5.086451 4.490834 4.747989 5.535480 4.006804 23 O 5.732643 4.750908 5.035949 5.743940 3.599184 24 O 6.338254 4.687389 4.774531 5.548869 2.709245 25 O 5.568492 5.381997 5.738471 6.365771 5.105954 16 17 18 19 20 16 H 0.000000 17 C 2.350254 0.000000 18 H 2.183670 1.089536 0.000000 19 C 3.368044 1.358465 2.217886 0.000000 20 H 4.056516 2.217409 2.746498 1.089503 0.000000 21 C 4.062477 2.305903 3.376563 1.492437 2.271570 22 C 2.591175 1.492825 2.271035 2.305844 3.377339 23 O 3.684441 2.354847 3.383190 2.354927 3.384643 24 O 5.180315 3.510031 4.564831 2.506489 2.939275 25 O 2.765434 2.506578 2.938585 3.509939 4.565790 21 22 23 24 25 21 C 0.000000 22 C 2.274005 0.000000 23 O 1.410635 1.409659 0.000000 24 O 1.218665 3.404489 2.239999 0.000000 25 O 3.404850 1.218787 2.239421 4.444379 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171403 0.831732 1.403878 2 6 0 1.402508 1.340601 0.074453 3 6 0 1.395309 -1.339607 0.171685 4 6 0 1.309062 -0.743765 1.480669 5 1 0 1.948674 1.205752 2.125313 6 1 0 0.163708 1.143881 1.787058 7 1 0 2.260682 -0.914141 2.055830 8 1 0 0.455920 -1.153225 2.078999 9 6 0 2.436191 0.759405 -0.740770 10 1 0 2.408038 1.138139 -1.793253 11 1 0 3.453018 0.983811 -0.314858 12 6 0 2.367841 -0.827210 -0.759418 13 1 0 2.179639 -1.184061 -1.803355 14 1 0 3.407746 -1.142781 -0.468345 15 1 0 0.694369 -2.130122 -0.117644 16 1 0 0.756447 2.134483 -0.317400 17 6 0 -0.784955 0.663156 -1.308848 18 1 0 -0.344944 1.349381 -2.031741 19 6 0 -0.786762 -0.695234 -1.294605 20 1 0 -0.330264 -1.396791 -1.992059 21 6 0 -1.642311 -1.140191 -0.155562 22 6 0 -1.629192 1.133722 -0.171150 23 8 0 -2.135706 0.004832 0.504267 24 8 0 -1.981625 -2.220120 0.295839 25 8 0 -1.943618 2.224041 0.273577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1498201 0.7384714 0.6036735 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.1121804174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001364 -0.000327 0.000660 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.674027395877E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152940 0.000189994 0.000370819 2 6 -0.000173926 -0.000151323 -0.000328284 3 6 -0.000147474 -0.000116655 0.000099861 4 6 -0.000021673 0.000121012 -0.000015186 5 1 -0.000031350 -0.000009742 0.000082798 6 1 0.000498411 -0.000061144 0.000189918 7 1 0.000067853 0.000097332 -0.000125723 8 1 0.000080918 -0.000080322 0.000135950 9 6 0.000075752 -0.000044549 0.000052897 10 1 0.000067710 -0.000048933 0.000106720 11 1 0.000088151 0.000070312 -0.000076636 12 6 0.000139514 -0.000223393 -0.000031712 13 1 -0.000009399 0.000022486 -0.000053506 14 1 -0.000041842 -0.000010960 0.000041997 15 1 -0.000221289 0.000032467 0.000253913 16 1 -0.000110933 -0.000067600 0.000272614 17 6 -0.000273049 -0.000064229 -0.000224973 18 1 0.000248216 0.000069481 0.000247212 19 6 0.000501154 0.000188192 -0.000304888 20 1 0.000071431 0.000144785 -0.000111888 21 6 -0.000144029 -0.000236894 -0.000061605 22 6 -0.000245664 0.000037486 -0.000100325 23 8 -0.000321573 0.000153010 -0.000233523 24 8 -0.000058547 0.000158032 -0.000059334 25 8 -0.000191303 -0.000168845 -0.000127118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501154 RMS 0.000172384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000781249 RMS 0.000182358 Search for a saddle point. Step number 66 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 38 39 40 41 42 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00633 0.00038 0.00176 0.00206 0.00594 Eigenvalues --- 0.00887 0.01300 0.01520 0.01949 0.02176 Eigenvalues --- 0.02572 0.03017 0.03173 0.03325 0.03607 Eigenvalues --- 0.03717 0.03780 0.03967 0.04125 0.04487 Eigenvalues --- 0.04679 0.05079 0.05204 0.05607 0.05874 Eigenvalues --- 0.06162 0.06418 0.06679 0.06934 0.07434 Eigenvalues --- 0.07559 0.08449 0.08759 0.09485 0.10091 Eigenvalues --- 0.11407 0.12682 0.13143 0.14562 0.16964 Eigenvalues --- 0.17713 0.22172 0.25311 0.26481 0.28774 Eigenvalues --- 0.31451 0.31654 0.31828 0.31971 0.33130 Eigenvalues --- 0.33692 0.34676 0.35092 0.35398 0.35493 Eigenvalues --- 0.36071 0.37756 0.38384 0.38924 0.40150 Eigenvalues --- 0.43417 0.46552 0.47303 0.50784 0.59101 Eigenvalues --- 0.66920 0.96865 1.19550 1.23977 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 A12 1 0.53571 0.47426 0.18581 -0.18399 -0.18231 D49 D40 D42 D50 D23 1 -0.16993 0.16389 0.15308 -0.14475 0.13927 RFO step: Lambda0=4.767657397D-09 Lambda=-1.40327257D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00761487 RMS(Int)= 0.00002162 Iteration 2 RMS(Cart)= 0.00002897 RMS(Int)= 0.00000713 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72522 0.00020 0.00000 0.00023 0.00023 2.72545 R2 2.99212 0.00007 0.00000 -0.00024 -0.00024 2.99189 R3 2.12500 0.00000 0.00000 0.00002 0.00002 2.12502 R4 2.12097 -0.00020 0.00000 0.00001 0.00001 2.12098 R5 2.71942 -0.00008 0.00000 -0.00004 -0.00004 2.71937 R6 2.07112 0.00001 0.00000 0.00011 0.00011 2.07123 R7 5.05566 0.00068 0.00000 -0.00525 -0.00526 5.05041 R8 2.72272 0.00010 0.00000 0.00000 0.00000 2.72272 R9 2.72234 -0.00009 0.00000 0.00001 0.00001 2.72235 R10 2.07004 0.00002 0.00000 -0.00007 -0.00007 2.06997 R11 5.11507 0.00023 0.00000 0.00445 0.00445 5.11952 R12 2.12577 0.00000 0.00000 0.00002 0.00002 2.12579 R13 2.11574 -0.00014 0.00000 -0.00017 -0.00017 2.11557 R14 2.11443 0.00000 0.00000 0.00005 0.00005 2.11448 R15 2.12600 0.00000 0.00000 -0.00002 -0.00002 2.12598 R16 3.00126 -0.00025 0.00000 0.00026 0.00025 3.00151 R17 2.11495 0.00000 0.00000 -0.00008 -0.00008 2.11487 R18 2.12601 0.00000 0.00000 -0.00001 -0.00001 2.12600 R19 2.05892 0.00001 0.00000 0.00001 0.00001 2.05894 R20 2.56713 0.00032 0.00000 0.00002 0.00002 2.56715 R21 2.82103 0.00007 0.00000 0.00015 0.00015 2.82118 R22 2.05886 -0.00001 0.00000 0.00001 0.00001 2.05887 R23 2.82030 -0.00001 0.00000 -0.00016 -0.00016 2.82014 R24 2.66571 -0.00006 0.00000 0.00003 0.00003 2.66574 R25 2.30294 0.00015 0.00000 -0.00003 -0.00003 2.30291 R26 2.66387 0.00012 0.00000 -0.00003 -0.00003 2.66384 R27 2.30317 0.00016 0.00000 0.00001 0.00001 2.30319 A1 1.96263 -0.00003 0.00000 0.00055 0.00054 1.96317 A2 1.94259 -0.00006 0.00000 0.00026 0.00027 1.94286 A3 1.93956 0.00019 0.00000 -0.00058 -0.00057 1.93899 A4 1.81290 0.00012 0.00000 -0.00036 -0.00035 1.81255 A5 1.91584 -0.00011 0.00000 0.00030 0.00030 1.91614 A6 1.88500 -0.00012 0.00000 -0.00017 -0.00018 1.88482 A7 2.08843 -0.00023 0.00000 0.00062 0.00063 2.08906 A8 2.08371 0.00039 0.00000 -0.00065 -0.00067 2.08304 A9 1.82996 0.00036 0.00000 0.00407 0.00406 1.83401 A10 2.10997 -0.00015 0.00000 0.00013 0.00014 2.11011 A11 1.76413 -0.00016 0.00000 -0.00594 -0.00594 1.75819 A12 1.06623 0.00006 0.00000 0.00389 0.00390 1.07013 A13 2.07204 -0.00019 0.00000 -0.00100 -0.00100 2.07104 A14 2.09451 0.00029 0.00000 0.00034 0.00035 2.09486 A15 1.92351 0.00037 0.00000 0.00296 0.00294 1.92645 A16 2.11524 -0.00010 0.00000 0.00047 0.00045 2.11570 A17 1.68044 -0.00007 0.00000 -0.00154 -0.00154 1.67890 A18 1.06200 -0.00013 0.00000 -0.00414 -0.00413 1.05787 A19 1.95265 -0.00001 0.00000 -0.00098 -0.00099 1.95166 A20 1.82250 0.00008 0.00000 0.00028 0.00028 1.82278 A21 1.90030 -0.00007 0.00000 -0.00005 -0.00005 1.90025 A22 1.92969 -0.00008 0.00000 -0.00026 -0.00026 1.92944 A23 1.96048 0.00015 0.00000 0.00090 0.00090 1.96138 A24 1.89229 -0.00008 0.00000 0.00009 0.00009 1.89239 A25 1.95853 0.00000 0.00000 -0.00033 -0.00032 1.95821 A26 1.93285 -0.00003 0.00000 0.00031 0.00031 1.93316 A27 1.95974 0.00006 0.00000 0.00029 0.00029 1.96003 A28 1.88739 0.00001 0.00000 -0.00002 -0.00002 1.88737 A29 1.90289 -0.00004 0.00000 0.00002 0.00001 1.90290 A30 1.81585 -0.00001 0.00000 -0.00028 -0.00027 1.81558 A31 1.95713 0.00009 0.00000 -0.00028 -0.00028 1.95685 A32 1.95621 -0.00004 0.00000 0.00038 0.00038 1.95660 A33 1.93587 -0.00001 0.00000 -0.00020 -0.00020 1.93567 A34 1.91423 -0.00002 0.00000 -0.00006 -0.00007 1.91416 A35 1.81049 -0.00003 0.00000 0.00000 0.00001 1.81049 A36 1.88318 0.00001 0.00000 0.00014 0.00014 1.88332 A37 1.42364 -0.00032 0.00000 -0.00034 -0.00033 1.42331 A38 1.82231 -0.00008 0.00000 0.00329 0.00326 1.82557 A39 1.55932 0.00071 0.00000 -0.00381 -0.00380 1.55553 A40 2.26177 0.00005 0.00000 -0.00008 -0.00008 2.26170 A41 2.13590 0.00003 0.00000 0.00026 0.00026 2.13616 A42 1.88227 -0.00009 0.00000 -0.00012 -0.00012 1.88214 A43 1.81590 -0.00002 0.00000 -0.00296 -0.00299 1.81290 A44 1.42600 -0.00037 0.00000 -0.00122 -0.00121 1.42480 A45 1.54851 0.00067 0.00000 0.00508 0.00510 1.55361 A46 2.26090 0.00007 0.00000 0.00015 0.00015 2.26106 A47 1.88272 -0.00001 0.00000 0.00013 0.00012 1.88284 A48 2.13742 -0.00007 0.00000 -0.00031 -0.00031 2.13711 A49 1.89178 0.00007 0.00000 0.00000 0.00000 1.89178 A50 2.35535 -0.00010 0.00000 -0.00007 -0.00007 2.35528 A51 2.03606 0.00002 0.00000 0.00007 0.00007 2.03612 A52 1.89223 0.00003 0.00000 0.00003 0.00003 1.89226 A53 2.35460 -0.00008 0.00000 -0.00002 -0.00002 2.35458 A54 2.03631 0.00004 0.00000 0.00000 0.00000 2.03631 A55 1.87574 0.00000 0.00000 -0.00001 -0.00001 1.87573 D1 -0.67739 -0.00022 0.00000 0.00551 0.00551 -0.67188 D2 2.41508 -0.00001 0.00000 0.00774 0.00774 2.42282 D3 1.28289 -0.00027 0.00000 0.00128 0.00127 1.28415 D4 1.34851 -0.00012 0.00000 0.00558 0.00559 1.35409 D5 -1.84221 0.00008 0.00000 0.00781 0.00781 -1.83440 D6 -2.97440 -0.00017 0.00000 0.00135 0.00134 -2.97306 D7 -2.83298 -0.00019 0.00000 0.00515 0.00515 -2.82783 D8 0.25949 0.00002 0.00000 0.00738 0.00738 0.26687 D9 -0.87270 -0.00024 0.00000 0.00091 0.00091 -0.87179 D10 -0.18198 0.00009 0.00000 -0.00656 -0.00656 -0.18854 D11 1.90559 0.00004 0.00000 -0.00721 -0.00721 1.89838 D12 -2.35925 -0.00004 0.00000 -0.00699 -0.00699 -2.36624 D13 -2.28439 0.00010 0.00000 -0.00694 -0.00694 -2.29134 D14 -0.19682 0.00005 0.00000 -0.00760 -0.00760 -0.20442 D15 1.82153 -0.00003 0.00000 -0.00738 -0.00737 1.81415 D16 1.98678 0.00023 0.00000 -0.00669 -0.00669 1.98009 D17 -2.20883 0.00017 0.00000 -0.00735 -0.00735 -2.21618 D18 -0.19048 0.00009 0.00000 -0.00712 -0.00712 -0.19761 D19 2.99151 0.00021 0.00000 -0.00219 -0.00219 2.98932 D20 -1.18070 0.00021 0.00000 -0.00222 -0.00222 -1.18292 D21 0.84079 0.00021 0.00000 -0.00219 -0.00218 0.83861 D22 -0.10020 -0.00001 0.00000 -0.00443 -0.00443 -0.10464 D23 2.01077 -0.00001 0.00000 -0.00446 -0.00446 2.00631 D24 -2.25093 -0.00001 0.00000 -0.00443 -0.00442 -2.25535 D25 0.99608 -0.00002 0.00000 -0.00330 -0.00329 0.99279 D26 3.10706 -0.00003 0.00000 -0.00333 -0.00332 3.10373 D27 -1.15464 -0.00002 0.00000 -0.00330 -0.00328 -1.15792 D28 2.93678 0.00024 0.00000 0.01285 0.01286 2.94965 D29 -1.09779 0.00021 0.00000 0.01275 0.01277 -1.08502 D30 0.79187 0.00030 0.00000 0.01185 0.01186 0.80373 D31 -1.16478 0.00006 0.00000 0.01253 0.01254 -1.15224 D32 1.08384 0.00004 0.00000 0.01243 0.01245 1.09628 D33 2.97350 0.00013 0.00000 0.01153 0.01153 2.98503 D34 0.91758 -0.00003 0.00000 0.01546 0.01545 0.93303 D35 -3.11700 -0.00005 0.00000 0.01536 0.01536 -3.10164 D36 -1.22734 0.00003 0.00000 0.01446 0.01445 -1.21289 D37 0.90039 0.00008 0.00000 0.00507 0.00507 0.90546 D38 -1.12298 0.00004 0.00000 0.00549 0.00549 -1.11749 D39 3.04383 0.00009 0.00000 0.00494 0.00493 3.04877 D40 -2.18523 -0.00004 0.00000 0.00891 0.00891 -2.17632 D41 2.07458 -0.00008 0.00000 0.00933 0.00933 2.08391 D42 -0.04179 -0.00003 0.00000 0.00877 0.00877 -0.03302 D43 -1.01164 0.00002 0.00000 0.00553 0.00554 -1.00610 D44 -3.03501 -0.00002 0.00000 0.00595 0.00596 -3.02906 D45 1.13180 0.00003 0.00000 0.00540 0.00540 1.13720 D46 -0.73562 -0.00017 0.00000 -0.00169 -0.00169 -0.73731 D47 -2.89758 -0.00017 0.00000 -0.00168 -0.00168 -2.89926 D48 1.27949 -0.00015 0.00000 -0.00198 -0.00198 1.27751 D49 2.34931 -0.00003 0.00000 -0.00558 -0.00558 2.34373 D50 0.18736 -0.00004 0.00000 -0.00557 -0.00557 0.18179 D51 -1.91876 -0.00001 0.00000 -0.00587 -0.00587 -1.92463 D52 1.30934 0.00015 0.00000 0.00045 0.00043 1.30977 D53 -0.85261 0.00015 0.00000 0.00045 0.00044 -0.85217 D54 -2.95873 0.00017 0.00000 0.00015 0.00014 -2.95859 D55 1.00540 -0.00002 0.00000 0.00886 0.00885 1.01425 D56 -3.02968 -0.00002 0.00000 0.00873 0.00873 -3.02095 D57 -0.88148 -0.00017 0.00000 0.00761 0.00760 -0.87388 D58 -1.15455 0.00009 0.00000 0.00968 0.00967 -1.14488 D59 1.09356 0.00009 0.00000 0.00954 0.00954 1.10310 D60 -3.04143 -0.00006 0.00000 0.00842 0.00842 -3.03301 D61 2.99304 0.00014 0.00000 0.00730 0.00728 3.00032 D62 -1.04204 0.00014 0.00000 0.00716 0.00716 -1.03488 D63 1.10616 -0.00002 0.00000 0.00604 0.00604 1.11219 D64 -0.12617 -0.00002 0.00000 0.00003 0.00003 -0.12613 D65 2.05906 -0.00002 0.00000 0.00028 0.00028 2.05934 D66 -2.21615 -0.00003 0.00000 0.00041 0.00041 -2.21574 D67 -2.30780 -0.00004 0.00000 0.00023 0.00024 -2.30756 D68 -0.12258 -0.00004 0.00000 0.00048 0.00048 -0.12209 D69 1.88540 -0.00006 0.00000 0.00061 0.00061 1.88601 D70 1.96484 -0.00003 0.00000 0.00038 0.00039 1.96523 D71 -2.13312 -0.00004 0.00000 0.00063 0.00063 -2.13249 D72 -0.12514 -0.00005 0.00000 0.00076 0.00076 -0.12438 D73 0.02296 -0.00006 0.00000 -0.01027 -0.01028 0.01268 D74 -1.56146 0.00042 0.00000 -0.00625 -0.00624 -1.56770 D75 1.65030 0.00065 0.00000 -0.00573 -0.00573 1.64457 D76 1.60980 -0.00055 0.00000 -0.00802 -0.00802 1.60177 D77 0.02538 -0.00006 0.00000 -0.00399 -0.00399 0.02139 D78 -3.04604 0.00017 0.00000 -0.00347 -0.00348 -3.04952 D79 -1.61818 -0.00078 0.00000 -0.00722 -0.00722 -1.62540 D80 3.08059 -0.00029 0.00000 -0.00319 -0.00319 3.07740 D81 0.00917 -0.00006 0.00000 -0.00268 -0.00268 0.00649 D82 -1.84015 -0.00013 0.00000 0.00017 0.00019 -1.83996 D83 1.29014 0.00007 0.00000 0.00121 0.00123 1.29136 D84 3.05415 -0.00020 0.00000 0.00307 0.00307 3.05723 D85 -0.09875 0.00000 0.00000 0.00411 0.00411 -0.09464 D86 -0.00863 0.00002 0.00000 0.00237 0.00236 -0.00627 D87 3.12165 0.00022 0.00000 0.00341 0.00340 3.12505 D88 1.81442 0.00029 0.00000 0.00070 0.00068 1.81510 D89 -1.32610 0.00005 0.00000 0.00154 0.00152 -1.32457 D90 -0.00682 0.00009 0.00000 0.00215 0.00215 -0.00467 D91 3.13585 -0.00015 0.00000 0.00299 0.00299 3.13884 D92 -3.08428 0.00029 0.00000 0.00260 0.00260 -3.08169 D93 0.05839 0.00005 0.00000 0.00344 0.00344 0.06183 D94 0.00129 -0.00008 0.00000 -0.00063 -0.00063 0.00065 D95 -3.14116 0.00011 0.00000 -0.00129 -0.00130 3.14073 D96 0.00421 0.00004 0.00000 -0.00098 -0.00097 0.00324 D97 -3.12842 -0.00012 0.00000 -0.00180 -0.00180 -3.13022 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.025589 0.001800 NO RMS Displacement 0.007617 0.001200 NO Predicted change in Energy=-7.047595D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.610692 -0.794906 -0.746045 2 6 0 1.513158 -1.305964 0.037739 3 6 0 1.579100 1.374403 -0.033052 4 6 0 2.730981 0.781605 -0.663667 5 1 0 3.598766 -1.161172 -0.353500 6 1 0 2.524050 -1.113809 -1.818666 7 1 0 3.654604 0.960572 -0.046949 8 1 0 2.908729 1.185538 -1.692526 9 6 0 1.214240 -0.715815 1.315699 10 1 0 0.253410 -1.097816 1.743365 11 1 0 2.035437 -0.927975 2.054819 12 6 0 1.156955 0.870065 1.248656 13 1 0 0.130416 1.221904 1.522338 14 1 0 1.862880 1.197416 2.061185 15 1 0 1.009784 2.152867 -0.552408 16 1 0 0.890692 -2.110672 -0.370068 17 6 0 -0.684771 -0.656433 -1.336960 18 1 0 -1.141741 -1.331388 -0.613969 19 6 0 -0.679042 0.701628 -1.370058 20 1 0 -1.115166 1.414448 -0.670980 21 6 0 -0.022216 1.126184 -2.641063 22 6 0 -0.023243 -1.147048 -2.582129 23 8 0 0.363332 -0.030393 -3.350720 24 8 0 0.235963 2.197923 -3.160508 25 8 0 0.243754 -2.244825 -3.039358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442247 0.000000 3 C 2.505681 2.682112 0.000000 4 C 1.583238 2.516547 1.440803 0.000000 5 H 1.124514 2.126921 3.257434 2.150264 0.000000 6 H 1.122374 2.122514 3.205081 2.229224 1.817682 7 H 2.158747 3.119318 2.116403 1.124922 2.144502 8 H 2.215132 3.339014 2.134815 1.119512 2.788582 9 C 2.491409 1.439031 2.514212 2.908721 2.944577 10 H 3.441757 2.130598 3.320388 3.932478 3.948704 11 H 2.862423 2.117608 3.141400 3.285820 2.880691 12 C 2.977299 2.515611 1.440603 2.478379 3.557424 13 H 3.919802 3.241315 2.131005 3.425700 4.607306 14 H 3.522656 3.237831 2.120774 2.889864 3.795648 15 H 3.360024 3.544738 1.095380 2.203465 4.210136 16 H 2.197953 1.096050 3.568365 3.440658 2.869754 17 C 3.350885 2.672560 3.309015 3.766781 4.423871 18 H 3.792890 2.733836 3.880947 4.411937 4.750708 19 C 3.667609 3.289082 2.709136 3.483338 4.775254 20 H 4.332308 3.848507 2.769048 3.897870 5.381056 21 C 3.770130 3.930483 3.070431 3.407187 4.855559 22 C 3.229988 3.041297 3.927214 3.871169 4.252755 23 O 3.524122 3.798794 3.802428 3.672242 4.553023 24 O 4.519513 4.912966 3.501883 3.803326 5.520077 25 O 3.600548 3.458522 4.890791 4.581429 4.432182 6 7 8 9 10 6 H 0.000000 7 H 2.952997 0.000000 8 H 2.334713 1.820676 0.000000 9 C 3.420270 3.259211 3.941555 0.000000 10 H 4.224231 4.360080 4.906095 1.118935 0.000000 11 H 3.908601 3.256645 4.390008 1.125022 1.816994 12 C 3.900406 2.815144 3.437846 1.588329 2.221189 13 H 4.727298 3.866634 4.249200 2.229827 2.333469 14 H 4.564225 2.776796 3.896702 2.153354 2.821257 15 H 3.816750 2.944847 2.416937 3.429425 4.050877 16 H 2.400006 4.144412 4.084895 2.211813 2.428704 17 C 3.276852 4.807183 4.053705 3.262878 3.250140 18 H 3.864798 5.345982 4.889224 3.106960 2.749187 19 C 3.709024 4.538519 3.634592 3.578681 3.714952 20 H 4.577462 4.831782 4.157847 3.729751 3.743465 21 C 3.489609 4.502872 3.081183 4.536270 4.923957 22 C 2.659451 4.939206 3.850820 4.112225 4.334612 23 O 2.861762 4.767535 3.272177 4.792631 5.205879 24 O 4.243047 4.786689 3.213032 5.429855 5.908483 25 O 2.822948 5.555446 4.547905 4.716592 4.918350 11 12 13 14 15 11 H 0.000000 12 C 2.157447 0.000000 13 H 2.921407 1.119140 0.000000 14 H 2.132394 1.125030 1.814494 0.000000 15 H 4.164274 2.216093 2.438145 2.910588 0.000000 16 H 2.930749 3.402345 3.907081 4.218955 4.269097 17 C 4.356310 3.522436 3.516855 4.634077 3.373307 18 H 4.168889 3.687786 3.563915 4.751741 4.095471 19 C 4.664096 3.202642 3.048256 4.298907 2.372083 20 H 4.779458 3.023886 2.529662 4.047293 2.252717 21 C 5.523116 4.072585 4.167297 5.066537 2.545895 22 C 5.078134 4.487374 4.741539 5.533022 4.009532 23 O 5.729000 4.753411 5.036784 5.748467 3.607641 24 O 6.341056 4.695972 4.784642 5.560032 2.720849 25 O 5.558315 5.378060 5.730631 6.362871 5.109933 16 17 18 19 20 16 H 0.000000 17 C 2.351973 0.000000 18 H 2.190333 1.089543 0.000000 19 C 3.372400 1.358477 2.217863 0.000000 20 H 4.066999 2.217502 2.746556 1.089507 0.000000 21 C 4.058085 2.305946 3.376701 1.492354 2.271313 22 C 2.580129 1.492906 2.271272 2.305817 3.377284 23 O 3.672868 2.354925 3.383436 2.354871 3.384454 24 O 5.174864 3.510047 4.564972 2.506360 2.938900 25 O 2.749843 2.506652 2.938789 3.509943 4.565759 21 22 23 24 25 21 C 0.000000 22 C 2.273996 0.000000 23 O 1.410649 1.409641 0.000000 24 O 1.218649 3.404489 2.240044 0.000000 25 O 3.404862 1.218794 2.239409 4.444407 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170424 0.817523 1.411970 2 6 0 1.395049 1.340366 0.086732 3 6 0 1.402923 -1.340721 0.160426 4 6 0 1.322090 -0.757161 1.475279 5 1 0 1.945201 1.191928 2.135900 6 1 0 0.160566 1.117820 1.798921 7 1 0 2.279992 -0.924151 2.040954 8 1 0 0.477531 -1.178454 2.077391 9 6 0 2.427960 0.771827 -0.738294 10 1 0 2.392550 1.159713 -1.787249 11 1 0 3.445704 0.997860 -0.315468 12 6 0 2.368344 -0.815052 -0.770687 13 1 0 2.177533 -1.163640 -1.816896 14 1 0 3.411214 -1.127358 -0.486820 15 1 0 0.701271 -2.128828 -0.133563 16 1 0 0.745501 2.137035 -0.293705 17 6 0 -0.783332 0.664090 -1.306066 18 1 0 -0.339557 1.350699 -2.026299 19 6 0 -0.788799 -0.694330 -1.294891 20 1 0 -0.335199 -1.395669 -1.994461 21 6 0 -1.644511 -1.139701 -0.156243 22 6 0 -1.628478 1.134204 -0.168750 23 8 0 -2.136650 0.005074 0.504983 24 8 0 -1.984171 -2.219829 0.294379 25 8 0 -1.943221 2.224352 0.276193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1493874 0.7380600 0.6035708 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.0706877681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002458 -0.000646 -0.000528 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.675044472143E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158540 0.000186474 0.000386573 2 6 -0.000146500 -0.000131926 -0.000296744 3 6 -0.000203941 -0.000178896 0.000078244 4 6 -0.000035785 0.000092139 0.000001162 5 1 -0.000037199 -0.000010610 0.000096672 6 1 0.000500559 -0.000081031 0.000169397 7 1 0.000077340 0.000114105 -0.000141461 8 1 0.000056438 -0.000082008 0.000129435 9 6 0.000108852 -0.000065881 0.000047933 10 1 0.000074191 -0.000054763 0.000118235 11 1 0.000099292 0.000079036 -0.000084982 12 6 0.000136708 -0.000182637 -0.000041495 13 1 -0.000017241 0.000013379 -0.000069675 14 1 -0.000055424 -0.000001238 0.000049976 15 1 -0.000147950 0.000085656 0.000258706 16 1 -0.000167006 -0.000028840 0.000283768 17 6 -0.000245642 -0.000067284 -0.000295875 18 1 0.000222254 0.000056514 0.000210356 19 6 0.000481474 0.000155633 -0.000246989 20 1 0.000098508 0.000120989 -0.000072158 21 6 -0.000141691 -0.000220856 -0.000065892 22 6 -0.000252723 0.000053606 -0.000102129 23 8 -0.000322556 0.000158293 -0.000229432 24 8 -0.000070639 0.000157149 -0.000070402 25 8 -0.000169857 -0.000167003 -0.000113223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500559 RMS 0.000169494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000760826 RMS 0.000179279 Search for a saddle point. Step number 67 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 38 39 40 41 42 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00619 0.00060 0.00177 0.00206 0.00610 Eigenvalues --- 0.00877 0.01284 0.01518 0.01948 0.02168 Eigenvalues --- 0.02567 0.03015 0.03170 0.03323 0.03601 Eigenvalues --- 0.03715 0.03776 0.03953 0.04114 0.04484 Eigenvalues --- 0.04674 0.05071 0.05184 0.05598 0.05870 Eigenvalues --- 0.06157 0.06416 0.06675 0.06932 0.07429 Eigenvalues --- 0.07558 0.08407 0.08744 0.09477 0.10084 Eigenvalues --- 0.11396 0.12679 0.13126 0.14551 0.16962 Eigenvalues --- 0.17708 0.22144 0.25240 0.26476 0.28772 Eigenvalues --- 0.31446 0.31653 0.31825 0.31970 0.33126 Eigenvalues --- 0.33690 0.34673 0.35090 0.35398 0.35483 Eigenvalues --- 0.36062 0.37754 0.38364 0.38917 0.40112 Eigenvalues --- 0.43393 0.46546 0.47295 0.50676 0.59088 Eigenvalues --- 0.66836 0.95091 1.19535 1.23521 Eigenvectors required to have negative eigenvalues: R11 R7 D41 A12 D51 1 0.53251 0.47010 0.18900 -0.18407 -0.18325 D49 D40 D42 D50 D23 1 -0.16913 0.16649 0.15578 -0.14418 0.14079 RFO step: Lambda0=3.698883367D-08 Lambda=-1.88474906D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01324944 RMS(Int)= 0.00007562 Iteration 2 RMS(Cart)= 0.00009792 RMS(Int)= 0.00001730 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72545 0.00019 0.00000 0.00054 0.00055 2.72600 R2 2.99189 0.00006 0.00000 -0.00061 -0.00062 2.99127 R3 2.12502 0.00000 0.00000 0.00001 0.00001 2.12503 R4 2.12098 -0.00018 0.00000 0.00004 0.00004 2.12102 R5 2.71937 -0.00010 0.00000 -0.00010 -0.00010 2.71928 R6 2.07123 0.00001 0.00000 0.00002 0.00002 2.07125 R7 5.05041 0.00068 0.00000 0.00185 0.00185 5.05226 R8 2.72272 0.00008 0.00000 -0.00001 -0.00001 2.72271 R9 2.72235 -0.00011 0.00000 0.00024 0.00024 2.72259 R10 2.06997 0.00002 0.00000 -0.00017 -0.00017 2.06980 R11 5.11952 0.00022 0.00000 -0.00181 -0.00182 5.11771 R12 2.12579 0.00000 0.00000 0.00009 0.00009 2.12589 R13 2.11557 -0.00014 0.00000 -0.00024 -0.00024 2.11533 R14 2.11448 0.00000 0.00000 -0.00012 -0.00012 2.11437 R15 2.12598 0.00000 0.00000 0.00001 0.00001 2.12599 R16 3.00151 -0.00024 0.00000 0.00022 0.00023 3.00174 R17 2.11487 0.00000 0.00000 0.00004 0.00004 2.11490 R18 2.12600 0.00000 0.00000 -0.00005 -0.00005 2.12595 R19 2.05894 0.00001 0.00000 0.00001 0.00001 2.05894 R20 2.56715 0.00030 0.00000 -0.00002 -0.00002 2.56713 R21 2.82118 0.00007 0.00000 0.00009 0.00009 2.82127 R22 2.05887 -0.00001 0.00000 0.00004 0.00004 2.05891 R23 2.82014 0.00000 0.00000 -0.00004 -0.00004 2.82010 R24 2.66574 -0.00006 0.00000 -0.00001 -0.00001 2.66573 R25 2.30291 0.00015 0.00000 -0.00005 -0.00005 2.30286 R26 2.66384 0.00013 0.00000 -0.00002 -0.00002 2.66382 R27 2.30319 0.00016 0.00000 -0.00001 -0.00001 2.30318 A1 1.96317 -0.00003 0.00000 0.00000 -0.00008 1.96309 A2 1.94286 -0.00006 0.00000 0.00085 0.00088 1.94373 A3 1.93899 0.00018 0.00000 -0.00063 -0.00061 1.93838 A4 1.81255 0.00013 0.00000 -0.00043 -0.00040 1.81215 A5 1.91614 -0.00011 0.00000 0.00100 0.00103 1.91716 A6 1.88482 -0.00012 0.00000 -0.00079 -0.00081 1.88402 A7 2.08906 -0.00022 0.00000 -0.00046 -0.00047 2.08859 A8 2.08304 0.00038 0.00000 0.00020 0.00021 2.08325 A9 1.83401 0.00035 0.00000 0.00047 0.00046 1.83447 A10 2.11011 -0.00015 0.00000 0.00025 0.00027 2.11038 A11 1.75819 -0.00013 0.00000 -0.00179 -0.00179 1.75640 A12 1.07013 0.00004 0.00000 0.00167 0.00168 1.07182 A13 2.07104 -0.00018 0.00000 -0.00139 -0.00140 2.06964 A14 2.09486 0.00028 0.00000 0.00020 0.00021 2.09506 A15 1.92645 0.00035 0.00000 0.00615 0.00613 1.93258 A16 2.11570 -0.00009 0.00000 0.00107 0.00107 2.11677 A17 1.67890 -0.00007 0.00000 -0.00623 -0.00623 1.67267 A18 1.05787 -0.00011 0.00000 -0.00062 -0.00059 1.05728 A19 1.95166 -0.00001 0.00000 -0.00164 -0.00173 1.94993 A20 1.82278 0.00008 0.00000 0.00030 0.00032 1.82310 A21 1.90025 -0.00007 0.00000 -0.00005 -0.00002 1.90023 A22 1.92944 -0.00008 0.00000 -0.00065 -0.00063 1.92881 A23 1.96138 0.00014 0.00000 0.00143 0.00146 1.96284 A24 1.89239 -0.00007 0.00000 0.00058 0.00056 1.89295 A25 1.95821 0.00000 0.00000 0.00072 0.00074 1.95894 A26 1.93316 -0.00003 0.00000 -0.00026 -0.00025 1.93291 A27 1.96003 0.00006 0.00000 -0.00040 -0.00046 1.95956 A28 1.88737 0.00001 0.00000 0.00051 0.00050 1.88787 A29 1.90290 -0.00003 0.00000 -0.00058 -0.00056 1.90234 A30 1.81558 -0.00001 0.00000 -0.00001 0.00000 1.81559 A31 1.95685 0.00008 0.00000 -0.00052 -0.00059 1.95626 A32 1.95660 -0.00004 0.00000 -0.00018 -0.00016 1.95643 A33 1.93567 -0.00001 0.00000 0.00067 0.00068 1.93636 A34 1.91416 -0.00002 0.00000 0.00084 0.00086 1.91502 A35 1.81049 -0.00003 0.00000 -0.00059 -0.00057 1.80992 A36 1.88332 0.00001 0.00000 -0.00021 -0.00022 1.88309 A37 1.42331 -0.00031 0.00000 0.00122 0.00124 1.42455 A38 1.82557 -0.00009 0.00000 -0.00246 -0.00250 1.82307 A39 1.55553 0.00071 0.00000 0.00082 0.00083 1.55635 A40 2.26170 0.00004 0.00000 0.00016 0.00016 2.26185 A41 2.13616 0.00003 0.00000 -0.00008 -0.00008 2.13608 A42 1.88214 -0.00009 0.00000 -0.00005 -0.00005 1.88209 A43 1.81290 0.00000 0.00000 0.00275 0.00270 1.81560 A44 1.42480 -0.00038 0.00000 -0.00739 -0.00737 1.41743 A45 1.55361 0.00066 0.00000 0.00690 0.00692 1.56053 A46 2.26106 0.00007 0.00000 -0.00007 -0.00007 2.26098 A47 1.88284 -0.00001 0.00000 0.00006 0.00005 1.88289 A48 2.13711 -0.00007 0.00000 -0.00005 -0.00003 2.13708 A49 1.89178 0.00007 0.00000 0.00001 0.00001 1.89179 A50 2.35528 -0.00009 0.00000 0.00000 0.00000 2.35528 A51 2.03612 0.00002 0.00000 -0.00001 -0.00001 2.03611 A52 1.89226 0.00003 0.00000 0.00002 0.00002 1.89227 A53 2.35458 -0.00007 0.00000 -0.00012 -0.00012 2.35446 A54 2.03631 0.00004 0.00000 0.00012 0.00012 2.03643 A55 1.87573 0.00000 0.00000 0.00000 -0.00001 1.87573 D1 -0.67188 -0.00023 0.00000 0.01398 0.01398 -0.65790 D2 2.42282 -0.00003 0.00000 0.01397 0.01397 2.43678 D3 1.28415 -0.00026 0.00000 0.01182 0.01180 1.29596 D4 1.35409 -0.00013 0.00000 0.01399 0.01399 1.36808 D5 -1.83440 0.00007 0.00000 0.01399 0.01398 -1.82042 D6 -2.97306 -0.00016 0.00000 0.01183 0.01181 -2.96125 D7 -2.82783 -0.00020 0.00000 0.01314 0.01315 -2.81467 D8 0.26687 0.00000 0.00000 0.01313 0.01314 0.28001 D9 -0.87179 -0.00023 0.00000 0.01098 0.01097 -0.86082 D10 -0.18854 0.00009 0.00000 -0.02237 -0.02237 -0.21091 D11 1.89838 0.00004 0.00000 -0.02383 -0.02383 1.87455 D12 -2.36624 -0.00003 0.00000 -0.02304 -0.02303 -2.38926 D13 -2.29134 0.00011 0.00000 -0.02313 -0.02313 -2.31446 D14 -0.20442 0.00006 0.00000 -0.02458 -0.02459 -0.22900 D15 1.81415 -0.00002 0.00000 -0.02380 -0.02379 1.79037 D16 1.98009 0.00022 0.00000 -0.02244 -0.02245 1.95764 D17 -2.21618 0.00017 0.00000 -0.02389 -0.02391 -2.24008 D18 -0.19761 0.00010 0.00000 -0.02310 -0.02310 -0.22071 D19 2.98932 0.00022 0.00000 0.00669 0.00667 2.99599 D20 -1.18292 0.00021 0.00000 0.00765 0.00764 -1.17528 D21 0.83861 0.00022 0.00000 0.00721 0.00720 0.84581 D22 -0.10464 0.00000 0.00000 0.00669 0.00669 -0.09795 D23 2.00631 0.00000 0.00000 0.00765 0.00766 2.01397 D24 -2.25535 0.00000 0.00000 0.00722 0.00722 -2.24813 D25 0.99279 -0.00002 0.00000 0.00759 0.00760 1.00039 D26 3.10373 -0.00002 0.00000 0.00855 0.00857 3.11230 D27 -1.15792 -0.00002 0.00000 0.00812 0.00813 -1.14979 D28 2.94965 0.00021 0.00000 0.01340 0.01341 2.96305 D29 -1.08502 0.00018 0.00000 0.01377 0.01379 -1.07123 D30 0.80373 0.00028 0.00000 0.01377 0.01378 0.81751 D31 -1.15224 0.00005 0.00000 0.01226 0.01224 -1.14000 D32 1.09628 0.00002 0.00000 0.01264 0.01262 1.10890 D33 2.98503 0.00011 0.00000 0.01263 0.01262 2.99765 D34 0.93303 -0.00006 0.00000 0.01333 0.01333 0.94635 D35 -3.10164 -0.00009 0.00000 0.01371 0.01370 -3.08793 D36 -1.21289 0.00001 0.00000 0.01370 0.01370 -1.19919 D37 0.90546 0.00008 0.00000 0.01239 0.01237 0.91784 D38 -1.11749 0.00003 0.00000 0.01342 0.01342 -1.10407 D39 3.04877 0.00009 0.00000 0.01216 0.01214 3.06090 D40 -2.17632 -0.00006 0.00000 0.01462 0.01462 -2.16171 D41 2.08391 -0.00011 0.00000 0.01565 0.01566 2.09957 D42 -0.03302 -0.00005 0.00000 0.01439 0.01438 -0.01864 D43 -1.00610 0.00002 0.00000 0.01682 0.01683 -0.98927 D44 -3.02906 -0.00003 0.00000 0.01786 0.01788 -3.01118 D45 1.13720 0.00003 0.00000 0.01659 0.01660 1.15380 D46 -0.73731 -0.00016 0.00000 0.00893 0.00893 -0.72838 D47 -2.89926 -0.00017 0.00000 0.00836 0.00837 -2.89089 D48 1.27751 -0.00015 0.00000 0.00829 0.00829 1.28580 D49 2.34373 0.00000 0.00000 0.00664 0.00663 2.35036 D50 0.18179 -0.00001 0.00000 0.00607 0.00607 0.18785 D51 -1.92463 0.00001 0.00000 0.00600 0.00599 -1.91865 D52 1.30977 0.00015 0.00000 0.01162 0.01160 1.32137 D53 -0.85217 0.00014 0.00000 0.01104 0.01104 -0.84113 D54 -2.95859 0.00016 0.00000 0.01098 0.01096 -2.94763 D55 1.01425 -0.00003 0.00000 0.00806 0.00805 1.02230 D56 -3.02095 -0.00003 0.00000 0.00655 0.00654 -3.01441 D57 -0.87388 -0.00018 0.00000 0.00608 0.00604 -0.86784 D58 -1.14488 0.00008 0.00000 0.01055 0.01057 -1.13431 D59 1.10310 0.00007 0.00000 0.00904 0.00906 1.11216 D60 -3.03301 -0.00008 0.00000 0.00856 0.00856 -3.02445 D61 3.00032 0.00012 0.00000 0.00542 0.00543 3.00575 D62 -1.03488 0.00012 0.00000 0.00391 0.00392 -1.03096 D63 1.11219 -0.00003 0.00000 0.00343 0.00342 1.11562 D64 -0.12613 -0.00002 0.00000 -0.01780 -0.01780 -0.14393 D65 2.05934 -0.00003 0.00000 -0.01779 -0.01780 2.04154 D66 -2.21574 -0.00004 0.00000 -0.01797 -0.01797 -2.23371 D67 -2.30756 -0.00004 0.00000 -0.01802 -0.01801 -2.32557 D68 -0.12209 -0.00005 0.00000 -0.01801 -0.01801 -0.14010 D69 1.88601 -0.00006 0.00000 -0.01819 -0.01818 1.86783 D70 1.96523 -0.00004 0.00000 -0.01833 -0.01834 1.94689 D71 -2.13249 -0.00004 0.00000 -0.01832 -0.01833 -2.15082 D72 -0.12438 -0.00005 0.00000 -0.01850 -0.01851 -0.14289 D73 0.01268 -0.00005 0.00000 -0.01209 -0.01210 0.00058 D74 -1.56770 0.00044 0.00000 -0.00458 -0.00458 -1.57228 D75 1.64457 0.00067 0.00000 -0.00366 -0.00366 1.64091 D76 1.60177 -0.00053 0.00000 -0.01248 -0.01249 1.58928 D77 0.02139 -0.00005 0.00000 -0.00497 -0.00497 0.01642 D78 -3.04952 0.00018 0.00000 -0.00405 -0.00406 -3.05358 D79 -1.62540 -0.00076 0.00000 -0.01213 -0.01214 -1.63754 D80 3.07740 -0.00028 0.00000 -0.00462 -0.00461 3.07279 D81 0.00649 -0.00005 0.00000 -0.00370 -0.00370 0.00279 D82 -1.83996 -0.00012 0.00000 0.00527 0.00531 -1.83465 D83 1.29136 0.00007 0.00000 0.00697 0.00700 1.29836 D84 3.05723 -0.00020 0.00000 0.00328 0.00328 3.06051 D85 -0.09464 -0.00001 0.00000 0.00498 0.00497 -0.08966 D86 -0.00627 0.00000 0.00000 0.00295 0.00295 -0.00333 D87 3.12505 0.00020 0.00000 0.00465 0.00464 3.12968 D88 1.81510 0.00029 0.00000 0.00845 0.00842 1.82352 D89 -1.32457 0.00006 0.00000 0.00989 0.00986 -1.31471 D90 -0.00467 0.00008 0.00000 0.00329 0.00330 -0.00137 D91 3.13884 -0.00016 0.00000 0.00473 0.00474 -3.13960 D92 -3.08169 0.00028 0.00000 0.00413 0.00413 -3.07756 D93 0.06183 0.00004 0.00000 0.00557 0.00558 0.06740 D94 0.00065 -0.00007 0.00000 -0.00138 -0.00139 -0.00074 D95 3.14073 0.00011 0.00000 -0.00252 -0.00254 3.13819 D96 0.00324 0.00005 0.00000 -0.00084 -0.00083 0.00241 D97 -3.13022 -0.00011 0.00000 -0.00218 -0.00217 -3.13238 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.057166 0.001800 NO RMS Displacement 0.013252 0.001200 NO Predicted change in Energy=-9.571220D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611389 -0.786847 -0.753314 2 6 0 1.517590 -1.303958 0.032250 3 6 0 1.580227 1.377051 -0.029459 4 6 0 2.738929 0.787571 -0.650601 5 1 0 3.601377 -1.162002 -0.374202 6 1 0 2.514924 -1.091936 -1.829134 7 1 0 3.653559 0.954509 -0.017240 8 1 0 2.934405 1.202431 -1.671730 9 6 0 1.220822 -0.718058 1.312607 10 1 0 0.266188 -1.108784 1.746065 11 1 0 2.048846 -0.922870 2.046172 12 6 0 1.148100 0.867368 1.246940 13 1 0 0.115137 1.209237 1.508909 14 1 0 1.841046 1.200143 2.068352 15 1 0 1.013420 2.154517 -0.552852 16 1 0 0.896555 -2.109598 -0.375927 17 6 0 -0.688194 -0.653370 -1.331231 18 1 0 -1.144085 -1.321331 -0.601091 19 6 0 -0.673543 0.704407 -1.371949 20 1 0 -1.103053 1.423957 -0.675647 21 6 0 -0.018549 1.117538 -2.647632 22 6 0 -0.039117 -1.155295 -2.578500 23 8 0 0.352814 -0.045505 -3.354268 24 8 0 0.248474 2.184642 -3.172060 25 8 0 0.213503 -2.257479 -3.033280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442536 0.000000 3 C 2.503939 2.682450 0.000000 4 C 1.582911 2.516436 1.440796 0.000000 5 H 1.124520 2.127798 3.263539 2.149663 0.000000 6 H 1.122397 2.122353 3.195056 2.229723 1.817173 7 H 2.158759 3.108937 2.115985 1.124972 2.147036 8 H 2.214736 3.345579 2.135730 1.119385 2.778305 9 C 2.491272 1.438980 2.513920 2.902715 2.951178 10 H 3.442457 2.131024 3.325442 3.931237 3.952449 11 H 2.858684 2.117390 3.133286 3.267171 2.885437 12 C 2.979707 2.515283 1.440731 2.477452 3.572815 13 H 3.915773 3.234740 2.131015 3.424262 4.617657 14 H 3.536008 3.243587 2.121352 2.892943 3.826822 15 H 3.353403 3.543668 1.095292 2.203515 4.210551 16 H 2.198351 1.096060 3.569898 3.444326 2.866008 17 C 3.352470 2.673542 3.311036 3.779516 4.424368 18 H 3.796370 2.736043 3.876842 4.419018 4.753554 19 C 3.660235 3.287304 2.708175 3.488871 4.770107 20 H 4.323282 3.848429 2.760390 3.894411 5.376776 21 C 3.759215 3.924937 3.078679 3.420628 4.844446 22 C 3.239173 3.043263 3.941150 3.899880 4.255840 23 O 3.523593 3.795906 3.818974 3.700996 4.547584 24 O 4.501493 4.903936 3.507380 3.809452 5.501817 25 O 3.620893 3.465158 4.909245 4.618145 4.443924 6 7 8 9 10 6 H 0.000000 7 H 2.960978 0.000000 8 H 2.337704 1.820984 0.000000 9 C 3.418336 3.237929 3.940928 0.000000 10 H 4.223642 4.340589 4.913494 1.118874 0.000000 11 H 3.906893 3.218280 4.373090 1.125028 1.817277 12 C 3.894780 2.807680 3.438283 1.588450 2.220827 13 H 4.711359 3.861923 4.250268 2.230592 2.335013 14 H 4.571448 2.774029 3.896621 2.152980 2.813395 15 H 3.797745 2.949107 2.418375 3.431420 4.061098 16 H 2.401368 4.137449 4.098961 2.211940 2.429371 17 C 3.271118 4.812761 4.084503 3.261657 3.253920 18 H 3.866401 5.342070 4.914237 3.101446 2.746487 19 C 3.688114 4.541101 3.654474 3.580345 3.727301 20 H 4.555217 4.824856 4.164411 3.733869 3.762219 21 C 3.459797 4.519946 3.111194 4.537504 4.933778 22 C 2.662459 4.964593 3.901658 4.113312 4.335578 23 O 2.845306 4.799031 3.324589 4.794318 5.210707 24 O 4.204308 4.802157 3.229543 5.429859 5.919031 25 O 2.846927 5.589933 4.607397 4.719242 4.915731 11 12 13 14 15 11 H 0.000000 12 C 2.157560 0.000000 13 H 2.928099 1.119159 0.000000 14 H 2.133274 1.125002 1.814338 0.000000 15 H 4.159007 2.216788 2.439534 2.909726 0.000000 16 H 2.933029 3.399897 3.895881 4.221487 4.269384 17 C 4.355556 3.511636 3.490135 4.624903 3.374255 18 H 4.166723 3.668751 3.527253 4.732311 4.091293 19 C 4.662937 3.194295 3.029226 4.290057 2.370566 20 H 4.780205 3.012279 2.510453 4.030799 2.242377 21 C 5.519889 4.073248 4.159701 5.070051 2.555071 22 C 5.079488 4.487164 4.724586 5.538622 4.020689 23 O 5.728092 4.757829 5.028057 5.759451 3.622765 24 O 6.334659 4.698096 4.783373 5.564840 2.728791 25 O 5.563317 5.381303 5.714829 6.374221 5.124266 16 17 18 19 20 16 H 0.000000 17 C 2.354705 0.000000 18 H 2.199153 1.089546 0.000000 19 C 3.372817 1.358467 2.217937 0.000000 20 H 4.071152 2.217473 2.746607 1.089527 0.000000 21 C 4.051231 2.305961 3.376869 1.492334 2.271291 22 C 2.576336 1.492954 2.271270 2.305808 3.377180 23 O 3.664239 2.354969 3.383551 2.354859 3.384358 24 O 5.165159 3.510031 4.565189 2.506314 2.938936 25 O 2.747718 2.506630 2.938530 3.509934 4.565602 21 22 23 24 25 21 C 0.000000 22 C 2.273977 0.000000 23 O 1.410644 1.409630 0.000000 24 O 1.218621 3.404438 2.240009 0.000000 25 O 3.404896 1.218791 2.239479 4.444426 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.163494 0.798114 1.423781 2 6 0 1.383293 1.345092 0.107189 3 6 0 1.419143 -1.336908 0.140800 4 6 0 1.349083 -0.773341 1.464952 5 1 0 1.925911 1.178123 2.157850 6 1 0 0.145611 1.071818 1.809495 7 1 0 2.320673 -0.927178 2.010763 8 1 0 0.524504 -1.219465 2.076562 9 6 0 2.421248 0.799223 -0.726682 10 1 0 2.387489 1.208579 -1.767436 11 1 0 3.436537 1.020474 -0.295495 12 6 0 2.368498 -0.786966 -0.793006 13 1 0 2.163846 -1.114457 -1.843427 14 1 0 3.417082 -1.099609 -0.531557 15 1 0 0.720277 -2.125965 -0.156926 16 1 0 0.726702 2.142168 -0.260107 17 6 0 -0.786994 0.668247 -1.299780 18 1 0 -0.343606 1.360371 -2.014961 19 6 0 -0.784777 -0.690206 -1.294025 20 1 0 -0.327170 -1.386124 -1.996422 21 6 0 -1.638986 -1.145015 -0.158007 22 6 0 -1.640103 1.128953 -0.164498 23 8 0 -2.141777 -0.005748 0.504706 24 8 0 -1.969635 -2.228826 0.290389 25 8 0 -1.966245 2.215588 0.280820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1495841 0.7363400 0.6024907 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.9310591486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004600 -0.000844 -0.003237 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.676274382022E-02 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111599 0.000148385 0.000332896 2 6 -0.000099973 -0.000109193 -0.000241226 3 6 -0.000210707 -0.000205170 0.000084303 4 6 0.000002356 0.000067116 0.000045310 5 1 -0.000049498 0.000003001 0.000139140 6 1 0.000481282 -0.000115983 0.000134352 7 1 0.000105746 0.000138655 -0.000183284 8 1 0.000028909 -0.000119672 0.000138794 9 6 0.000122648 -0.000112722 0.000035353 10 1 0.000073131 -0.000054974 0.000109088 11 1 0.000094424 0.000079974 -0.000081498 12 6 0.000120708 -0.000148015 -0.000060653 13 1 -0.000016095 0.000012777 -0.000064788 14 1 -0.000052305 0.000000516 0.000044797 15 1 -0.000110490 0.000131249 0.000267223 16 1 -0.000212595 0.000039845 0.000237227 17 6 -0.000224708 -0.000069341 -0.000331206 18 1 0.000214558 0.000047477 0.000183399 19 6 0.000410316 0.000138112 -0.000229354 20 1 0.000105015 0.000106830 -0.000052291 21 6 -0.000146875 -0.000198522 -0.000057141 22 6 -0.000215329 0.000038675 -0.000070508 23 8 -0.000293661 0.000126355 -0.000212446 24 8 -0.000117216 0.000181053 -0.000094839 25 8 -0.000121240 -0.000126428 -0.000072650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481282 RMS 0.000159232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000682264 RMS 0.000165798 Search for a saddle point. Step number 68 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 38 39 40 41 42 43 44 45 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00611 0.00072 0.00180 0.00215 0.00599 Eigenvalues --- 0.00880 0.01268 0.01514 0.01947 0.02160 Eigenvalues --- 0.02564 0.03013 0.03168 0.03321 0.03594 Eigenvalues --- 0.03713 0.03773 0.03942 0.04107 0.04479 Eigenvalues --- 0.04670 0.05064 0.05167 0.05591 0.05862 Eigenvalues --- 0.06153 0.06415 0.06671 0.06929 0.07424 Eigenvalues --- 0.07556 0.08363 0.08726 0.09468 0.10076 Eigenvalues --- 0.11379 0.12673 0.13107 0.14523 0.16958 Eigenvalues --- 0.17703 0.22106 0.25166 0.26468 0.28766 Eigenvalues --- 0.31438 0.31652 0.31821 0.31970 0.33121 Eigenvalues --- 0.33687 0.34667 0.35086 0.35397 0.35473 Eigenvalues --- 0.36052 0.37753 0.38343 0.38910 0.40077 Eigenvalues --- 0.43369 0.46524 0.47282 0.50549 0.59064 Eigenvalues --- 0.66746 0.93537 1.19521 1.23167 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 A12 1 0.53354 0.46279 0.19240 -0.18844 -0.18338 D49 D40 D42 D50 A18 1 -0.17427 0.16968 0.15888 -0.14935 -0.13782 RFO step: Lambda0=8.390764708D-08 Lambda=-9.50043617D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00614156 RMS(Int)= 0.00001815 Iteration 2 RMS(Cart)= 0.00002270 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72600 0.00012 0.00000 0.00018 0.00018 2.72618 R2 2.99127 0.00005 0.00000 -0.00021 -0.00021 2.99106 R3 2.12503 0.00000 0.00000 0.00000 0.00000 2.12503 R4 2.12102 -0.00014 0.00000 0.00001 0.00001 2.12103 R5 2.71928 -0.00012 0.00000 -0.00023 -0.00023 2.71905 R6 2.07125 0.00000 0.00000 -0.00005 -0.00005 2.07120 R7 5.05226 0.00059 0.00000 0.00524 0.00524 5.05750 R8 2.72271 0.00013 0.00000 -0.00007 -0.00007 2.72264 R9 2.72259 -0.00012 0.00000 -0.00010 -0.00011 2.72248 R10 2.06980 0.00002 0.00000 0.00001 0.00001 2.06981 R11 5.11771 0.00026 0.00000 -0.00024 -0.00024 5.11746 R12 2.12589 0.00000 0.00000 0.00001 0.00001 2.12590 R13 2.11533 -0.00017 0.00000 0.00001 0.00001 2.11534 R14 2.11437 0.00000 0.00000 -0.00014 -0.00014 2.11423 R15 2.12599 0.00000 0.00000 -0.00001 -0.00001 2.12598 R16 3.00174 -0.00020 0.00000 0.00055 0.00055 3.00229 R17 2.11490 0.00000 0.00000 0.00007 0.00007 2.11498 R18 2.12595 0.00000 0.00000 -0.00009 -0.00009 2.12586 R19 2.05894 0.00000 0.00000 0.00000 0.00000 2.05895 R20 2.56713 0.00027 0.00000 -0.00016 -0.00016 2.56697 R21 2.82127 0.00004 0.00000 0.00005 0.00005 2.82132 R22 2.05891 0.00000 0.00000 0.00005 0.00005 2.05896 R23 2.82010 0.00000 0.00000 0.00002 0.00003 2.82013 R24 2.66573 -0.00004 0.00000 -0.00001 0.00000 2.66573 R25 2.30286 0.00017 0.00000 -0.00006 -0.00006 2.30280 R26 2.66382 0.00012 0.00000 0.00004 0.00004 2.66385 R27 2.30318 0.00012 0.00000 -0.00004 -0.00004 2.30314 A1 1.96309 -0.00003 0.00000 -0.00031 -0.00033 1.96276 A2 1.94373 -0.00007 0.00000 0.00033 0.00034 1.94407 A3 1.93838 0.00016 0.00000 -0.00008 -0.00007 1.93831 A4 1.81215 0.00012 0.00000 -0.00023 -0.00022 1.81193 A5 1.91716 -0.00009 0.00000 0.00053 0.00054 1.91770 A6 1.88402 -0.00010 0.00000 -0.00025 -0.00025 1.88376 A7 2.08859 -0.00019 0.00000 -0.00062 -0.00062 2.08796 A8 2.08325 0.00034 0.00000 0.00013 0.00013 2.08338 A9 1.83447 0.00032 0.00000 -0.00082 -0.00082 1.83365 A10 2.11038 -0.00014 0.00000 0.00047 0.00047 2.11085 A11 1.75640 -0.00011 0.00000 0.00117 0.00117 1.75757 A12 1.07182 0.00000 0.00000 -0.00053 -0.00053 1.07128 A13 2.06964 -0.00018 0.00000 0.00009 0.00008 2.06972 A14 2.09506 0.00027 0.00000 -0.00053 -0.00052 2.09454 A15 1.93258 0.00032 0.00000 0.00278 0.00278 1.93536 A16 2.11677 -0.00009 0.00000 0.00035 0.00036 2.11713 A17 1.67267 -0.00005 0.00000 -0.00360 -0.00361 1.66906 A18 1.05728 -0.00009 0.00000 -0.00008 -0.00007 1.05721 A19 1.94993 -0.00002 0.00000 -0.00075 -0.00077 1.94916 A20 1.82310 0.00008 0.00000 0.00008 0.00009 1.82319 A21 1.90023 -0.00007 0.00000 0.00008 0.00009 1.90032 A22 1.92881 -0.00006 0.00000 -0.00005 -0.00004 1.92876 A23 1.96284 0.00014 0.00000 0.00034 0.00035 1.96318 A24 1.89295 -0.00008 0.00000 0.00030 0.00030 1.89325 A25 1.95894 0.00001 0.00000 0.00084 0.00085 1.95979 A26 1.93291 -0.00003 0.00000 -0.00019 -0.00018 1.93273 A27 1.95956 0.00004 0.00000 -0.00066 -0.00068 1.95888 A28 1.88787 0.00001 0.00000 0.00044 0.00044 1.88831 A29 1.90234 -0.00004 0.00000 -0.00042 -0.00041 1.90193 A30 1.81559 0.00000 0.00000 -0.00006 -0.00005 1.81554 A31 1.95626 0.00008 0.00000 -0.00039 -0.00042 1.95584 A32 1.95643 -0.00004 0.00000 -0.00040 -0.00039 1.95604 A33 1.93636 0.00000 0.00000 0.00088 0.00089 1.93724 A34 1.91502 -0.00001 0.00000 0.00049 0.00050 1.91552 A35 1.80992 -0.00003 0.00000 -0.00045 -0.00044 1.80948 A36 1.88309 0.00001 0.00000 -0.00012 -0.00012 1.88297 A37 1.42455 -0.00032 0.00000 -0.00003 -0.00003 1.42452 A38 1.82307 -0.00005 0.00000 -0.00248 -0.00249 1.82058 A39 1.55635 0.00063 0.00000 0.00224 0.00224 1.55860 A40 2.26185 0.00003 0.00000 0.00001 0.00000 2.26186 A41 2.13608 0.00003 0.00000 0.00001 0.00001 2.13609 A42 1.88209 -0.00007 0.00000 0.00002 0.00003 1.88212 A43 1.81560 -0.00004 0.00000 0.00224 0.00223 1.81783 A44 1.41743 -0.00032 0.00000 -0.00432 -0.00432 1.41311 A45 1.56053 0.00064 0.00000 0.00281 0.00281 1.56334 A46 2.26098 0.00006 0.00000 -0.00017 -0.00017 2.26081 A47 1.88289 -0.00001 0.00000 0.00005 0.00005 1.88294 A48 2.13708 -0.00007 0.00000 0.00012 0.00012 2.13721 A49 1.89179 0.00005 0.00000 -0.00005 -0.00005 1.89174 A50 2.35528 -0.00010 0.00000 0.00000 0.00000 2.35528 A51 2.03611 0.00004 0.00000 0.00005 0.00005 2.03616 A52 1.89227 0.00003 0.00000 -0.00005 -0.00005 1.89222 A53 2.35446 -0.00007 0.00000 -0.00005 -0.00005 2.35441 A54 2.03643 0.00004 0.00000 0.00010 0.00010 2.03653 A55 1.87573 0.00000 0.00000 0.00003 0.00003 1.87575 D1 -0.65790 -0.00022 0.00000 0.00551 0.00551 -0.65239 D2 2.43678 -0.00005 0.00000 0.00507 0.00507 2.44185 D3 1.29596 -0.00023 0.00000 0.00608 0.00608 1.30203 D4 1.36808 -0.00014 0.00000 0.00525 0.00525 1.37333 D5 -1.82042 0.00004 0.00000 0.00480 0.00480 -1.81562 D6 -2.96125 -0.00014 0.00000 0.00582 0.00581 -2.95543 D7 -2.81467 -0.00021 0.00000 0.00510 0.00510 -2.80957 D8 0.28001 -0.00003 0.00000 0.00466 0.00466 0.28467 D9 -0.86082 -0.00021 0.00000 0.00567 0.00567 -0.85515 D10 -0.21091 0.00008 0.00000 -0.01027 -0.01027 -0.22118 D11 1.87455 0.00006 0.00000 -0.01067 -0.01067 1.86388 D12 -2.38926 -0.00003 0.00000 -0.01025 -0.01024 -2.39951 D13 -2.31446 0.00011 0.00000 -0.01037 -0.01037 -2.32483 D14 -0.22900 0.00009 0.00000 -0.01077 -0.01077 -0.23977 D15 1.79037 0.00000 0.00000 -0.01035 -0.01034 1.78002 D16 1.95764 0.00021 0.00000 -0.01020 -0.01020 1.94744 D17 -2.24008 0.00018 0.00000 -0.01060 -0.01060 -2.25068 D18 -0.22071 0.00009 0.00000 -0.01018 -0.01018 -0.23089 D19 2.99599 0.00021 0.00000 0.00570 0.00569 3.00168 D20 -1.17528 0.00021 0.00000 0.00671 0.00671 -1.16857 D21 0.84581 0.00022 0.00000 0.00612 0.00611 0.85192 D22 -0.09795 0.00002 0.00000 0.00616 0.00616 -0.09179 D23 2.01397 0.00002 0.00000 0.00717 0.00717 2.02114 D24 -2.24813 0.00003 0.00000 0.00657 0.00657 -2.24155 D25 1.00039 -0.00002 0.00000 0.00617 0.00616 1.00655 D26 3.11230 -0.00003 0.00000 0.00718 0.00718 3.11948 D27 -1.14979 -0.00002 0.00000 0.00658 0.00658 -1.14321 D28 2.96305 0.00018 0.00000 0.00362 0.00363 2.96668 D29 -1.07123 0.00014 0.00000 0.00358 0.00358 -1.06765 D30 0.81751 0.00023 0.00000 0.00403 0.00403 0.82154 D31 -1.14000 0.00005 0.00000 0.00314 0.00313 -1.13687 D32 1.10890 0.00002 0.00000 0.00309 0.00308 1.11199 D33 2.99765 0.00010 0.00000 0.00354 0.00353 3.00118 D34 0.94635 -0.00006 0.00000 0.00311 0.00311 0.94946 D35 -3.08793 -0.00009 0.00000 0.00306 0.00306 -3.08487 D36 -1.19919 0.00000 0.00000 0.00351 0.00351 -1.19568 D37 0.91784 0.00007 0.00000 0.00480 0.00480 0.92264 D38 -1.10407 0.00001 0.00000 0.00519 0.00519 -1.09889 D39 3.06090 0.00006 0.00000 0.00460 0.00460 3.06550 D40 -2.16171 -0.00007 0.00000 0.00628 0.00628 -2.15542 D41 2.09957 -0.00013 0.00000 0.00667 0.00667 2.10624 D42 -0.01864 -0.00008 0.00000 0.00608 0.00608 -0.01256 D43 -0.98927 0.00002 0.00000 0.00740 0.00741 -0.98186 D44 -3.01118 -0.00004 0.00000 0.00779 0.00779 -3.00338 D45 1.15380 0.00001 0.00000 0.00720 0.00721 1.16101 D46 -0.72838 -0.00015 0.00000 0.00690 0.00690 -0.72149 D47 -2.89089 -0.00015 0.00000 0.00685 0.00685 -2.88403 D48 1.28580 -0.00013 0.00000 0.00665 0.00665 1.29245 D49 2.35036 0.00001 0.00000 0.00536 0.00536 2.35572 D50 0.18785 0.00000 0.00000 0.00532 0.00532 0.19317 D51 -1.91865 0.00002 0.00000 0.00512 0.00512 -1.91353 D52 1.32137 0.00013 0.00000 0.00788 0.00788 1.32925 D53 -0.84113 0.00012 0.00000 0.00783 0.00784 -0.83329 D54 -2.94763 0.00014 0.00000 0.00764 0.00764 -2.93999 D55 1.02230 -0.00004 0.00000 0.00174 0.00174 1.02403 D56 -3.01441 -0.00005 0.00000 0.00072 0.00071 -3.01370 D57 -0.86784 -0.00020 0.00000 0.00079 0.00078 -0.86705 D58 -1.13431 0.00007 0.00000 0.00248 0.00249 -1.13182 D59 1.11216 0.00007 0.00000 0.00146 0.00147 1.11363 D60 -3.02445 -0.00009 0.00000 0.00153 0.00154 -3.02291 D61 3.00575 0.00011 0.00000 -0.00014 -0.00013 3.00562 D62 -1.03096 0.00011 0.00000 -0.00115 -0.00115 -1.03212 D63 1.11562 -0.00004 0.00000 -0.00108 -0.00109 1.11453 D64 -0.14393 -0.00002 0.00000 -0.01173 -0.01173 -0.15566 D65 2.04154 -0.00003 0.00000 -0.01216 -0.01217 2.02938 D66 -2.23371 -0.00004 0.00000 -0.01231 -0.01231 -2.24602 D67 -2.32557 -0.00003 0.00000 -0.01204 -0.01204 -2.33761 D68 -0.14010 -0.00004 0.00000 -0.01247 -0.01247 -0.15257 D69 1.86783 -0.00005 0.00000 -0.01262 -0.01262 1.85522 D70 1.94689 -0.00003 0.00000 -0.01233 -0.01233 1.93456 D71 -2.15082 -0.00004 0.00000 -0.01276 -0.01277 -2.16359 D72 -0.14289 -0.00005 0.00000 -0.01291 -0.01291 -0.15580 D73 0.00058 -0.00004 0.00000 -0.00345 -0.00345 -0.00287 D74 -1.57228 0.00041 0.00000 0.00045 0.00045 -1.57182 D75 1.64091 0.00064 0.00000 0.00038 0.00038 1.64129 D76 1.58928 -0.00050 0.00000 -0.00555 -0.00555 1.58372 D77 0.01642 -0.00005 0.00000 -0.00165 -0.00165 0.01477 D78 -3.05358 0.00018 0.00000 -0.00172 -0.00172 -3.05530 D79 -1.63754 -0.00068 0.00000 -0.00505 -0.00505 -1.64259 D80 3.07279 -0.00024 0.00000 -0.00115 -0.00115 3.07164 D81 0.00279 0.00000 0.00000 -0.00122 -0.00122 0.00157 D82 -1.83465 -0.00018 0.00000 0.00296 0.00297 -1.83169 D83 1.29836 0.00001 0.00000 0.00355 0.00356 1.30192 D84 3.06051 -0.00020 0.00000 0.00155 0.00155 3.06206 D85 -0.08966 -0.00001 0.00000 0.00214 0.00214 -0.08752 D86 -0.00333 -0.00003 0.00000 0.00109 0.00109 -0.00224 D87 3.12968 0.00016 0.00000 0.00168 0.00168 3.13136 D88 1.82352 0.00020 0.00000 0.00426 0.00426 1.82777 D89 -1.31471 -0.00001 0.00000 0.00471 0.00470 -1.31001 D90 -0.00137 0.00004 0.00000 0.00097 0.00097 -0.00041 D91 -3.13960 -0.00017 0.00000 0.00142 0.00142 -3.13818 D92 -3.07756 0.00024 0.00000 0.00092 0.00092 -3.07664 D93 0.06740 0.00003 0.00000 0.00136 0.00137 0.06877 D94 -0.00074 -0.00006 0.00000 -0.00027 -0.00027 -0.00100 D95 3.13819 0.00011 0.00000 -0.00062 -0.00062 3.13757 D96 0.00241 0.00005 0.00000 -0.00046 -0.00046 0.00194 D97 -3.13238 -0.00010 0.00000 -0.00093 -0.00093 -3.13331 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.027098 0.001800 NO RMS Displacement 0.006143 0.001200 NO Predicted change in Energy=-4.732753D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611675 -0.784467 -0.755460 2 6 0 1.519682 -1.303307 0.031649 3 6 0 1.581214 1.377698 -0.028122 4 6 0 2.742721 0.789004 -0.644664 5 1 0 3.602470 -1.163392 -0.382253 6 1 0 2.510538 -1.084076 -1.832397 7 1 0 3.653463 0.950664 -0.004360 8 1 0 2.945800 1.208136 -1.662563 9 6 0 1.225569 -0.718490 1.312978 10 1 0 0.275310 -1.113734 1.751733 11 1 0 2.058662 -0.917526 2.042371 12 6 0 1.143317 0.866695 1.245718 13 1 0 0.106421 1.202737 1.499739 14 1 0 1.827989 1.203854 2.072198 15 1 0 1.016248 2.154663 -0.554251 16 1 0 0.898179 -2.108678 -0.376270 17 6 0 -0.690149 -0.652591 -1.330658 18 1 0 -1.145440 -1.318341 -0.598128 19 6 0 -0.671126 0.705005 -1.372726 20 1 0 -1.096801 1.426513 -0.676054 21 6 0 -0.017515 1.114826 -2.650200 22 6 0 -0.046932 -1.157901 -2.579626 23 8 0 0.347361 -0.050111 -3.357090 24 8 0 0.252945 2.180541 -3.175616 25 8 0 0.199163 -2.261387 -3.034772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442631 0.000000 3 C 2.503163 2.682377 0.000000 4 C 1.582801 2.516145 1.440759 0.000000 5 H 1.124518 2.128121 3.266194 2.149390 0.000000 6 H 1.122403 2.122386 3.190514 2.230033 1.817010 7 H 2.158738 3.103981 2.115925 1.124977 2.148170 8 H 2.214710 3.348360 2.135942 1.119389 2.773906 9 C 2.490799 1.438860 2.513768 2.899422 2.953203 10 H 3.442824 2.131453 3.328738 3.930807 3.953019 11 H 2.855064 2.117152 3.127771 3.255816 2.884892 12 C 2.981128 2.514860 1.440675 2.477433 3.580360 13 H 3.912953 3.229992 2.130723 3.423407 4.621993 14 H 3.544464 3.247268 2.121900 2.896579 3.844082 15 H 3.350277 3.543202 1.095296 2.203159 4.210418 16 H 2.198497 1.096032 3.569672 3.445422 2.864750 17 C 3.354145 2.676315 3.313271 3.785945 4.425717 18 H 3.798117 2.738562 3.876619 4.422767 4.755340 19 C 3.657366 3.287130 2.708045 3.491630 4.768183 20 H 4.318279 3.846913 2.755714 3.892214 5.373739 21 C 3.756327 3.924621 3.082260 3.427425 4.841296 22 C 3.245802 3.048635 3.948455 3.913653 4.259884 23 O 3.526312 3.798472 3.826626 3.714717 4.548053 24 O 4.495780 4.901874 3.509356 3.813277 5.495824 25 O 3.632736 3.473416 4.918633 4.635427 4.452409 6 7 8 9 10 6 H 0.000000 7 H 2.964484 0.000000 8 H 2.339344 1.821186 0.000000 9 C 3.417335 3.227401 3.940168 0.000000 10 H 4.224110 4.330995 4.917318 1.118801 0.000000 11 H 3.904582 3.197285 4.362567 1.125022 1.817502 12 C 3.892247 2.805455 3.438550 1.588741 2.220717 13 H 4.702384 3.861005 4.249971 2.231251 2.336249 14 H 4.576718 2.776427 3.898456 2.152842 2.807975 15 H 3.788930 2.950745 2.418148 3.432982 4.068042 16 H 2.402044 4.133942 4.104699 2.212095 2.430284 17 C 3.268381 4.816270 4.097877 3.265444 3.262805 18 H 3.865808 5.341387 4.924871 3.103841 2.753587 19 C 3.679007 4.542559 3.663236 3.582847 3.737084 20 H 4.544566 4.821059 4.166955 3.735061 3.772226 21 C 3.448916 4.528079 3.124959 4.540163 4.942594 22 C 2.665418 4.977044 3.923720 4.118823 4.343554 23 O 2.841321 4.813799 3.347610 4.798699 5.218866 24 O 4.190309 4.809677 3.238267 5.431192 5.927184 25 O 2.859059 5.606501 4.632986 4.726200 4.922757 11 12 13 14 15 11 H 0.000000 12 C 2.157766 0.000000 13 H 2.932782 1.119198 0.000000 14 H 2.134092 1.124954 1.814251 0.000000 15 H 4.155408 2.216957 2.439841 2.908813 0.000000 16 H 2.935199 3.397614 3.887385 4.222844 4.268688 17 C 4.359298 3.508210 3.476768 4.622427 3.375689 18 H 4.171230 3.662316 3.510561 4.725821 4.091037 19 C 4.663394 3.189764 3.017179 4.285082 2.370367 20 H 4.779257 3.004119 2.496376 4.019560 2.238306 21 C 5.519166 4.072748 4.152720 5.070981 2.557915 22 C 5.084699 4.488757 4.715649 5.543706 4.025615 23 O 5.730196 4.760244 5.021600 5.765575 3.628270 24 O 6.331353 4.697569 4.778757 5.565450 2.730358 25 O 5.571452 5.385064 5.707061 6.382954 5.130508 16 17 18 19 20 16 H 0.000000 17 C 2.356656 0.000000 18 H 2.202324 1.089547 0.000000 19 C 3.372307 1.358381 2.217861 0.000000 20 H 4.070306 2.217329 2.746391 1.089553 0.000000 21 C 4.049720 2.305947 3.376910 1.492347 2.271400 22 C 2.579145 1.492980 2.271298 2.305785 3.377131 23 O 3.664203 2.354960 3.383598 2.354828 3.384373 24 O 5.162370 3.509977 4.565206 2.506297 2.939079 25 O 2.753102 2.506612 2.938456 3.509883 4.565488 21 22 23 24 25 21 C 0.000000 22 C 2.274013 0.000000 23 O 1.410641 1.409651 0.000000 24 O 1.218589 3.404456 2.240013 0.000000 25 O 3.404947 1.218771 2.239552 4.444486 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.162193 0.791887 1.427686 2 6 0 1.380527 1.347425 0.114334 3 6 0 1.426291 -1.334491 0.133625 4 6 0 1.361654 -0.777942 1.460976 5 1 0 1.919347 1.174498 2.165838 6 1 0 0.141085 1.055056 1.812223 7 1 0 2.338903 -0.925632 1.998326 8 1 0 0.545699 -1.233769 2.076987 9 6 0 2.421064 0.809854 -0.721500 10 1 0 2.391089 1.228574 -1.758559 11 1 0 3.434853 1.026407 -0.284450 12 6 0 2.367719 -0.775899 -0.802982 13 1 0 2.153632 -1.093593 -1.854572 14 1 0 3.418739 -1.090509 -0.554186 15 1 0 0.727872 -2.124014 -0.163931 16 1 0 0.720905 2.143823 -0.248896 17 6 0 -0.790242 0.670079 -1.296915 18 1 0 -0.347604 1.364798 -2.010043 19 6 0 -0.782974 -0.688277 -1.292934 20 1 0 -0.322060 -1.381439 -1.995935 21 6 0 -1.636436 -1.147827 -0.158246 22 6 0 -1.647412 1.126155 -0.162790 23 8 0 -2.145060 -0.011321 0.504750 24 8 0 -1.962410 -2.233438 0.289133 25 8 0 -1.979625 2.211009 0.282327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1498141 0.7349309 0.6015573 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.8136336770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001707 -0.000434 -0.001496 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.677043543067E-02 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080311 0.000117331 0.000286743 2 6 -0.000014420 -0.000186570 -0.000209354 3 6 -0.000159470 -0.000142166 0.000037868 4 6 0.000031404 0.000103481 0.000070763 5 1 -0.000050143 0.000009868 0.000148556 6 1 0.000471660 -0.000120944 0.000130632 7 1 0.000117165 0.000146053 -0.000198147 8 1 0.000029863 -0.000160575 0.000169568 9 6 0.000107440 -0.000079911 0.000024096 10 1 0.000068211 -0.000052772 0.000093538 11 1 0.000085215 0.000086587 -0.000073528 12 6 0.000102404 -0.000189465 -0.000041203 13 1 -0.000005112 0.000014081 -0.000037931 14 1 -0.000035210 -0.000012613 0.000035167 15 1 -0.000124916 0.000133126 0.000284285 16 1 -0.000270438 0.000099507 0.000202953 17 6 -0.000248418 -0.000079096 -0.000336854 18 1 0.000220916 0.000031455 0.000171339 19 6 0.000321503 0.000142943 -0.000227066 20 1 0.000099566 0.000111082 -0.000064837 21 6 -0.000144470 -0.000220599 -0.000053670 22 6 -0.000166477 0.000042951 -0.000035061 23 8 -0.000289162 0.000101965 -0.000210262 24 8 -0.000128033 0.000207345 -0.000113934 25 8 -0.000099389 -0.000103061 -0.000053661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471660 RMS 0.000154869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000631814 RMS 0.000160850 Search for a saddle point. Step number 69 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 39 40 41 42 43 44 45 46 47 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00607 0.00083 0.00190 0.00216 0.00591 Eigenvalues --- 0.00878 0.01253 0.01512 0.01946 0.02150 Eigenvalues --- 0.02562 0.03009 0.03167 0.03317 0.03587 Eigenvalues --- 0.03710 0.03769 0.03932 0.04101 0.04476 Eigenvalues --- 0.04666 0.05058 0.05156 0.05586 0.05851 Eigenvalues --- 0.06149 0.06414 0.06666 0.06928 0.07418 Eigenvalues --- 0.07555 0.08315 0.08709 0.09457 0.10069 Eigenvalues --- 0.11364 0.12669 0.13097 0.14508 0.16954 Eigenvalues --- 0.17700 0.22054 0.25082 0.26463 0.28762 Eigenvalues --- 0.31426 0.31651 0.31818 0.31969 0.33117 Eigenvalues --- 0.33685 0.34658 0.35082 0.35396 0.35465 Eigenvalues --- 0.36041 0.37751 0.38321 0.38906 0.40036 Eigenvalues --- 0.43346 0.46511 0.47275 0.50419 0.59048 Eigenvalues --- 0.66630 0.91907 1.19502 1.22836 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 A12 1 0.53193 0.46074 0.20093 -0.18713 -0.18195 D40 D49 D42 D50 D23 1 0.17778 -0.17282 0.16672 -0.14789 0.14033 RFO step: Lambda0=1.082106643D-07 Lambda=-1.74569963D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01232940 RMS(Int)= 0.00006816 Iteration 2 RMS(Cart)= 0.00008845 RMS(Int)= 0.00001610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72618 0.00010 0.00000 0.00073 0.00073 2.72691 R2 2.99106 0.00008 0.00000 -0.00093 -0.00094 2.99012 R3 2.12503 0.00000 0.00000 0.00014 0.00014 2.12518 R4 2.12103 -0.00014 0.00000 -0.00010 -0.00010 2.12094 R5 2.71905 -0.00012 0.00000 0.00003 0.00004 2.71909 R6 2.07120 0.00000 0.00000 -0.00011 -0.00011 2.07109 R7 5.05750 0.00055 0.00000 -0.00418 -0.00417 5.05333 R8 2.72264 0.00016 0.00000 0.00037 0.00036 2.72300 R9 2.72248 -0.00008 0.00000 0.00035 0.00034 2.72283 R10 2.06981 0.00002 0.00000 -0.00001 -0.00001 2.06980 R11 5.11746 0.00034 0.00000 -0.00487 -0.00488 5.11258 R12 2.12590 0.00000 0.00000 0.00004 0.00004 2.12594 R13 2.11534 -0.00021 0.00000 -0.00021 -0.00021 2.11513 R14 2.11423 0.00000 0.00000 -0.00023 -0.00023 2.11400 R15 2.12598 0.00000 0.00000 0.00006 0.00006 2.12604 R16 3.00229 -0.00021 0.00000 0.00029 0.00029 3.00257 R17 2.11498 0.00000 0.00000 0.00007 0.00007 2.11505 R18 2.12586 0.00000 0.00000 -0.00010 -0.00010 2.12576 R19 2.05895 0.00000 0.00000 0.00003 0.00003 2.05898 R20 2.56697 0.00028 0.00000 0.00042 0.00043 2.56739 R21 2.82132 0.00002 0.00000 -0.00006 -0.00006 2.82126 R22 2.05896 -0.00001 0.00000 0.00002 0.00002 2.05898 R23 2.82013 0.00001 0.00000 -0.00018 -0.00018 2.81995 R24 2.66573 -0.00003 0.00000 0.00008 0.00008 2.66581 R25 2.30280 0.00020 0.00000 -0.00002 -0.00002 2.30278 R26 2.66385 0.00011 0.00000 -0.00002 -0.00002 2.66383 R27 2.30314 0.00009 0.00000 0.00002 0.00002 2.30316 A1 1.96276 -0.00002 0.00000 -0.00034 -0.00040 1.96236 A2 1.94407 -0.00008 0.00000 -0.00035 -0.00033 1.94374 A3 1.93831 0.00015 0.00000 0.00028 0.00029 1.93860 A4 1.81193 0.00011 0.00000 -0.00044 -0.00042 1.81150 A5 1.91770 -0.00009 0.00000 0.00137 0.00139 1.91909 A6 1.88376 -0.00010 0.00000 -0.00056 -0.00057 1.88319 A7 2.08796 -0.00019 0.00000 -0.00173 -0.00174 2.08623 A8 2.08338 0.00034 0.00000 0.00084 0.00083 2.08421 A9 1.83365 0.00033 0.00000 0.00488 0.00487 1.83852 A10 2.11085 -0.00014 0.00000 0.00102 0.00104 2.11189 A11 1.75757 -0.00011 0.00000 -0.00475 -0.00475 1.75282 A12 1.07128 -0.00002 0.00000 0.00360 0.00361 1.07489 A13 2.06972 -0.00020 0.00000 -0.00084 -0.00082 2.06890 A14 2.09454 0.00029 0.00000 -0.00045 -0.00046 2.09408 A15 1.93536 0.00032 0.00000 0.01063 0.01061 1.94597 A16 2.11713 -0.00008 0.00000 0.00116 0.00114 2.11827 A17 1.66906 -0.00005 0.00000 -0.01101 -0.01100 1.65806 A18 1.05721 -0.00008 0.00000 -0.00016 -0.00012 1.05709 A19 1.94916 -0.00002 0.00000 -0.00149 -0.00156 1.94760 A20 1.82319 0.00009 0.00000 0.00081 0.00084 1.82403 A21 1.90032 -0.00009 0.00000 -0.00029 -0.00027 1.90005 A22 1.92876 -0.00005 0.00000 -0.00013 -0.00012 1.92865 A23 1.96318 0.00015 0.00000 0.00125 0.00128 1.96446 A24 1.89325 -0.00009 0.00000 -0.00017 -0.00018 1.89307 A25 1.95979 0.00001 0.00000 0.00133 0.00135 1.96114 A26 1.93273 -0.00003 0.00000 -0.00071 -0.00069 1.93203 A27 1.95888 0.00006 0.00000 -0.00087 -0.00093 1.95795 A28 1.88831 0.00001 0.00000 0.00071 0.00070 1.88900 A29 1.90193 -0.00004 0.00000 -0.00032 -0.00030 1.90163 A30 1.81554 0.00000 0.00000 -0.00020 -0.00018 1.81536 A31 1.95584 0.00008 0.00000 -0.00082 -0.00090 1.95494 A32 1.95604 -0.00003 0.00000 -0.00037 -0.00034 1.95570 A33 1.93724 0.00000 0.00000 0.00106 0.00108 1.93832 A34 1.91552 -0.00002 0.00000 0.00096 0.00098 1.91650 A35 1.80948 -0.00003 0.00000 -0.00046 -0.00043 1.80905 A36 1.88297 0.00001 0.00000 -0.00034 -0.00035 1.88262 A37 1.42452 -0.00033 0.00000 -0.00126 -0.00125 1.42326 A38 1.82058 -0.00002 0.00000 0.00028 0.00026 1.82084 A39 1.55860 0.00057 0.00000 0.00238 0.00239 1.56099 A40 2.26186 0.00004 0.00000 -0.00046 -0.00046 2.26139 A41 2.13609 0.00002 0.00000 0.00045 0.00046 2.13654 A42 1.88212 -0.00007 0.00000 -0.00008 -0.00008 1.88205 A43 1.81783 -0.00007 0.00000 0.00004 0.00000 1.81784 A44 1.41311 -0.00028 0.00000 -0.00530 -0.00529 1.40782 A45 1.56334 0.00062 0.00000 0.00786 0.00788 1.57122 A46 2.26081 0.00006 0.00000 -0.00008 -0.00009 2.26072 A47 1.88294 -0.00001 0.00000 0.00001 0.00001 1.88295 A48 2.13721 -0.00006 0.00000 -0.00003 -0.00002 2.13719 A49 1.89174 0.00005 0.00000 -0.00002 -0.00002 1.89173 A50 2.35528 -0.00010 0.00000 -0.00007 -0.00007 2.35521 A51 2.03616 0.00005 0.00000 0.00008 0.00008 2.03624 A52 1.89222 0.00004 0.00000 0.00001 0.00001 1.89223 A53 2.35441 -0.00007 0.00000 -0.00011 -0.00011 2.35430 A54 2.03653 0.00003 0.00000 0.00010 0.00010 2.03664 A55 1.87575 0.00000 0.00000 0.00007 0.00007 1.87583 D1 -0.65239 -0.00021 0.00000 0.00933 0.00933 -0.64305 D2 2.44185 -0.00007 0.00000 0.01254 0.01254 2.45439 D3 1.30203 -0.00021 0.00000 0.00596 0.00594 1.30798 D4 1.37333 -0.00013 0.00000 0.00833 0.00833 1.38166 D5 -1.81562 0.00001 0.00000 0.01154 0.01154 -1.80408 D6 -2.95543 -0.00013 0.00000 0.00496 0.00494 -2.95049 D7 -2.80957 -0.00020 0.00000 0.00757 0.00759 -2.80198 D8 0.28467 -0.00006 0.00000 0.01078 0.01079 0.29546 D9 -0.85515 -0.00020 0.00000 0.00420 0.00420 -0.85095 D10 -0.22118 0.00007 0.00000 -0.01785 -0.01784 -0.23902 D11 1.86388 0.00006 0.00000 -0.01830 -0.01829 1.84559 D12 -2.39951 -0.00004 0.00000 -0.01821 -0.01820 -2.41770 D13 -2.32483 0.00011 0.00000 -0.01697 -0.01697 -2.34180 D14 -0.23977 0.00010 0.00000 -0.01742 -0.01742 -0.25719 D15 1.78002 0.00000 0.00000 -0.01733 -0.01732 1.76270 D16 1.94744 0.00020 0.00000 -0.01671 -0.01671 1.93074 D17 -2.25068 0.00019 0.00000 -0.01715 -0.01716 -2.26784 D18 -0.23089 0.00008 0.00000 -0.01706 -0.01706 -0.24795 D19 3.00168 0.00020 0.00000 0.01001 0.01000 3.01168 D20 -1.16857 0.00020 0.00000 0.01133 0.01132 -1.15725 D21 0.85192 0.00021 0.00000 0.01009 0.01008 0.86200 D22 -0.09179 0.00004 0.00000 0.00675 0.00675 -0.08504 D23 2.02114 0.00004 0.00000 0.00807 0.00808 2.02922 D24 -2.24155 0.00005 0.00000 0.00683 0.00683 -2.23472 D25 1.00655 -0.00003 0.00000 0.00813 0.00813 1.01468 D26 3.11948 -0.00004 0.00000 0.00944 0.00946 3.12894 D27 -1.14321 -0.00002 0.00000 0.00820 0.00821 -1.13500 D28 2.96668 0.00017 0.00000 0.01202 0.01204 2.97872 D29 -1.06765 0.00013 0.00000 0.01129 0.01130 -1.05635 D30 0.82154 0.00021 0.00000 0.01186 0.01188 0.83342 D31 -1.13687 0.00004 0.00000 0.00995 0.00994 -1.12693 D32 1.11199 0.00001 0.00000 0.00921 0.00920 1.12119 D33 3.00118 0.00009 0.00000 0.00978 0.00978 3.01096 D34 0.94946 -0.00006 0.00000 0.01326 0.01325 0.96271 D35 -3.08487 -0.00009 0.00000 0.01252 0.01251 -3.07236 D36 -1.19568 -0.00001 0.00000 0.01309 0.01309 -1.18259 D37 0.92264 0.00007 0.00000 0.00951 0.00950 0.93214 D38 -1.09889 0.00000 0.00000 0.00949 0.00949 -1.08940 D39 3.06550 0.00005 0.00000 0.00894 0.00892 3.07442 D40 -2.15542 -0.00006 0.00000 0.01191 0.01191 -2.14351 D41 2.10624 -0.00013 0.00000 0.01189 0.01190 2.11814 D42 -0.01256 -0.00009 0.00000 0.01134 0.01133 -0.00123 D43 -0.98186 0.00004 0.00000 0.01660 0.01662 -0.96524 D44 -3.00338 -0.00004 0.00000 0.01658 0.01660 -2.98678 D45 1.16101 0.00001 0.00000 0.01603 0.01604 1.17704 D46 -0.72149 -0.00015 0.00000 0.01000 0.00999 -0.71149 D47 -2.88403 -0.00015 0.00000 0.00964 0.00965 -2.87438 D48 1.29245 -0.00014 0.00000 0.00959 0.00958 1.30204 D49 2.35572 0.00000 0.00000 0.00750 0.00748 2.36320 D50 0.19317 0.00000 0.00000 0.00714 0.00714 0.20031 D51 -1.91353 0.00001 0.00000 0.00709 0.00707 -1.90645 D52 1.32925 0.00012 0.00000 0.01516 0.01515 1.34440 D53 -0.83329 0.00011 0.00000 0.01480 0.01480 -0.81849 D54 -2.93999 0.00013 0.00000 0.01475 0.01474 -2.92525 D55 1.02403 -0.00006 0.00000 0.00173 0.00170 1.02574 D56 -3.01370 -0.00005 0.00000 0.00061 0.00059 -3.01311 D57 -0.86705 -0.00020 0.00000 -0.00035 -0.00039 -0.86744 D58 -1.13182 0.00008 0.00000 0.00450 0.00452 -1.12729 D59 1.11363 0.00009 0.00000 0.00337 0.00341 1.11704 D60 -3.02291 -0.00007 0.00000 0.00241 0.00243 -3.02047 D61 3.00562 0.00012 0.00000 -0.00360 -0.00360 3.00202 D62 -1.03212 0.00013 0.00000 -0.00472 -0.00471 -1.03683 D63 1.11453 -0.00002 0.00000 -0.00568 -0.00569 1.10884 D64 -0.15566 -0.00001 0.00000 -0.01884 -0.01884 -0.17450 D65 2.02938 -0.00001 0.00000 -0.01920 -0.01920 2.01017 D66 -2.24602 -0.00003 0.00000 -0.01940 -0.01940 -2.26542 D67 -2.33761 -0.00003 0.00000 -0.01970 -0.01969 -2.35730 D68 -0.15257 -0.00003 0.00000 -0.02006 -0.02006 -0.17263 D69 1.85522 -0.00004 0.00000 -0.02027 -0.02026 1.83496 D70 1.93456 -0.00002 0.00000 -0.02027 -0.02027 1.91430 D71 -2.16359 -0.00002 0.00000 -0.02062 -0.02063 -2.18422 D72 -0.15580 -0.00004 0.00000 -0.02083 -0.02083 -0.17663 D73 -0.00287 -0.00003 0.00000 -0.00782 -0.00783 -0.01069 D74 -1.57182 0.00039 0.00000 -0.00083 -0.00082 -1.57265 D75 1.64129 0.00062 0.00000 0.00074 0.00074 1.64203 D76 1.58372 -0.00047 0.00000 -0.00938 -0.00939 1.57433 D77 0.01477 -0.00005 0.00000 -0.00240 -0.00239 0.01237 D78 -3.05530 0.00018 0.00000 -0.00082 -0.00083 -3.05613 D79 -1.64259 -0.00063 0.00000 -0.01048 -0.01049 -1.65308 D80 3.07164 -0.00021 0.00000 -0.00349 -0.00349 3.06815 D81 0.00157 0.00002 0.00000 -0.00192 -0.00192 -0.00035 D82 -1.83169 -0.00022 0.00000 0.00102 0.00104 -1.83065 D83 1.30192 -0.00002 0.00000 0.00212 0.00214 1.30406 D84 3.06206 -0.00020 0.00000 0.00104 0.00104 3.06310 D85 -0.08752 0.00000 0.00000 0.00215 0.00214 -0.08538 D86 -0.00224 -0.00005 0.00000 0.00209 0.00209 -0.00015 D87 3.13136 0.00014 0.00000 0.00320 0.00319 3.13456 D88 1.82777 0.00015 0.00000 0.00379 0.00377 1.83154 D89 -1.31001 -0.00005 0.00000 0.00403 0.00401 -1.30600 D90 -0.00041 0.00002 0.00000 0.00114 0.00115 0.00074 D91 -3.13818 -0.00017 0.00000 0.00137 0.00138 -3.13680 D92 -3.07664 0.00022 0.00000 0.00258 0.00258 -3.07406 D93 0.06877 0.00003 0.00000 0.00281 0.00282 0.07159 D94 -0.00100 -0.00005 0.00000 0.00019 0.00018 -0.00082 D95 3.13757 0.00010 0.00000 0.00001 0.00000 3.13756 D96 0.00194 0.00006 0.00000 -0.00134 -0.00134 0.00061 D97 -3.13331 -0.00009 0.00000 -0.00222 -0.00221 -3.13552 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.055147 0.001800 NO RMS Displacement 0.012331 0.001200 NO Predicted change in Energy=-8.804134D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.616686 -0.780018 -0.759081 2 6 0 1.524121 -1.302558 0.025494 3 6 0 1.584646 1.378443 -0.028449 4 6 0 2.753735 0.791243 -0.632402 5 1 0 3.606771 -1.166024 -0.391052 6 1 0 2.513152 -1.069711 -1.838446 7 1 0 3.654847 0.943587 0.023658 8 1 0 2.974983 1.217887 -1.643248 9 6 0 1.229862 -0.720295 1.307975 10 1 0 0.285394 -1.123318 1.751818 11 1 0 2.068771 -0.910724 2.033037 12 6 0 1.132845 0.864150 1.239403 13 1 0 0.089202 1.190882 1.477614 14 1 0 1.801483 1.207543 2.076307 15 1 0 1.024594 2.154470 -0.561165 16 1 0 0.905358 -2.109411 -0.383501 17 6 0 -0.690878 -0.648905 -1.322606 18 1 0 -1.142517 -1.309466 -0.583123 19 6 0 -0.666986 0.708647 -1.370485 20 1 0 -1.085573 1.434601 -0.674117 21 6 0 -0.021917 1.110641 -2.654660 22 6 0 -0.061875 -1.161737 -2.575700 23 8 0 0.331563 -0.058653 -3.360234 24 8 0 0.249510 2.173150 -3.186008 25 8 0 0.172984 -2.268087 -3.029853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443019 0.000000 3 C 2.501577 2.682227 0.000000 4 C 1.582306 2.515707 1.440949 0.000000 5 H 1.124595 2.128282 3.270288 2.148677 0.000000 6 H 1.122351 2.122893 3.183029 2.230600 1.816653 7 H 2.158998 3.095992 2.116022 1.125000 2.150524 8 H 2.213990 3.352960 2.136911 1.119279 2.765896 9 C 2.489893 1.438880 2.513286 2.893441 2.955514 10 H 3.443456 2.132315 3.334099 3.929727 3.952880 11 H 2.848371 2.116698 3.118395 3.235805 2.882158 12 C 2.983121 2.514219 1.440857 2.477147 3.591699 13 H 3.908379 3.222559 2.130671 3.422224 4.628197 14 H 3.557299 3.253210 2.122787 2.901240 3.870496 15 H 3.344420 3.541855 1.095290 2.203041 4.209780 16 H 2.199316 1.095972 3.571081 3.448513 2.861410 17 C 3.357787 2.674108 3.311041 3.796811 4.427752 18 H 3.800379 2.735218 3.869100 4.426758 4.755334 19 C 3.656835 3.285522 2.705463 3.500418 4.768509 20 H 4.314913 3.846036 2.747746 3.893062 5.372286 21 C 3.758994 3.923900 3.090266 3.449027 4.845049 22 C 3.258911 3.049823 3.956265 3.939315 4.269856 23 O 3.536686 3.799032 3.838782 3.745705 4.557334 24 O 4.496076 4.900911 3.519137 3.834282 5.498460 25 O 3.652730 3.477494 4.929341 4.665571 4.468636 6 7 8 9 10 6 H 0.000000 7 H 2.970567 0.000000 8 H 2.341900 1.820997 0.000000 9 C 3.415976 3.209132 3.938491 0.000000 10 H 4.225610 4.314145 4.923576 1.118679 0.000000 11 H 3.900146 3.160967 4.343648 1.125054 1.817887 12 C 3.888216 2.800865 3.439226 1.588893 2.220533 13 H 4.688504 3.858623 4.250675 2.232147 2.338632 14 H 4.584502 2.778129 3.900294 2.152591 2.799416 15 H 3.773937 2.954063 2.419113 3.435126 4.079240 16 H 2.404754 4.128712 4.115971 2.212698 2.432349 17 C 3.272458 4.820144 4.126289 3.257958 3.260407 18 H 3.872627 5.334710 4.946229 3.090558 2.743270 19 C 3.673531 4.547205 3.687501 3.579673 3.743247 20 H 4.536305 4.816593 4.180226 3.732761 3.782546 21 C 3.441906 4.551910 3.164785 4.541118 4.949956 22 C 2.680070 5.000307 3.969204 4.116599 4.341599 23 O 2.845594 4.847620 3.400774 4.799675 5.221945 24 O 4.178056 4.838399 3.274269 5.434059 5.937181 25 O 2.886510 5.635792 4.682509 4.725400 4.918080 11 12 13 14 15 11 H 0.000000 12 C 2.157774 0.000000 13 H 2.940057 1.119236 0.000000 14 H 2.135502 1.124902 1.814007 0.000000 15 H 4.149169 2.217812 2.441328 2.908004 0.000000 16 H 2.937692 3.395236 3.875795 4.225621 4.269246 17 C 4.352534 3.489869 3.440141 4.605526 3.373655 18 H 4.161209 3.636409 3.466338 4.698408 4.086037 19 C 4.657327 3.174128 2.985973 4.268795 2.367878 20 H 4.772747 2.984686 2.463623 3.993931 2.232437 21 C 5.516466 4.069147 4.134547 5.071117 2.562711 22 C 5.083613 4.481806 4.689029 5.543172 4.029391 23 O 5.729859 4.759230 5.002484 5.772339 3.634968 24 O 6.329173 4.698726 4.768639 5.570726 2.736952 25 O 5.573985 5.381337 5.682319 6.387870 5.136017 16 17 18 19 20 16 H 0.000000 17 C 2.358593 0.000000 18 H 2.207612 1.089565 0.000000 19 C 3.374589 1.358607 2.217848 0.000000 20 H 4.075326 2.217503 2.746165 1.089565 0.000000 21 C 4.048053 2.306053 3.376970 1.492253 2.271314 22 C 2.576696 1.492946 2.271558 2.305871 3.377121 23 O 3.660025 2.354933 3.383754 2.354772 3.384273 24 O 5.159894 3.510071 4.565234 2.506164 2.938962 25 O 2.750405 2.506532 2.938705 3.509986 4.565453 21 22 23 24 25 21 C 0.000000 22 C 2.274100 0.000000 23 O 1.410684 1.409638 0.000000 24 O 1.218577 3.404542 2.240097 0.000000 25 O 3.405079 1.218780 2.239620 4.444641 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.168123 0.780231 1.435313 2 6 0 1.375614 1.348178 0.125089 3 6 0 1.434050 -1.333412 0.123947 4 6 0 1.389138 -0.786423 1.456283 5 1 0 1.922686 1.167337 2.173892 6 1 0 0.145260 1.028029 1.825209 7 1 0 2.379117 -0.924521 1.972516 8 1 0 0.592164 -1.255937 2.086500 9 6 0 2.414394 0.821479 -0.719838 10 1 0 2.384881 1.254454 -1.750907 11 1 0 3.428660 1.029432 -0.279648 12 6 0 2.357548 -0.763002 -0.823605 13 1 0 2.121674 -1.066007 -1.874909 14 1 0 3.413196 -1.081667 -0.601195 15 1 0 0.732668 -2.122504 -0.167701 16 1 0 0.712063 2.146282 -0.226885 17 6 0 -0.789670 0.670961 -1.290459 18 1 0 -0.344634 1.366446 -2.001371 19 6 0 -0.781509 -0.687619 -1.288066 20 1 0 -0.319137 -1.379582 -1.991309 21 6 0 -1.637937 -1.149061 -0.156509 22 6 0 -1.652645 1.124989 -0.159964 23 8 0 -2.150492 -0.013647 0.505421 24 8 0 -1.963500 -2.235436 0.289279 25 8 0 -1.989911 2.209122 0.283131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1495767 0.7331094 0.6005299 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.6566194919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002163 -0.001494 -0.001031 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.678100888769E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017551 0.000048414 0.000303369 2 6 0.000043270 -0.000242151 -0.000152961 3 6 -0.000119326 -0.000125547 -0.000002903 4 6 -0.000030917 0.000119488 0.000052577 5 1 -0.000049415 0.000008181 0.000139549 6 1 0.000393827 -0.000116850 0.000130339 7 1 0.000108712 0.000147788 -0.000185922 8 1 -0.000016776 -0.000149661 0.000166042 9 6 0.000124300 -0.000041000 0.000002599 10 1 0.000048248 -0.000041457 0.000056891 11 1 0.000057554 0.000075854 -0.000047035 12 6 0.000131000 -0.000187040 -0.000068538 13 1 0.000001859 0.000011204 -0.000014567 14 1 -0.000011549 -0.000016127 0.000019172 15 1 -0.000075409 0.000178531 0.000344017 16 1 -0.000283011 0.000147997 0.000146510 17 6 -0.000252741 0.000082333 -0.000333075 18 1 0.000245742 0.000011220 0.000134511 19 6 0.000302987 -0.000049605 -0.000227350 20 1 0.000083983 0.000096852 -0.000069672 21 6 -0.000136688 -0.000260107 -0.000051658 22 6 -0.000107638 0.000056484 0.000018517 23 8 -0.000289222 0.000111813 -0.000209846 24 8 -0.000126785 0.000206517 -0.000122918 25 8 -0.000059556 -0.000073130 -0.000027648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393827 RMS 0.000149714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000569942 RMS 0.000140782 Search for a saddle point. Step number 70 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00600 0.00091 0.00204 0.00245 0.00544 Eigenvalues --- 0.00880 0.01251 0.01511 0.01942 0.02146 Eigenvalues --- 0.02561 0.03007 0.03165 0.03315 0.03582 Eigenvalues --- 0.03708 0.03766 0.03925 0.04098 0.04474 Eigenvalues --- 0.04663 0.05054 0.05154 0.05583 0.05838 Eigenvalues --- 0.06148 0.06412 0.06661 0.06926 0.07411 Eigenvalues --- 0.07554 0.08290 0.08688 0.09449 0.10064 Eigenvalues --- 0.11342 0.12661 0.13076 0.14476 0.16949 Eigenvalues --- 0.17687 0.21990 0.25001 0.26452 0.28755 Eigenvalues --- 0.31417 0.31650 0.31815 0.31969 0.33113 Eigenvalues --- 0.33681 0.34648 0.35079 0.35395 0.35458 Eigenvalues --- 0.36032 0.37750 0.38298 0.38903 0.39991 Eigenvalues --- 0.43318 0.46479 0.47259 0.50266 0.59023 Eigenvalues --- 0.66518 0.90523 1.19483 1.22581 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 D40 1 0.53911 0.44627 0.21286 -0.19576 0.18928 D49 D42 A12 D50 A18 1 -0.18146 0.17855 -0.17609 -0.15568 -0.14366 RFO step: Lambda0=1.409201654D-07 Lambda=-7.50925281D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00398362 RMS(Int)= 0.00000644 Iteration 2 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72691 -0.00002 0.00000 0.00017 0.00017 2.72708 R2 2.99012 0.00010 0.00000 -0.00022 -0.00021 2.98991 R3 2.12518 0.00000 0.00000 0.00009 0.00009 2.12526 R4 2.12094 -0.00013 0.00000 -0.00025 -0.00025 2.12068 R5 2.71909 -0.00012 0.00000 0.00004 0.00004 2.71913 R6 2.07109 0.00000 0.00000 -0.00010 -0.00010 2.07098 R7 5.05333 0.00043 0.00000 -0.00706 -0.00706 5.04627 R8 2.72300 0.00007 0.00000 -0.00002 -0.00002 2.72298 R9 2.72283 -0.00010 0.00000 0.00002 0.00001 2.72284 R10 2.06980 0.00000 0.00000 -0.00002 -0.00002 2.06978 R11 5.11258 0.00037 0.00000 -0.00014 -0.00014 5.11245 R12 2.12594 0.00000 0.00000 0.00003 0.00003 2.12598 R13 2.11513 -0.00021 0.00000 -0.00013 -0.00013 2.11500 R14 2.11400 0.00000 0.00000 -0.00003 -0.00003 2.11396 R15 2.12604 0.00000 0.00000 0.00002 0.00002 2.12606 R16 3.00257 -0.00019 0.00000 0.00017 0.00017 3.00274 R17 2.11505 0.00000 0.00000 0.00002 0.00002 2.11507 R18 2.12576 0.00000 0.00000 -0.00004 -0.00004 2.12572 R19 2.05898 -0.00002 0.00000 -0.00001 -0.00001 2.05897 R20 2.56739 0.00011 0.00000 -0.00015 -0.00015 2.56725 R21 2.82126 0.00000 0.00000 0.00005 0.00005 2.82131 R22 2.05898 -0.00001 0.00000 -0.00004 -0.00004 2.05894 R23 2.81995 0.00002 0.00000 -0.00004 -0.00004 2.81991 R24 2.66581 -0.00006 0.00000 0.00000 0.00000 2.66581 R25 2.30278 0.00021 0.00000 0.00002 0.00002 2.30279 R26 2.66383 0.00009 0.00000 0.00002 0.00002 2.66385 R27 2.30316 0.00007 0.00000 0.00002 0.00002 2.30318 A1 1.96236 -0.00001 0.00000 0.00031 0.00031 1.96267 A2 1.94374 -0.00007 0.00000 -0.00043 -0.00043 1.94331 A3 1.93860 0.00011 0.00000 0.00011 0.00011 1.93871 A4 1.81150 0.00010 0.00000 -0.00029 -0.00029 1.81121 A5 1.91909 -0.00007 0.00000 0.00030 0.00030 1.91939 A6 1.88319 -0.00008 0.00000 -0.00003 -0.00003 1.88317 A7 2.08623 -0.00017 0.00000 -0.00095 -0.00095 2.08528 A8 2.08421 0.00027 0.00000 -0.00003 -0.00005 2.08417 A9 1.83852 0.00024 0.00000 0.00330 0.00330 1.84182 A10 2.11189 -0.00010 0.00000 0.00111 0.00112 2.11300 A11 1.75282 -0.00006 0.00000 -0.00337 -0.00337 1.74945 A12 1.07489 -0.00004 0.00000 0.00358 0.00359 1.07848 A13 2.06890 -0.00019 0.00000 -0.00040 -0.00040 2.06850 A14 2.09408 0.00026 0.00000 -0.00039 -0.00039 2.09369 A15 1.94597 0.00022 0.00000 0.00348 0.00348 1.94945 A16 2.11827 -0.00006 0.00000 0.00066 0.00066 2.11892 A17 1.65806 -0.00001 0.00000 -0.00346 -0.00346 1.65460 A18 1.05709 -0.00004 0.00000 -0.00120 -0.00120 1.05589 A19 1.94760 -0.00001 0.00000 -0.00022 -0.00022 1.94737 A20 1.82403 0.00007 0.00000 0.00006 0.00006 1.82409 A21 1.90005 -0.00007 0.00000 0.00043 0.00043 1.90048 A22 1.92865 -0.00004 0.00000 -0.00008 -0.00008 1.92857 A23 1.96446 0.00011 0.00000 -0.00001 -0.00001 1.96445 A24 1.89307 -0.00008 0.00000 -0.00016 -0.00016 1.89291 A25 1.96114 0.00001 0.00000 0.00018 0.00018 1.96132 A26 1.93203 -0.00003 0.00000 -0.00017 -0.00017 1.93187 A27 1.95795 0.00005 0.00000 0.00009 0.00009 1.95804 A28 1.88900 0.00001 0.00000 0.00018 0.00018 1.88918 A29 1.90163 -0.00005 0.00000 -0.00009 -0.00009 1.90154 A30 1.81536 0.00000 0.00000 -0.00024 -0.00023 1.81512 A31 1.95494 0.00008 0.00000 -0.00012 -0.00012 1.95482 A32 1.95570 -0.00004 0.00000 -0.00005 -0.00005 1.95564 A33 1.93832 0.00000 0.00000 0.00025 0.00025 1.93857 A34 1.91650 -0.00003 0.00000 -0.00014 -0.00014 1.91636 A35 1.80905 -0.00003 0.00000 0.00010 0.00010 1.80915 A36 1.88262 0.00001 0.00000 -0.00002 -0.00002 1.88260 A37 1.42326 -0.00033 0.00000 -0.00280 -0.00280 1.42046 A38 1.82084 0.00003 0.00000 0.00320 0.00320 1.82404 A39 1.56099 0.00048 0.00000 0.00039 0.00039 1.56137 A40 2.26139 0.00004 0.00000 -0.00030 -0.00029 2.26110 A41 2.13654 0.00001 0.00000 0.00026 0.00026 2.13680 A42 1.88205 -0.00006 0.00000 0.00001 0.00001 1.88205 A43 1.81784 -0.00008 0.00000 -0.00269 -0.00270 1.81514 A44 1.40782 -0.00024 0.00000 -0.00056 -0.00056 1.40727 A45 1.57122 0.00057 0.00000 0.00405 0.00405 1.57527 A46 2.26072 0.00004 0.00000 0.00004 0.00004 2.26077 A47 1.88295 0.00000 0.00000 0.00004 0.00004 1.88299 A48 2.13719 -0.00005 0.00000 -0.00012 -0.00012 2.13707 A49 1.89173 0.00005 0.00000 0.00000 0.00000 1.89173 A50 2.35521 -0.00009 0.00000 0.00002 0.00002 2.35523 A51 2.03624 0.00004 0.00000 -0.00002 -0.00002 2.03622 A52 1.89223 0.00005 0.00000 -0.00003 -0.00003 1.89220 A53 2.35430 -0.00006 0.00000 0.00002 0.00002 2.35433 A54 2.03664 0.00001 0.00000 0.00001 0.00001 2.03664 A55 1.87583 -0.00004 0.00000 -0.00002 -0.00002 1.87581 D1 -0.64305 -0.00019 0.00000 0.00084 0.00084 -0.64221 D2 2.45439 -0.00010 0.00000 0.00421 0.00421 2.45860 D3 1.30798 -0.00018 0.00000 -0.00154 -0.00154 1.30644 D4 1.38166 -0.00011 0.00000 0.00039 0.00039 1.38205 D5 -1.80408 -0.00001 0.00000 0.00376 0.00376 -1.80032 D6 -2.95049 -0.00010 0.00000 -0.00199 -0.00199 -2.95248 D7 -2.80198 -0.00018 0.00000 0.00014 0.00014 -2.80185 D8 0.29546 -0.00008 0.00000 0.00351 0.00351 0.29897 D9 -0.85095 -0.00016 0.00000 -0.00224 -0.00224 -0.85319 D10 -0.23902 0.00008 0.00000 -0.00199 -0.00199 -0.24100 D11 1.84559 0.00007 0.00000 -0.00216 -0.00216 1.84343 D12 -2.41770 -0.00001 0.00000 -0.00212 -0.00212 -2.41983 D13 -2.34180 0.00010 0.00000 -0.00145 -0.00145 -2.34325 D14 -0.25719 0.00009 0.00000 -0.00162 -0.00162 -0.25881 D15 1.76270 0.00001 0.00000 -0.00158 -0.00158 1.76112 D16 1.93074 0.00016 0.00000 -0.00140 -0.00140 1.92934 D17 -2.26784 0.00015 0.00000 -0.00157 -0.00158 -2.26942 D18 -0.24795 0.00007 0.00000 -0.00154 -0.00154 -0.24949 D19 3.01168 0.00016 0.00000 0.00155 0.00155 3.01323 D20 -1.15725 0.00016 0.00000 0.00179 0.00179 -1.15545 D21 0.86200 0.00018 0.00000 0.00145 0.00145 0.86346 D22 -0.08504 0.00005 0.00000 -0.00185 -0.00185 -0.08689 D23 2.02922 0.00005 0.00000 -0.00161 -0.00161 2.02761 D24 -2.23472 0.00007 0.00000 -0.00194 -0.00194 -2.23666 D25 1.01468 -0.00002 0.00000 0.00028 0.00028 1.01496 D26 3.12894 -0.00002 0.00000 0.00052 0.00052 3.12946 D27 -1.13500 -0.00001 0.00000 0.00018 0.00018 -1.13481 D28 2.97872 0.00013 0.00000 0.00521 0.00522 2.98393 D29 -1.05635 0.00010 0.00000 0.00436 0.00437 -1.05198 D30 0.83342 0.00017 0.00000 0.00471 0.00472 0.83814 D31 -1.12693 0.00002 0.00000 0.00396 0.00396 -1.12296 D32 1.12119 -0.00001 0.00000 0.00312 0.00312 1.12431 D33 3.01096 0.00006 0.00000 0.00347 0.00347 3.01442 D34 0.96271 -0.00007 0.00000 0.00663 0.00662 0.96933 D35 -3.07236 -0.00009 0.00000 0.00578 0.00578 -3.06658 D36 -1.18259 -0.00002 0.00000 0.00613 0.00613 -1.17646 D37 0.93214 0.00004 0.00000 0.00127 0.00127 0.93341 D38 -1.08940 -0.00001 0.00000 0.00138 0.00138 -1.08802 D39 3.07442 0.00003 0.00000 0.00166 0.00166 3.07608 D40 -2.14351 -0.00009 0.00000 0.00337 0.00337 -2.14013 D41 2.11814 -0.00015 0.00000 0.00349 0.00349 2.12162 D42 -0.00123 -0.00010 0.00000 0.00376 0.00376 0.00253 D43 -0.96524 0.00002 0.00000 0.00350 0.00350 -0.96174 D44 -2.98678 -0.00004 0.00000 0.00361 0.00362 -2.98316 D45 1.17704 0.00001 0.00000 0.00389 0.00389 1.18093 D46 -0.71149 -0.00013 0.00000 0.00102 0.00102 -0.71047 D47 -2.87438 -0.00012 0.00000 0.00133 0.00133 -2.87305 D48 1.30204 -0.00011 0.00000 0.00122 0.00122 1.30326 D49 2.36320 0.00002 0.00000 -0.00116 -0.00116 2.36204 D50 0.20031 0.00002 0.00000 -0.00084 -0.00084 0.19946 D51 -1.90645 0.00003 0.00000 -0.00095 -0.00095 -1.90741 D52 1.34440 0.00005 0.00000 0.00276 0.00276 1.34716 D53 -0.81849 0.00006 0.00000 0.00307 0.00307 -0.81542 D54 -2.92525 0.00007 0.00000 0.00297 0.00297 -2.92229 D55 1.02574 -0.00005 0.00000 0.00018 0.00018 1.02591 D56 -3.01311 -0.00006 0.00000 0.00015 0.00014 -3.01297 D57 -0.86744 -0.00020 0.00000 -0.00071 -0.00071 -0.86815 D58 -1.12729 0.00009 0.00000 0.00120 0.00120 -1.12610 D59 1.11704 0.00009 0.00000 0.00116 0.00117 1.11821 D60 -3.02047 -0.00005 0.00000 0.00031 0.00031 -3.02016 D61 3.00202 0.00015 0.00000 -0.00204 -0.00205 2.99997 D62 -1.03683 0.00014 0.00000 -0.00208 -0.00208 -1.03891 D63 1.10884 0.00000 0.00000 -0.00293 -0.00293 1.10591 D64 -0.17450 0.00001 0.00000 -0.00244 -0.00244 -0.17694 D65 2.01017 0.00000 0.00000 -0.00270 -0.00270 2.00747 D66 -2.26542 -0.00002 0.00000 -0.00274 -0.00274 -2.26816 D67 -2.35730 0.00000 0.00000 -0.00268 -0.00268 -2.35998 D68 -0.17263 -0.00001 0.00000 -0.00294 -0.00294 -0.17557 D69 1.83496 -0.00002 0.00000 -0.00298 -0.00298 1.83198 D70 1.91430 0.00000 0.00000 -0.00274 -0.00274 1.91156 D71 -2.18422 -0.00001 0.00000 -0.00300 -0.00300 -2.18722 D72 -0.17663 -0.00002 0.00000 -0.00303 -0.00303 -0.17966 D73 -0.01069 -0.00002 0.00000 -0.00226 -0.00226 -0.01296 D74 -1.57265 0.00035 0.00000 0.00068 0.00068 -1.57197 D75 1.64203 0.00057 0.00000 0.00123 0.00122 1.64326 D76 1.57433 -0.00043 0.00000 -0.00340 -0.00340 1.57093 D77 0.01237 -0.00006 0.00000 -0.00046 -0.00046 0.01192 D78 -3.05613 0.00016 0.00000 0.00009 0.00009 -3.05604 D79 -1.65308 -0.00054 0.00000 -0.00377 -0.00377 -1.65685 D80 3.06815 -0.00017 0.00000 -0.00083 -0.00083 3.06732 D81 -0.00035 0.00005 0.00000 -0.00029 -0.00029 -0.00064 D82 -1.83065 -0.00026 0.00000 -0.00290 -0.00290 -1.83355 D83 1.30406 -0.00007 0.00000 -0.00235 -0.00235 1.30171 D84 3.06310 -0.00018 0.00000 0.00022 0.00022 3.06332 D85 -0.08538 0.00001 0.00000 0.00077 0.00077 -0.08461 D86 -0.00015 -0.00008 0.00000 0.00059 0.00059 0.00045 D87 3.13456 0.00011 0.00000 0.00115 0.00115 3.13570 D88 1.83154 0.00010 0.00000 -0.00159 -0.00159 1.82995 D89 -1.30600 -0.00007 0.00000 -0.00196 -0.00196 -1.30796 D90 0.00074 0.00000 0.00000 -0.00011 -0.00011 0.00063 D91 -3.13680 -0.00017 0.00000 -0.00048 -0.00048 -3.13728 D92 -3.07406 0.00020 0.00000 0.00038 0.00038 -3.07367 D93 0.07159 0.00003 0.00000 0.00001 0.00001 0.07160 D94 -0.00082 -0.00005 0.00000 0.00048 0.00048 -0.00034 D95 3.13756 0.00009 0.00000 0.00077 0.00077 3.13834 D96 0.00061 0.00008 0.00000 -0.00065 -0.00065 -0.00004 D97 -3.13552 -0.00007 0.00000 -0.00109 -0.00109 -3.13661 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.015555 0.001800 NO RMS Displacement 0.003984 0.001200 NO Predicted change in Energy=-3.685674D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.619378 -0.779364 -0.758927 2 6 0 1.524913 -1.302842 0.022532 3 6 0 1.586521 1.378530 -0.028772 4 6 0 2.757486 0.791439 -0.629167 5 1 0 3.608362 -1.166597 -0.389095 6 1 0 2.518266 -1.067365 -1.838836 7 1 0 3.656093 0.941878 0.030789 8 1 0 2.983214 1.219903 -1.638173 9 6 0 1.228880 -0.721388 1.304994 10 1 0 0.284341 -1.125263 1.747864 11 1 0 2.067430 -0.911325 2.030615 12 6 0 1.130725 0.863108 1.237199 13 1 0 0.085862 1.188611 1.471767 14 1 0 1.795867 1.206579 2.076824 15 1 0 1.027619 2.153634 -0.564013 16 1 0 0.908993 -2.111188 -0.387654 17 6 0 -0.689102 -0.646601 -1.318502 18 1 0 -1.137544 -1.305572 -0.575668 19 6 0 -0.666401 0.710780 -1.369515 20 1 0 -1.083190 1.438009 -0.673432 21 6 0 -0.026635 1.110413 -2.657049 22 6 0 -0.064945 -1.161805 -2.573077 23 8 0 0.325119 -0.060172 -3.361344 24 8 0 0.241564 2.171945 -3.191997 25 8 0 0.167949 -2.269010 -3.026188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443108 0.000000 3 C 2.501285 2.682570 0.000000 4 C 1.582192 2.515941 1.440941 0.000000 5 H 1.124641 2.128088 3.270375 2.148379 0.000000 6 H 1.122217 2.122943 3.182276 2.230622 1.816565 7 H 2.158959 3.095281 2.115973 1.125019 2.150407 8 H 2.214163 3.353926 2.136840 1.119208 2.765211 9 C 2.489300 1.438900 2.513264 2.892449 2.954671 10 H 3.443261 2.132446 3.334829 3.929436 3.951888 11 H 2.846684 2.116604 3.117015 3.232649 2.880041 12 C 2.983006 2.514387 1.440865 2.476855 3.592106 13 H 3.907381 3.221567 2.130649 3.421877 4.627939 14 H 3.558599 3.254340 2.122952 2.901627 3.872707 15 H 3.342778 3.540983 1.095281 2.202785 4.208892 16 H 2.199322 1.095917 3.572950 3.449710 2.859869 17 C 3.358093 2.670372 3.308023 3.797645 4.427459 18 H 3.798018 2.728833 3.863163 4.423977 4.751605 19 C 3.659193 3.285473 2.705391 3.503944 4.770679 20 H 4.316602 3.846925 2.747085 3.894971 5.373591 21 C 3.765037 3.925717 3.095480 3.459101 4.851968 22 C 3.262359 3.047085 3.956530 3.944625 4.273522 23 O 3.543082 3.799257 3.842790 3.755855 4.564881 24 O 4.503781 4.904521 3.527663 3.847565 5.507945 25 O 3.656367 3.474122 4.929645 4.670949 4.472809 6 7 8 9 10 6 H 0.000000 7 H 2.971061 0.000000 8 H 2.342656 1.820850 0.000000 9 C 3.415535 3.206465 3.938087 0.000000 10 H 4.225894 4.311627 4.924323 1.118661 0.000000 11 H 3.898750 3.155554 4.340599 1.125064 1.818000 12 C 3.887671 2.799841 3.439009 1.588981 2.220532 13 H 4.686801 3.857958 4.250571 2.232129 2.338725 14 H 4.585311 2.777907 3.900150 2.152732 2.798287 15 H 3.771212 2.954829 2.418683 3.435032 4.080245 16 H 2.405255 4.128301 4.118538 2.213352 2.433655 17 C 3.276431 4.819188 4.131820 3.250689 3.252584 18 H 3.875214 5.328957 4.948493 3.078656 2.730031 19 C 3.677522 4.549529 3.694736 3.577177 3.740724 20 H 4.539333 4.816936 4.184965 3.731331 3.781953 21 C 3.448001 4.562385 3.179511 4.541981 4.949566 22 C 2.687193 5.005169 3.979680 4.111859 4.335189 23 O 2.853483 4.858607 3.416633 4.798823 5.219203 24 O 4.184202 4.853701 3.292020 5.437747 5.939329 25 O 2.894434 5.641105 4.693061 4.720153 4.910527 11 12 13 14 15 11 H 0.000000 12 C 2.157669 0.000000 13 H 2.940859 1.119247 0.000000 14 H 2.135743 1.124880 1.813982 0.000000 15 H 4.148165 2.218209 2.441838 2.908803 0.000000 16 H 2.937631 3.396432 3.876037 4.227029 4.270115 17 C 4.345703 3.481753 3.428436 4.597563 3.370119 18 H 4.149699 3.624184 3.451038 4.685245 4.080952 19 C 4.654669 3.169831 2.977769 4.264485 2.366509 20 H 4.770497 2.980342 2.455761 3.988287 2.231502 21 C 5.517855 4.070112 4.131089 5.073491 2.565261 22 C 5.079739 4.477511 4.680595 5.540166 4.027676 23 O 5.730038 4.758997 4.997566 5.774204 3.635864 24 O 6.333720 4.703343 4.768845 5.577478 2.743085 25 O 5.569794 5.377135 5.673931 6.385184 5.134308 16 17 18 19 20 16 H 0.000000 17 C 2.359110 0.000000 18 H 2.207415 1.089562 0.000000 19 C 3.377783 1.358529 2.217621 0.000000 20 H 4.080105 2.217435 2.745860 1.089544 0.000000 21 C 4.050217 2.306007 3.376869 1.492230 2.271203 22 C 2.574093 1.492972 2.271736 2.305838 3.377056 23 O 3.659290 2.354941 3.383843 2.354753 3.384192 24 O 5.162850 3.510032 4.565111 2.506161 2.938844 25 O 2.745162 2.506579 2.938975 3.509966 4.565392 21 22 23 24 25 21 C 0.000000 22 C 2.274091 0.000000 23 O 1.410685 1.409648 0.000000 24 O 1.218585 3.404540 2.240091 0.000000 25 O 3.405088 1.218792 2.239642 4.444659 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.174238 0.778163 1.436239 2 6 0 1.376189 1.346378 0.125168 3 6 0 1.433877 -1.335572 0.124316 4 6 0 1.396408 -0.788220 1.456724 5 1 0 1.931904 1.165733 2.171459 6 1 0 0.153129 1.025678 1.830501 7 1 0 2.389571 -0.925444 1.967081 8 1 0 0.603759 -1.258330 2.091808 9 6 0 2.411731 0.818926 -0.723290 10 1 0 2.379792 1.252522 -1.754007 11 1 0 3.427517 1.025150 -0.285777 12 6 0 2.352744 -0.765507 -0.827946 13 1 0 2.110504 -1.067328 -1.878154 14 1 0 3.409304 -1.085464 -0.611931 15 1 0 0.729068 -2.122978 -0.163566 16 1 0 0.713148 2.146700 -0.222531 17 6 0 -0.786009 0.669425 -1.288169 18 1 0 -0.337011 1.362648 -1.998793 19 6 0 -0.783008 -0.689098 -1.285163 20 1 0 -0.322409 -1.383150 -1.987478 21 6 0 -1.643194 -1.146831 -0.154981 22 6 0 -1.649629 1.127246 -0.159663 23 8 0 -2.152543 -0.009217 0.505648 24 8 0 -1.973998 -2.231786 0.290433 25 8 0 -1.984504 2.212852 0.281666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1494435 0.7325349 0.6001771 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.6053180277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000204 -0.000574 0.000875 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.678718222537E-02 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062632 0.000077267 0.000279008 2 6 0.000110363 -0.000178842 -0.000126875 3 6 -0.000180544 -0.000196127 -0.000041158 4 6 0.000014050 0.000105535 0.000050275 5 1 -0.000046199 -0.000000805 0.000124326 6 1 0.000369425 -0.000124735 0.000070150 7 1 0.000110193 0.000162248 -0.000186147 8 1 -0.000004384 -0.000182623 0.000125238 9 6 0.000080218 -0.000013101 0.000028246 10 1 0.000045768 -0.000044100 0.000055183 11 1 0.000051887 0.000068695 -0.000039723 12 6 0.000075887 -0.000203055 -0.000035072 13 1 0.000004618 0.000022214 -0.000003405 14 1 -0.000004246 -0.000016241 0.000012249 15 1 -0.000073455 0.000223839 0.000389407 16 1 -0.000323018 0.000154517 0.000164110 17 6 -0.000233955 -0.000121336 -0.000323952 18 1 0.000222916 -0.000009921 0.000119872 19 6 0.000357698 0.000118032 -0.000242002 20 1 0.000069816 0.000107335 -0.000062065 21 6 -0.000132950 -0.000237622 -0.000057731 22 6 -0.000117466 0.000065130 0.000001286 23 8 -0.000299813 0.000094791 -0.000196507 24 8 -0.000114346 0.000189041 -0.000094013 25 8 -0.000045095 -0.000060135 -0.000010699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389407 RMS 0.000151523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551583 RMS 0.000135325 Search for a saddle point. Step number 71 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00577 0.00108 0.00198 0.00256 0.00508 Eigenvalues --- 0.00881 0.01245 0.01511 0.01939 0.02144 Eigenvalues --- 0.02561 0.03003 0.03164 0.03310 0.03577 Eigenvalues --- 0.03704 0.03762 0.03918 0.04092 0.04474 Eigenvalues --- 0.04657 0.05051 0.05145 0.05576 0.05811 Eigenvalues --- 0.06145 0.06410 0.06655 0.06925 0.07405 Eigenvalues --- 0.07553 0.08266 0.08673 0.09437 0.10059 Eigenvalues --- 0.11337 0.12659 0.13066 0.14470 0.16942 Eigenvalues --- 0.17677 0.21911 0.24900 0.26447 0.28753 Eigenvalues --- 0.31406 0.31650 0.31814 0.31969 0.33108 Eigenvalues --- 0.33678 0.34635 0.35076 0.35394 0.35450 Eigenvalues --- 0.36019 0.37749 0.38270 0.38903 0.39945 Eigenvalues --- 0.43288 0.46471 0.47252 0.50118 0.59014 Eigenvalues --- 0.66348 0.88891 1.19459 1.22311 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 D40 1 0.53934 0.44375 0.21361 -0.19566 0.18963 D49 D42 A12 D50 A18 1 -0.18209 0.17905 -0.17507 -0.15562 -0.14375 RFO step: Lambda0=1.687780113D-07 Lambda=-1.77098901D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01059297 RMS(Int)= 0.00004452 Iteration 2 RMS(Cart)= 0.00005970 RMS(Int)= 0.00001029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72708 0.00004 0.00000 0.00043 0.00043 2.72751 R2 2.98991 0.00007 0.00000 -0.00035 -0.00034 2.98957 R3 2.12526 0.00000 0.00000 0.00009 0.00009 2.12535 R4 2.12068 -0.00007 0.00000 0.00001 0.00001 2.12070 R5 2.71913 -0.00008 0.00000 -0.00011 -0.00011 2.71902 R6 2.07098 0.00001 0.00000 -0.00011 -0.00011 2.07087 R7 5.04627 0.00040 0.00000 -0.00415 -0.00414 5.04213 R8 2.72298 0.00014 0.00000 -0.00007 -0.00006 2.72292 R9 2.72284 -0.00006 0.00000 0.00005 0.00004 2.72288 R10 2.06978 0.00001 0.00000 0.00006 0.00006 2.06985 R11 5.11245 0.00033 0.00000 0.00414 0.00414 5.11659 R12 2.12598 0.00000 0.00000 0.00001 0.00001 2.12599 R13 2.11500 -0.00018 0.00000 -0.00002 -0.00002 2.11498 R14 2.11396 0.00000 0.00000 -0.00023 -0.00023 2.11373 R15 2.12606 0.00000 0.00000 0.00005 0.00005 2.12611 R16 3.00274 -0.00020 0.00000 0.00072 0.00071 3.00345 R17 2.11507 0.00000 0.00000 0.00010 0.00010 2.11517 R18 2.12572 0.00000 0.00000 -0.00016 -0.00016 2.12555 R19 2.05897 0.00000 0.00000 0.00007 0.00007 2.05904 R20 2.56725 0.00024 0.00000 0.00006 0.00006 2.56731 R21 2.82131 -0.00002 0.00000 -0.00001 -0.00001 2.82130 R22 2.05894 0.00001 0.00000 0.00007 0.00007 2.05901 R23 2.81991 0.00000 0.00000 -0.00029 -0.00029 2.81961 R24 2.66581 -0.00004 0.00000 -0.00006 -0.00006 2.66575 R25 2.30279 0.00018 0.00000 -0.00008 -0.00008 2.30271 R26 2.66385 0.00009 0.00000 0.00005 0.00005 2.66390 R27 2.30318 0.00005 0.00000 -0.00003 -0.00003 2.30315 A1 1.96267 -0.00002 0.00000 -0.00015 -0.00018 1.96249 A2 1.94331 -0.00006 0.00000 -0.00033 -0.00032 1.94298 A3 1.93871 0.00011 0.00000 0.00033 0.00034 1.93905 A4 1.81121 0.00010 0.00000 -0.00047 -0.00046 1.81076 A5 1.91939 -0.00006 0.00000 0.00093 0.00093 1.92032 A6 1.88317 -0.00008 0.00000 -0.00035 -0.00035 1.88281 A7 2.08528 -0.00013 0.00000 -0.00177 -0.00176 2.08352 A8 2.08417 0.00026 0.00000 0.00044 0.00043 2.08459 A9 1.84182 0.00024 0.00000 0.00528 0.00526 1.84707 A10 2.11300 -0.00012 0.00000 0.00143 0.00144 2.11444 A11 1.74945 -0.00006 0.00000 -0.00468 -0.00467 1.74478 A12 1.07848 -0.00007 0.00000 0.00290 0.00292 1.08140 A13 2.06850 -0.00017 0.00000 0.00048 0.00048 2.06898 A14 2.09369 0.00026 0.00000 -0.00113 -0.00112 2.09258 A15 1.94945 0.00021 0.00000 0.00642 0.00641 1.95586 A16 2.11892 -0.00008 0.00000 0.00025 0.00021 2.11914 A17 1.65460 -0.00001 0.00000 -0.00766 -0.00766 1.64694 A18 1.05589 -0.00003 0.00000 -0.00364 -0.00361 1.05228 A19 1.94737 -0.00001 0.00000 -0.00081 -0.00084 1.94654 A20 1.82409 0.00007 0.00000 0.00022 0.00022 1.82431 A21 1.90048 -0.00009 0.00000 -0.00007 -0.00006 1.90042 A22 1.92857 -0.00004 0.00000 -0.00004 -0.00003 1.92853 A23 1.96445 0.00014 0.00000 0.00062 0.00063 1.96508 A24 1.89291 -0.00008 0.00000 0.00006 0.00006 1.89296 A25 1.96132 0.00001 0.00000 0.00147 0.00148 1.96280 A26 1.93187 -0.00003 0.00000 -0.00058 -0.00057 1.93130 A27 1.95804 0.00004 0.00000 -0.00085 -0.00089 1.95715 A28 1.88918 0.00001 0.00000 0.00074 0.00074 1.88992 A29 1.90154 -0.00004 0.00000 -0.00040 -0.00039 1.90115 A30 1.81512 0.00000 0.00000 -0.00049 -0.00047 1.81465 A31 1.95482 0.00007 0.00000 -0.00061 -0.00065 1.95417 A32 1.95564 -0.00003 0.00000 -0.00065 -0.00064 1.95500 A33 1.93857 0.00000 0.00000 0.00146 0.00147 1.94004 A34 1.91636 -0.00001 0.00000 0.00049 0.00050 1.91686 A35 1.80915 -0.00003 0.00000 -0.00047 -0.00045 1.80870 A36 1.88260 0.00001 0.00000 -0.00017 -0.00018 1.88242 A37 1.42046 -0.00031 0.00000 -0.00447 -0.00446 1.41601 A38 1.82404 0.00000 0.00000 0.00408 0.00406 1.82809 A39 1.56137 0.00048 0.00000 0.00122 0.00123 1.56260 A40 2.26110 0.00004 0.00000 -0.00085 -0.00084 2.26026 A41 2.13680 0.00002 0.00000 0.00095 0.00095 2.13775 A42 1.88205 -0.00007 0.00000 -0.00010 -0.00010 1.88195 A43 1.81514 -0.00008 0.00000 -0.00416 -0.00419 1.81095 A44 1.40727 -0.00023 0.00000 -0.00532 -0.00531 1.40195 A45 1.57527 0.00055 0.00000 0.01083 0.01085 1.58612 A46 2.26077 0.00004 0.00000 -0.00050 -0.00052 2.26025 A47 1.88299 -0.00001 0.00000 0.00015 0.00016 1.88315 A48 2.13707 -0.00004 0.00000 0.00036 0.00037 2.13744 A49 1.89173 0.00004 0.00000 -0.00007 -0.00007 1.89165 A50 2.35523 -0.00009 0.00000 -0.00013 -0.00012 2.35511 A51 2.03622 0.00005 0.00000 0.00020 0.00020 2.03642 A52 1.89220 0.00004 0.00000 -0.00007 -0.00007 1.89213 A53 2.35433 -0.00006 0.00000 -0.00009 -0.00009 2.35423 A54 2.03664 0.00002 0.00000 0.00016 0.00016 2.03680 A55 1.87581 -0.00001 0.00000 0.00008 0.00008 1.87589 D1 -0.64221 -0.00018 0.00000 0.00400 0.00400 -0.63822 D2 2.45860 -0.00009 0.00000 0.00692 0.00692 2.46551 D3 1.30644 -0.00015 0.00000 0.00096 0.00095 1.30739 D4 1.38205 -0.00010 0.00000 0.00310 0.00310 1.38515 D5 -1.80032 -0.00002 0.00000 0.00602 0.00602 -1.79430 D6 -2.95248 -0.00007 0.00000 0.00006 0.00005 -2.95243 D7 -2.80185 -0.00017 0.00000 0.00265 0.00266 -2.79919 D8 0.29897 -0.00008 0.00000 0.00558 0.00558 0.30454 D9 -0.85319 -0.00014 0.00000 -0.00039 -0.00039 -0.85358 D10 -0.24100 0.00008 0.00000 -0.00922 -0.00922 -0.25022 D11 1.84343 0.00006 0.00000 -0.00955 -0.00955 1.83388 D12 -2.41983 -0.00003 0.00000 -0.00940 -0.00940 -2.42923 D13 -2.34325 0.00010 0.00000 -0.00845 -0.00844 -2.35169 D14 -0.25881 0.00009 0.00000 -0.00878 -0.00878 -0.26759 D15 1.76112 0.00000 0.00000 -0.00863 -0.00863 1.75249 D16 1.92934 0.00016 0.00000 -0.00821 -0.00821 1.92112 D17 -2.26942 0.00015 0.00000 -0.00855 -0.00855 -2.27797 D18 -0.24949 0.00006 0.00000 -0.00840 -0.00840 -0.25788 D19 3.01323 0.00016 0.00000 0.00829 0.00828 3.02151 D20 -1.15545 0.00015 0.00000 0.00985 0.00985 -1.14561 D21 0.86346 0.00017 0.00000 0.00835 0.00835 0.87181 D22 -0.08689 0.00006 0.00000 0.00534 0.00534 -0.08155 D23 2.02761 0.00006 0.00000 0.00690 0.00690 2.03452 D24 -2.23666 0.00007 0.00000 0.00540 0.00541 -2.23125 D25 1.01496 -0.00004 0.00000 0.00587 0.00587 1.02083 D26 3.12946 -0.00004 0.00000 0.00742 0.00744 3.13690 D27 -1.13481 -0.00003 0.00000 0.00593 0.00594 -1.12887 D28 2.98393 0.00010 0.00000 0.01443 0.01444 2.99838 D29 -1.05198 0.00008 0.00000 0.01266 0.01268 -1.03930 D30 0.83814 0.00013 0.00000 0.01320 0.01322 0.85136 D31 -1.12296 0.00002 0.00000 0.01246 0.01246 -1.11050 D32 1.12431 0.00000 0.00000 0.01070 0.01070 1.13501 D33 3.01442 0.00006 0.00000 0.01124 0.01124 3.02566 D34 0.96933 -0.00009 0.00000 0.01621 0.01620 0.98553 D35 -3.06658 -0.00011 0.00000 0.01444 0.01444 -3.05214 D36 -1.17646 -0.00005 0.00000 0.01498 0.01498 -1.16149 D37 0.93341 0.00004 0.00000 0.00366 0.00365 0.93706 D38 -1.08802 -0.00002 0.00000 0.00390 0.00390 -1.08412 D39 3.07608 0.00001 0.00000 0.00342 0.00341 3.07949 D40 -2.14013 -0.00010 0.00000 0.01022 0.01023 -2.12991 D41 2.12162 -0.00016 0.00000 0.01047 0.01047 2.13210 D42 0.00253 -0.00012 0.00000 0.00999 0.00999 0.01252 D43 -0.96174 0.00001 0.00000 0.00870 0.00870 -0.95303 D44 -2.98316 -0.00005 0.00000 0.00894 0.00895 -2.97421 D45 1.18093 -0.00002 0.00000 0.00846 0.00846 1.18940 D46 -0.71047 -0.00012 0.00000 0.00871 0.00871 -0.70177 D47 -2.87305 -0.00013 0.00000 0.00903 0.00903 -2.86402 D48 1.30326 -0.00011 0.00000 0.00867 0.00867 1.31193 D49 2.36204 0.00004 0.00000 0.00199 0.00198 2.36402 D50 0.19946 0.00003 0.00000 0.00230 0.00230 0.20177 D51 -1.90741 0.00004 0.00000 0.00195 0.00194 -1.90547 D52 1.34716 0.00006 0.00000 0.01155 0.01154 1.35870 D53 -0.81542 0.00005 0.00000 0.01187 0.01186 -0.80355 D54 -2.92229 0.00007 0.00000 0.01151 0.01150 -2.91079 D55 1.02591 -0.00004 0.00000 0.00577 0.00574 1.03166 D56 -3.01297 -0.00004 0.00000 0.00431 0.00431 -3.00866 D57 -0.86815 -0.00017 0.00000 0.00311 0.00310 -0.86505 D58 -1.12610 0.00008 0.00000 0.00697 0.00698 -1.11912 D59 1.11821 0.00007 0.00000 0.00551 0.00554 1.12375 D60 -3.02016 -0.00005 0.00000 0.00432 0.00434 -3.01583 D61 2.99997 0.00016 0.00000 0.00090 0.00087 3.00084 D62 -1.03891 0.00016 0.00000 -0.00056 -0.00056 -1.03947 D63 1.10591 0.00003 0.00000 -0.00176 -0.00177 1.10414 D64 -0.17694 0.00001 0.00000 -0.01421 -0.01421 -0.19115 D65 2.00747 0.00001 0.00000 -0.01513 -0.01514 1.99233 D66 -2.26816 0.00000 0.00000 -0.01535 -0.01535 -2.28352 D67 -2.35998 0.00000 0.00000 -0.01521 -0.01520 -2.37518 D68 -0.17557 -0.00001 0.00000 -0.01613 -0.01613 -0.19171 D69 1.83198 -0.00002 0.00000 -0.01635 -0.01635 1.81564 D70 1.91156 0.00000 0.00000 -0.01565 -0.01564 1.89591 D71 -2.18722 0.00000 0.00000 -0.01657 -0.01657 -2.20380 D72 -0.17966 -0.00001 0.00000 -0.01679 -0.01679 -0.19645 D73 -0.01296 -0.00002 0.00000 -0.00927 -0.00927 -0.02223 D74 -1.57197 0.00033 0.00000 0.00128 0.00128 -1.57069 D75 1.64326 0.00055 0.00000 0.00111 0.00111 1.64437 D76 1.57093 -0.00042 0.00000 -0.01204 -0.01204 1.55889 D77 0.01192 -0.00006 0.00000 -0.00149 -0.00149 0.01043 D78 -3.05604 0.00015 0.00000 -0.00166 -0.00166 -3.05770 D79 -1.65685 -0.00052 0.00000 -0.01197 -0.01197 -1.66882 D80 3.06732 -0.00017 0.00000 -0.00142 -0.00141 3.06591 D81 -0.00064 0.00005 0.00000 -0.00159 -0.00158 -0.00223 D82 -1.83355 -0.00023 0.00000 -0.00294 -0.00292 -1.83647 D83 1.30171 -0.00006 0.00000 -0.00252 -0.00250 1.29920 D84 3.06332 -0.00018 0.00000 0.00172 0.00172 3.06503 D85 -0.08461 0.00000 0.00000 0.00214 0.00213 -0.08248 D86 0.00045 -0.00008 0.00000 0.00175 0.00175 0.00220 D87 3.13570 0.00009 0.00000 0.00217 0.00217 3.13787 D88 1.82995 0.00010 0.00000 0.00018 0.00017 1.83012 D89 -1.30796 -0.00006 0.00000 -0.00068 -0.00069 -1.30865 D90 0.00063 0.00000 0.00000 0.00092 0.00092 0.00155 D91 -3.13728 -0.00016 0.00000 0.00006 0.00007 -3.13721 D92 -3.07367 0.00019 0.00000 0.00081 0.00081 -3.07287 D93 0.07160 0.00003 0.00000 -0.00005 -0.00005 0.07155 D94 -0.00034 -0.00005 0.00000 0.00020 0.00019 -0.00015 D95 3.13834 0.00007 0.00000 0.00087 0.00087 3.13920 D96 -0.00004 0.00008 0.00000 -0.00115 -0.00114 -0.00118 D97 -3.13661 -0.00006 0.00000 -0.00148 -0.00147 -3.13808 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.039204 0.001800 NO RMS Displacement 0.010594 0.001200 NO Predicted change in Energy=-8.845895D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.625132 -0.775707 -0.760208 2 6 0 1.528748 -1.302529 0.016722 3 6 0 1.590767 1.379030 -0.025921 4 6 0 2.766418 0.793613 -0.618664 5 1 0 3.612912 -1.167340 -0.391647 6 1 0 2.525223 -1.056543 -1.842121 7 1 0 3.658625 0.937299 0.051412 8 1 0 3.003541 1.228000 -1.622501 9 6 0 1.231888 -0.724955 1.300680 10 1 0 0.291338 -1.134638 1.746384 11 1 0 2.074383 -0.909399 2.023179 12 6 0 1.123379 0.859293 1.234071 13 1 0 0.073412 1.177580 1.455657 14 1 0 1.775121 1.205556 2.082890 15 1 0 1.034146 2.152180 -0.566409 16 1 0 0.915142 -2.110891 -0.396734 17 6 0 -0.688665 -0.640442 -1.311397 18 1 0 -1.131618 -1.293186 -0.559771 19 6 0 -0.663754 0.716582 -1.371022 20 1 0 -1.073730 1.448539 -0.675788 21 6 0 -0.033464 1.107156 -2.665810 22 6 0 -0.077395 -1.164500 -2.568640 23 8 0 0.309415 -0.068372 -3.366178 24 8 0 0.232470 2.164955 -3.209117 25 8 0 0.147328 -2.274945 -3.017890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443336 0.000000 3 C 2.500396 2.682615 0.000000 4 C 1.582011 2.515820 1.440907 0.000000 5 H 1.124688 2.128094 3.272129 2.147889 0.000000 6 H 1.122224 2.123386 3.178648 2.231165 1.816375 7 H 2.158987 3.091021 2.115926 1.125025 2.151255 8 H 2.213952 3.356433 2.137243 1.119200 2.761157 9 C 2.488165 1.438841 2.513050 2.888722 2.954480 10 H 3.443607 2.133331 3.338878 3.929074 3.950330 11 H 2.840500 2.116161 3.109599 3.218462 2.874890 12 C 2.984231 2.513909 1.440888 2.477200 3.598330 13 H 3.903416 3.215505 2.130263 3.420894 4.630253 14 H 3.568070 3.258870 2.123950 2.907020 3.889916 15 H 3.337861 3.538317 1.095315 2.202090 4.207112 16 H 2.199749 1.095860 3.574007 3.451466 2.858020 17 C 3.362046 2.668179 3.305529 3.804469 4.430251 18 H 3.797516 2.722127 3.851897 4.421864 4.749175 19 C 3.662893 3.287812 2.707581 3.512556 4.774747 20 H 4.316941 3.849784 2.743484 3.896014 5.374772 21 C 3.774204 3.929766 3.111439 3.482592 4.862222 22 C 3.274941 3.046776 3.964560 3.965335 4.284586 23 O 3.557239 3.801833 3.859294 3.785329 4.579155 24 O 4.513256 4.910175 3.548998 3.874522 5.519938 25 O 3.672105 3.473152 4.938312 4.693821 4.487116 6 7 8 9 10 6 H 0.000000 7 H 2.974134 0.000000 8 H 2.344389 1.820886 0.000000 9 C 3.414654 3.195749 3.936721 0.000000 10 H 4.227731 4.301683 4.928234 1.118538 0.000000 11 H 3.894285 3.131770 4.326984 1.125088 1.818406 12 C 3.885685 2.798614 3.439616 1.589357 2.220477 13 H 4.677394 3.857900 4.250089 2.232874 2.340591 14 H 4.591890 2.783245 3.903773 2.152632 2.791300 15 H 3.761204 2.957284 2.418255 3.435554 4.087047 16 H 2.406897 4.125409 4.124574 2.214128 2.436218 17 C 3.283882 4.821353 4.149728 3.243241 3.248794 18 H 3.882384 5.319308 4.958358 3.061099 2.714460 19 C 3.679059 4.555765 3.711313 3.579033 3.749325 20 H 4.537425 4.815119 4.191544 3.734485 3.795146 21 C 3.450642 4.587338 3.213486 4.548713 4.959696 22 C 2.704275 5.023951 4.013902 4.108414 4.330853 23 O 2.865142 4.889633 3.461114 4.802252 5.222599 24 O 4.183712 4.886382 3.327773 5.448733 5.953803 25 O 2.919130 5.662891 4.730295 4.714741 4.900954 11 12 13 14 15 11 H 0.000000 12 C 2.157632 0.000000 13 H 2.946430 1.119302 0.000000 14 H 2.136857 1.124793 1.813841 0.000000 15 H 4.142623 2.218389 2.441640 2.909283 0.000000 16 H 2.939967 3.394832 3.867028 4.229293 4.268107 17 C 4.338914 3.465850 3.397433 4.582481 3.364792 18 H 4.134896 3.596671 3.408625 4.655802 4.069536 19 C 4.654225 3.162391 2.957371 4.256373 2.364574 20 H 4.770211 2.970195 2.435654 3.973072 2.224909 21 C 5.522330 4.075388 4.123453 5.082402 2.576694 22 C 5.077404 4.471936 4.658653 5.539469 4.030487 23 O 5.733028 4.762919 4.985798 5.784767 3.646203 24 O 6.342021 4.715972 4.770778 5.595137 2.761658 25 O 5.566923 5.371713 5.651372 6.386043 5.137669 16 17 18 19 20 16 H 0.000000 17 C 2.360303 0.000000 18 H 2.210079 1.089598 0.000000 19 C 3.381827 1.358561 2.217249 0.000000 20 H 4.086934 2.217231 2.744789 1.089584 0.000000 21 C 4.050233 2.306039 3.376830 1.492075 2.271317 22 C 2.568650 1.492966 2.272334 2.305770 3.376914 23 O 3.654640 2.354900 3.384179 2.354540 3.384126 24 O 5.163178 3.509998 4.564922 2.505912 2.938906 25 O 2.736222 2.506512 2.939711 3.509880 4.565168 21 22 23 24 25 21 C 0.000000 22 C 2.274158 0.000000 23 O 1.410655 1.409676 0.000000 24 O 1.218542 3.404630 2.240165 0.000000 25 O 3.405180 1.218775 2.239764 4.444832 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184822 0.766636 1.442178 2 6 0 1.376003 1.343564 0.133047 3 6 0 1.440842 -1.338219 0.117030 4 6 0 1.418544 -0.797981 1.452641 5 1 0 1.944121 1.155233 2.175241 6 1 0 0.164525 1.005488 1.843835 7 1 0 2.419976 -0.930379 1.947906 8 1 0 0.638514 -1.276485 2.096996 9 6 0 2.408401 0.823397 -0.723600 10 1 0 2.376076 1.267232 -1.749804 11 1 0 3.425338 1.021799 -0.285081 12 6 0 2.344915 -0.760081 -0.844514 13 1 0 2.083744 -1.050586 -1.893434 14 1 0 3.404676 -1.083424 -0.650824 15 1 0 0.730777 -2.122501 -0.166563 16 1 0 0.709734 2.145383 -0.204711 17 6 0 -0.782564 0.667958 -1.282341 18 1 0 -0.326096 1.358113 -1.991247 19 6 0 -0.786674 -0.690594 -1.279305 20 1 0 -0.327048 -1.386654 -1.980331 21 6 0 -1.652840 -1.143973 -0.152145 22 6 0 -1.649320 1.130174 -0.158046 23 8 0 -2.159447 -0.003790 0.506094 24 8 0 -1.990534 -2.227291 0.291961 25 8 0 -1.982159 2.217519 0.280489 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1494112 0.7298676 0.5984855 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.3737901600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001314 -0.001355 0.000724 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.679820801446E-02 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026470 -0.000046480 0.000205301 2 6 0.000270221 -0.000191559 -0.000033530 3 6 -0.000226612 -0.000243383 -0.000135098 4 6 0.000055018 0.000172290 0.000096734 5 1 -0.000043479 0.000005357 0.000117363 6 1 0.000319266 -0.000089836 0.000123003 7 1 0.000118913 0.000173484 -0.000195165 8 1 -0.000016289 -0.000202653 0.000163809 9 6 0.000112317 0.000026252 -0.000015594 10 1 0.000030522 -0.000047869 0.000012093 11 1 0.000018847 0.000063843 -0.000007975 12 6 0.000115421 -0.000181724 -0.000058445 13 1 0.000018442 0.000024256 0.000042386 14 1 0.000030635 -0.000017885 -0.000016369 15 1 -0.000061117 0.000263955 0.000419827 16 1 -0.000345578 0.000192771 0.000163303 17 6 -0.000367586 -0.000024725 -0.000352176 18 1 0.000223317 -0.000061905 0.000053351 19 6 0.000305701 -0.000009040 -0.000092841 20 1 0.000048299 0.000125123 -0.000114078 21 6 -0.000176098 -0.000204612 -0.000065249 22 6 -0.000034093 0.000077789 0.000023495 23 8 -0.000278303 0.000041506 -0.000223017 24 8 -0.000059192 0.000199732 -0.000091849 25 8 -0.000032099 -0.000044685 -0.000019280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419827 RMS 0.000156840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491456 RMS 0.000125484 Search for a saddle point. Step number 72 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00572 0.00121 0.00195 0.00234 0.00497 Eigenvalues --- 0.00881 0.01241 0.01510 0.01937 0.02141 Eigenvalues --- 0.02559 0.02997 0.03160 0.03298 0.03568 Eigenvalues --- 0.03699 0.03759 0.03908 0.04087 0.04471 Eigenvalues --- 0.04647 0.05048 0.05133 0.05569 0.05789 Eigenvalues --- 0.06141 0.06408 0.06649 0.06924 0.07398 Eigenvalues --- 0.07552 0.08239 0.08656 0.09429 0.10052 Eigenvalues --- 0.11315 0.12652 0.13046 0.14446 0.16935 Eigenvalues --- 0.17666 0.21802 0.24796 0.26438 0.28747 Eigenvalues --- 0.31387 0.31649 0.31812 0.31968 0.33104 Eigenvalues --- 0.33674 0.34617 0.35071 0.35393 0.35439 Eigenvalues --- 0.36005 0.37747 0.38238 0.38901 0.39898 Eigenvalues --- 0.43253 0.46446 0.47237 0.49930 0.58989 Eigenvalues --- 0.66139 0.86988 1.19435 1.22035 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D40 D51 1 -0.54267 -0.43254 -0.22178 -0.19790 0.19568 D42 D49 A12 D50 A18 1 -0.18722 0.18299 0.16865 0.15541 0.14709 RFO step: Lambda0=1.811470611D-07 Lambda=-9.66355712D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00372111 RMS(Int)= 0.00000938 Iteration 2 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72751 -0.00006 0.00000 -0.00005 -0.00005 2.72746 R2 2.98957 0.00010 0.00000 0.00048 0.00049 2.99005 R3 2.12535 0.00000 0.00000 0.00004 0.00004 2.12540 R4 2.12070 -0.00012 0.00000 -0.00032 -0.00032 2.12038 R5 2.71902 -0.00011 0.00000 0.00015 0.00015 2.71917 R6 2.07087 -0.00001 0.00000 -0.00020 -0.00020 2.07067 R7 5.04213 0.00044 0.00000 0.00143 0.00143 5.04355 R8 2.72292 0.00011 0.00000 -0.00013 -0.00013 2.72279 R9 2.72288 -0.00009 0.00000 0.00019 0.00019 2.72308 R10 2.06985 0.00001 0.00000 0.00012 0.00012 2.06997 R11 5.11659 0.00036 0.00000 -0.00324 -0.00324 5.11335 R12 2.12599 0.00000 0.00000 -0.00007 -0.00007 2.12592 R13 2.11498 -0.00023 0.00000 0.00005 0.00005 2.11503 R14 2.11373 0.00000 0.00000 -0.00017 -0.00017 2.11356 R15 2.12611 0.00000 0.00000 0.00008 0.00008 2.12619 R16 3.00345 -0.00019 0.00000 -0.00054 -0.00054 3.00291 R17 2.11517 0.00000 0.00000 0.00018 0.00018 2.11536 R18 2.12555 0.00000 0.00000 -0.00006 -0.00006 2.12549 R19 2.05904 -0.00002 0.00000 -0.00004 -0.00004 2.05901 R20 2.56731 0.00018 0.00000 0.00004 0.00003 2.56734 R21 2.82130 0.00001 0.00000 -0.00001 -0.00001 2.82129 R22 2.05901 -0.00001 0.00000 0.00000 0.00000 2.05901 R23 2.81961 0.00004 0.00000 0.00002 0.00002 2.81964 R24 2.66575 0.00000 0.00000 0.00002 0.00002 2.66577 R25 2.30271 0.00020 0.00000 0.00000 0.00000 2.30271 R26 2.66390 0.00008 0.00000 0.00003 0.00003 2.66393 R27 2.30315 0.00004 0.00000 0.00002 0.00002 2.30317 A1 1.96249 0.00000 0.00000 -0.00034 -0.00035 1.96214 A2 1.94298 -0.00006 0.00000 -0.00066 -0.00066 1.94232 A3 1.93905 0.00009 0.00000 0.00085 0.00085 1.93990 A4 1.81076 0.00008 0.00000 -0.00039 -0.00039 1.81037 A5 1.92032 -0.00006 0.00000 -0.00005 -0.00005 1.92027 A6 1.88281 -0.00006 0.00000 0.00054 0.00054 1.88335 A7 2.08352 -0.00013 0.00000 -0.00206 -0.00207 2.08145 A8 2.08459 0.00023 0.00000 0.00079 0.00079 2.08538 A9 1.84707 0.00020 0.00000 0.00033 0.00033 1.84741 A10 2.11444 -0.00010 0.00000 0.00131 0.00131 2.11575 A11 1.74478 -0.00002 0.00000 0.00131 0.00131 1.74609 A12 1.08140 -0.00009 0.00000 -0.00002 -0.00002 1.08137 A13 2.06898 -0.00018 0.00000 0.00143 0.00142 2.07041 A14 2.09258 0.00026 0.00000 -0.00070 -0.00070 2.09187 A15 1.95586 0.00018 0.00000 -0.00033 -0.00033 1.95553 A16 2.11914 -0.00007 0.00000 -0.00075 -0.00074 2.11840 A17 1.64694 0.00002 0.00000 -0.00120 -0.00120 1.64574 A18 1.05228 -0.00002 0.00000 0.00075 0.00075 1.05303 A19 1.94654 -0.00003 0.00000 0.00051 0.00051 1.94705 A20 1.82431 0.00008 0.00000 -0.00012 -0.00012 1.82419 A21 1.90042 -0.00008 0.00000 -0.00017 -0.00017 1.90025 A22 1.92853 -0.00002 0.00000 0.00053 0.00053 1.92907 A23 1.96508 0.00013 0.00000 -0.00057 -0.00057 1.96451 A24 1.89296 -0.00008 0.00000 -0.00018 -0.00018 1.89279 A25 1.96280 0.00000 0.00000 0.00104 0.00105 1.96385 A26 1.93130 -0.00002 0.00000 -0.00073 -0.00072 1.93057 A27 1.95715 0.00004 0.00000 -0.00081 -0.00082 1.95633 A28 1.88992 0.00001 0.00000 0.00035 0.00035 1.89028 A29 1.90115 -0.00003 0.00000 0.00004 0.00005 1.90120 A30 1.81465 0.00000 0.00000 0.00005 0.00005 1.81471 A31 1.95417 0.00007 0.00000 0.00020 0.00019 1.95436 A32 1.95500 -0.00003 0.00000 -0.00097 -0.00097 1.95403 A33 1.94004 -0.00001 0.00000 0.00079 0.00079 1.94083 A34 1.91686 -0.00003 0.00000 0.00028 0.00028 1.91714 A35 1.80870 -0.00002 0.00000 0.00009 0.00009 1.80880 A36 1.88242 0.00001 0.00000 -0.00031 -0.00031 1.88211 A37 1.41601 -0.00027 0.00000 -0.00040 -0.00039 1.41561 A38 1.82809 -0.00001 0.00000 0.00124 0.00124 1.82933 A39 1.56260 0.00041 0.00000 -0.00104 -0.00104 1.56156 A40 2.26026 0.00005 0.00000 0.00007 0.00006 2.26032 A41 2.13775 0.00000 0.00000 -0.00001 -0.00001 2.13774 A42 1.88195 -0.00006 0.00000 -0.00004 -0.00004 1.88191 A43 1.81095 -0.00006 0.00000 -0.00114 -0.00114 1.80981 A44 1.40195 -0.00019 0.00000 -0.00001 -0.00001 1.40194 A45 1.58612 0.00048 0.00000 0.00214 0.00214 1.58826 A46 2.26025 0.00005 0.00000 0.00028 0.00027 2.26052 A47 1.88315 -0.00001 0.00000 0.00003 0.00003 1.88318 A48 2.13744 -0.00006 0.00000 -0.00037 -0.00037 2.13707 A49 1.89165 0.00003 0.00000 -0.00001 -0.00001 1.89165 A50 2.35511 -0.00007 0.00000 0.00001 0.00001 2.35512 A51 2.03642 0.00004 0.00000 0.00000 0.00000 2.03642 A52 1.89213 0.00006 0.00000 0.00005 0.00005 1.89218 A53 2.35423 -0.00005 0.00000 0.00004 0.00004 2.35427 A54 2.03680 -0.00001 0.00000 -0.00008 -0.00008 2.03672 A55 1.87589 -0.00002 0.00000 -0.00003 -0.00002 1.87586 D1 -0.63822 -0.00016 0.00000 -0.00377 -0.00376 -0.64198 D2 2.46551 -0.00010 0.00000 -0.00278 -0.00278 2.46274 D3 1.30739 -0.00011 0.00000 -0.00296 -0.00296 1.30442 D4 1.38515 -0.00010 0.00000 -0.00490 -0.00490 1.38025 D5 -1.79430 -0.00003 0.00000 -0.00391 -0.00391 -1.79822 D6 -2.95243 -0.00005 0.00000 -0.00410 -0.00410 -2.95653 D7 -2.79919 -0.00015 0.00000 -0.00409 -0.00408 -2.80327 D8 0.30454 -0.00009 0.00000 -0.00310 -0.00310 0.30145 D9 -0.85358 -0.00010 0.00000 -0.00328 -0.00328 -0.85687 D10 -0.25022 0.00006 0.00000 0.00185 0.00185 -0.24836 D11 1.83388 0.00006 0.00000 0.00268 0.00268 1.83656 D12 -2.42923 -0.00003 0.00000 0.00235 0.00235 -2.42688 D13 -2.35169 0.00008 0.00000 0.00307 0.00307 -2.34862 D14 -0.26759 0.00009 0.00000 0.00390 0.00390 -0.26369 D15 1.75249 0.00000 0.00000 0.00356 0.00356 1.75605 D16 1.92112 0.00013 0.00000 0.00267 0.00267 1.92380 D17 -2.27797 0.00014 0.00000 0.00350 0.00350 -2.27446 D18 -0.25788 0.00005 0.00000 0.00316 0.00316 -0.25472 D19 3.02151 0.00014 0.00000 0.00798 0.00797 3.02948 D20 -1.14561 0.00013 0.00000 0.00863 0.00863 -1.13697 D21 0.87181 0.00015 0.00000 0.00774 0.00774 0.87955 D22 -0.08155 0.00007 0.00000 0.00698 0.00698 -0.07457 D23 2.03452 0.00006 0.00000 0.00764 0.00764 2.04216 D24 -2.23125 0.00008 0.00000 0.00675 0.00675 -2.22450 D25 1.02083 -0.00003 0.00000 0.00758 0.00758 1.02841 D26 3.13690 -0.00004 0.00000 0.00824 0.00824 -3.13805 D27 -1.12887 -0.00002 0.00000 0.00735 0.00735 -1.12152 D28 2.99838 0.00005 0.00000 0.00308 0.00309 3.00146 D29 -1.03930 0.00004 0.00000 0.00308 0.00308 -1.03621 D30 0.85136 0.00010 0.00000 0.00285 0.00285 0.85421 D31 -1.11050 -0.00003 0.00000 0.00152 0.00152 -1.10898 D32 1.13501 -0.00003 0.00000 0.00152 0.00152 1.13653 D33 3.02566 0.00002 0.00000 0.00129 0.00129 3.02695 D34 0.98553 -0.00012 0.00000 0.00234 0.00234 0.98788 D35 -3.05214 -0.00012 0.00000 0.00234 0.00234 -3.04980 D36 -1.16149 -0.00007 0.00000 0.00211 0.00211 -1.15938 D37 0.93706 0.00005 0.00000 -0.00379 -0.00380 0.93327 D38 -1.08412 -0.00002 0.00000 -0.00429 -0.00429 -1.08840 D39 3.07949 0.00002 0.00000 -0.00405 -0.00405 3.07544 D40 -2.12991 -0.00010 0.00000 -0.00346 -0.00346 -2.13337 D41 2.13210 -0.00017 0.00000 -0.00396 -0.00396 2.12814 D42 0.01252 -0.00014 0.00000 -0.00372 -0.00372 0.00880 D43 -0.95303 0.00001 0.00000 -0.00287 -0.00287 -0.95591 D44 -2.97421 -0.00006 0.00000 -0.00337 -0.00337 -2.97758 D45 1.18940 -0.00003 0.00000 -0.00313 -0.00313 1.18627 D46 -0.70177 -0.00013 0.00000 0.00752 0.00752 -0.69424 D47 -2.86402 -0.00014 0.00000 0.00774 0.00774 -2.85628 D48 1.31193 -0.00012 0.00000 0.00826 0.00826 1.32019 D49 2.36402 0.00004 0.00000 0.00719 0.00719 2.37121 D50 0.20177 0.00004 0.00000 0.00741 0.00741 0.20918 D51 -1.90547 0.00005 0.00000 0.00792 0.00792 -1.89754 D52 1.35870 0.00003 0.00000 0.00687 0.00687 1.36557 D53 -0.80355 0.00003 0.00000 0.00709 0.00709 -0.79646 D54 -2.91079 0.00004 0.00000 0.00761 0.00761 -2.90318 D55 1.03166 -0.00006 0.00000 0.00346 0.00346 1.03512 D56 -3.00866 -0.00003 0.00000 0.00377 0.00377 -3.00489 D57 -0.86505 -0.00017 0.00000 0.00298 0.00298 -0.86206 D58 -1.11912 0.00007 0.00000 0.00260 0.00260 -1.11652 D59 1.12375 0.00009 0.00000 0.00291 0.00291 1.12666 D60 -3.01583 -0.00004 0.00000 0.00212 0.00212 -3.01370 D61 3.00084 0.00016 0.00000 0.00294 0.00294 3.00378 D62 -1.03947 0.00018 0.00000 0.00324 0.00324 -1.03623 D63 1.10414 0.00005 0.00000 0.00246 0.00246 1.10660 D64 -0.19115 0.00003 0.00000 -0.00915 -0.00915 -0.20030 D65 1.99233 0.00003 0.00000 -0.01006 -0.01006 1.98226 D66 -2.28352 0.00002 0.00000 -0.01025 -0.01025 -2.29377 D67 -2.37518 0.00002 0.00000 -0.00996 -0.00996 -2.38514 D68 -0.19171 0.00002 0.00000 -0.01087 -0.01087 -0.20258 D69 1.81564 0.00001 0.00000 -0.01106 -0.01106 1.80458 D70 1.89591 0.00003 0.00000 -0.01041 -0.01041 1.88550 D71 -2.20380 0.00003 0.00000 -0.01132 -0.01132 -2.21512 D72 -0.19645 0.00001 0.00000 -0.01151 -0.01151 -0.20796 D73 -0.02223 -0.00001 0.00000 -0.00256 -0.00256 -0.02479 D74 -1.57069 0.00029 0.00000 -0.00167 -0.00167 -1.57236 D75 1.64437 0.00049 0.00000 -0.00063 -0.00063 1.64374 D76 1.55889 -0.00036 0.00000 -0.00204 -0.00204 1.55685 D77 0.01043 -0.00007 0.00000 -0.00115 -0.00115 0.00928 D78 -3.05770 0.00014 0.00000 -0.00011 -0.00011 -3.05781 D79 -1.66882 -0.00044 0.00000 -0.00185 -0.00185 -1.67067 D80 3.06591 -0.00014 0.00000 -0.00095 -0.00095 3.06495 D81 -0.00223 0.00006 0.00000 0.00009 0.00009 -0.00214 D82 -1.83647 -0.00022 0.00000 -0.00071 -0.00071 -1.83718 D83 1.29920 -0.00005 0.00000 -0.00029 -0.00029 1.29892 D84 3.06503 -0.00016 0.00000 0.00044 0.00044 3.06547 D85 -0.08248 0.00001 0.00000 0.00086 0.00086 -0.08162 D86 0.00220 -0.00010 0.00000 0.00025 0.00025 0.00245 D87 3.13787 0.00007 0.00000 0.00067 0.00067 3.13854 D88 1.83012 0.00009 0.00000 -0.00088 -0.00088 1.82923 D89 -1.30865 -0.00004 0.00000 -0.00106 -0.00106 -1.30971 D90 0.00155 -0.00001 0.00000 -0.00040 -0.00040 0.00115 D91 -3.13721 -0.00013 0.00000 -0.00058 -0.00058 -3.13779 D92 -3.07287 0.00017 0.00000 0.00052 0.00052 -3.07235 D93 0.07155 0.00005 0.00000 0.00034 0.00034 0.07189 D94 -0.00015 -0.00005 0.00000 0.00056 0.00055 0.00041 D95 3.13920 0.00005 0.00000 0.00070 0.00070 3.13990 D96 -0.00118 0.00009 0.00000 -0.00050 -0.00050 -0.00169 D97 -3.13808 -0.00004 0.00000 -0.00084 -0.00083 -3.13892 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.018818 0.001800 NO RMS Displacement 0.003722 0.001200 NO Predicted change in Energy=-4.754696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.625718 -0.776624 -0.759852 2 6 0 1.528832 -1.303675 0.016163 3 6 0 1.590220 1.378055 -0.024967 4 6 0 2.765620 0.793094 -0.618492 5 1 0 3.613078 -1.167048 -0.388820 6 1 0 2.528074 -1.057762 -1.841719 7 1 0 3.658726 0.937564 0.050158 8 1 0 3.001051 1.227541 -1.622732 9 6 0 1.235508 -0.726820 1.301347 10 1 0 0.299316 -1.139989 1.752743 11 1 0 2.083124 -0.906723 2.019056 12 6 0 1.119797 0.856572 1.233290 13 1 0 0.067151 1.170277 1.449113 14 1 0 1.765163 1.206487 2.085434 15 1 0 1.035100 2.153098 -0.564415 16 1 0 0.914034 -2.110679 -0.397896 17 6 0 -0.689060 -0.637037 -1.310395 18 1 0 -1.132369 -1.288183 -0.557622 19 6 0 -0.662379 0.719886 -1.371936 20 1 0 -1.071669 1.453576 -0.678126 21 6 0 -0.032264 1.107850 -2.667607 22 6 0 -0.079038 -1.163609 -2.567190 23 8 0 0.309177 -0.069106 -3.366302 24 8 0 0.234323 2.164543 -3.212739 25 8 0 0.143531 -2.274950 -3.015316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443308 0.000000 3 C 2.500991 2.682748 0.000000 4 C 1.582268 2.515725 1.440839 0.000000 5 H 1.124712 2.127618 3.271375 2.147811 0.000000 6 H 1.122056 2.123837 3.180151 2.231228 1.816616 7 H 2.159088 3.092047 2.116221 1.124990 2.150390 8 H 2.214072 3.355661 2.136809 1.119227 2.762458 9 C 2.486705 1.438923 2.513052 2.887415 2.950136 10 H 3.443444 2.134060 3.341741 3.929659 3.945636 11 H 2.834371 2.115748 3.105028 3.211206 2.864681 12 C 2.984584 2.513042 1.440990 2.478277 3.597601 13 H 3.900797 3.210966 2.129748 3.420379 4.627601 14 H 3.573365 3.261694 2.124579 2.912563 3.894919 15 H 3.339392 3.539792 1.095379 2.201644 4.207158 16 H 2.200131 1.095754 3.573174 3.450932 2.859259 17 C 3.363084 2.668934 3.302732 3.802475 4.431547 18 H 3.798132 2.722400 3.847732 4.419246 4.749994 19 C 3.664119 3.289837 2.705867 3.510586 4.775623 20 H 4.318696 3.853190 2.741892 3.894172 5.375707 21 C 3.775664 3.931297 3.112717 3.482255 4.863800 22 C 3.275963 3.046076 3.963505 3.964617 4.286844 23 O 3.558163 3.801682 3.860034 3.785229 4.581118 24 O 4.515074 4.912240 3.552310 3.875365 5.521776 25 O 3.673330 3.471642 4.937564 4.693933 4.490399 6 7 8 9 10 6 H 0.000000 7 H 2.973028 0.000000 8 H 2.343986 1.820764 0.000000 9 C 3.414544 3.194938 3.935341 0.000000 10 H 4.230163 4.301238 4.929341 1.118446 0.000000 11 H 3.889264 3.124176 4.319756 1.125132 1.818599 12 C 3.886335 2.802235 3.439999 1.589073 2.220198 13 H 4.674385 3.861430 4.248210 2.232907 2.341671 14 H 4.596889 2.792892 3.908754 2.152441 2.786636 15 H 3.764319 2.956119 2.416952 3.437319 4.093290 16 H 2.407984 4.126241 4.123054 2.214913 2.438312 17 C 3.287744 4.820136 4.146218 3.245492 3.257708 18 H 3.885980 5.317700 4.954643 3.062309 2.722034 19 C 3.682352 4.554304 3.706931 3.583487 3.761331 20 H 4.540805 4.813865 4.186935 3.741057 3.809895 21 C 3.453591 4.586791 3.210466 4.552566 4.970133 22 C 2.708236 5.023576 4.012050 4.109063 4.336535 23 O 2.867977 4.889280 3.459409 4.803917 5.229867 24 O 4.186196 4.886564 3.325791 5.453378 5.964912 25 O 2.923170 5.663388 4.729921 4.714096 4.903753 11 12 13 14 15 11 H 0.000000 12 C 2.157461 0.000000 13 H 2.950070 1.119399 0.000000 14 H 2.138028 1.124761 1.813687 0.000000 15 H 4.139467 2.218084 2.440729 2.907020 0.000000 16 H 2.942437 3.392298 3.859188 4.230241 4.268745 17 C 4.340849 3.460226 3.384246 4.577493 3.363638 18 H 4.138136 3.588815 3.392618 4.648098 4.066987 19 C 4.656444 3.159436 2.948454 4.252428 2.363815 20 H 4.774779 2.968576 2.429468 3.968114 2.222776 21 C 5.522516 4.075215 4.118393 5.082507 2.579772 22 C 5.076868 4.467884 4.647482 5.537630 4.031495 23 O 5.731541 4.761326 4.978239 5.785193 3.649071 24 O 6.342115 4.718265 4.769631 5.597498 2.766766 25 O 5.565875 5.367511 5.639730 6.384962 5.139010 16 17 18 19 20 16 H 0.000000 17 C 2.360971 0.000000 18 H 2.211284 1.089579 0.000000 19 C 3.383183 1.358579 2.217282 0.000000 20 H 4.089677 2.217389 2.745077 1.089583 0.000000 21 C 4.050431 2.306086 3.376869 1.492087 2.271106 22 C 2.566899 1.492963 2.272310 2.305747 3.376912 23 O 3.653123 2.354947 3.384212 2.354554 3.384018 24 O 5.163611 3.510043 4.564955 2.505926 2.938597 25 O 2.733413 2.506536 2.939709 3.509876 4.565202 21 22 23 24 25 21 C 0.000000 22 C 2.274158 0.000000 23 O 1.410667 1.409690 0.000000 24 O 1.218540 3.404633 2.240172 0.000000 25 O 3.405164 1.218784 2.239728 4.444809 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.187034 0.764144 1.443205 2 6 0 1.378093 1.341992 0.134494 3 6 0 1.439123 -1.339992 0.115042 4 6 0 1.417135 -0.801283 1.451203 5 1 0 1.949163 1.149657 2.174995 6 1 0 0.168253 1.004786 1.847171 7 1 0 2.417516 -0.936763 1.947676 8 1 0 0.635181 -1.278932 2.093906 9 6 0 2.412118 0.821342 -0.720033 10 1 0 2.387450 1.269690 -1.744385 11 1 0 3.427573 1.012712 -0.274892 12 6 0 2.341205 -0.760982 -0.847999 13 1 0 2.072937 -1.045752 -1.896805 14 1 0 3.400620 -1.089809 -0.661986 15 1 0 0.729253 -2.124627 -0.168308 16 1 0 0.712219 2.143940 -0.203394 17 6 0 -0.780531 0.666994 -1.282521 18 1 0 -0.321964 1.355349 -1.991792 19 6 0 -0.788041 -0.691557 -1.278151 20 1 0 -0.330672 -1.389682 -1.978598 21 6 0 -1.655863 -1.141700 -0.150950 22 6 0 -1.646560 1.132424 -0.158996 23 8 0 -2.159513 0.000386 0.506283 24 8 0 -1.996858 -2.223741 0.293740 25 8 0 -1.977356 2.220997 0.278058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1495453 0.7297708 0.5983950 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.3693983824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000086 -0.000021 0.000880 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.680499446776E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030832 0.000019451 0.000219870 2 6 0.000330851 -0.000162542 0.000001895 3 6 -0.000245043 -0.000239405 -0.000190825 4 6 0.000053645 0.000173768 0.000104444 5 1 -0.000036673 -0.000018371 0.000067904 6 1 0.000296079 -0.000094329 0.000087401 7 1 0.000097013 0.000161198 -0.000162713 8 1 0.000012413 -0.000188371 0.000162989 9 6 0.000093603 0.000013024 -0.000033956 10 1 0.000003752 -0.000029796 -0.000024092 11 1 -0.000009828 0.000032143 0.000021473 12 6 0.000119319 -0.000157151 -0.000041269 13 1 0.000031353 0.000046179 0.000081342 14 1 0.000065051 -0.000031489 -0.000031137 15 1 -0.000075635 0.000244044 0.000406658 16 1 -0.000354022 0.000172038 0.000204221 17 6 -0.000339126 -0.000032305 -0.000376280 18 1 0.000221329 -0.000064957 0.000058840 19 6 0.000293492 -0.000007404 -0.000108359 20 1 0.000037729 0.000104260 -0.000092998 21 6 -0.000147580 -0.000229001 -0.000071696 22 6 -0.000041928 0.000078286 0.000007701 23 8 -0.000300852 0.000059007 -0.000206707 24 8 -0.000049047 0.000196442 -0.000079213 25 8 -0.000025064 -0.000044720 -0.000005494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406658 RMS 0.000155864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477778 RMS 0.000121473 Search for a saddle point. Step number 73 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00553 0.00116 0.00198 0.00211 0.00492 Eigenvalues --- 0.00883 0.01235 0.01509 0.01934 0.02138 Eigenvalues --- 0.02557 0.02991 0.03157 0.03288 0.03560 Eigenvalues --- 0.03695 0.03756 0.03901 0.04082 0.04470 Eigenvalues --- 0.04641 0.05045 0.05125 0.05561 0.05770 Eigenvalues --- 0.06139 0.06406 0.06644 0.06923 0.07392 Eigenvalues --- 0.07551 0.08217 0.08645 0.09420 0.10047 Eigenvalues --- 0.11304 0.12648 0.13038 0.14443 0.16928 Eigenvalues --- 0.17661 0.21697 0.24699 0.26437 0.28745 Eigenvalues --- 0.31369 0.31648 0.31811 0.31968 0.33101 Eigenvalues --- 0.33673 0.34600 0.35066 0.35392 0.35428 Eigenvalues --- 0.35991 0.37746 0.38208 0.38900 0.39853 Eigenvalues --- 0.43219 0.46437 0.47230 0.49766 0.58977 Eigenvalues --- 0.65911 0.85218 1.19411 1.21806 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D40 D51 1 -0.54110 -0.43505 -0.21422 -0.19086 0.18312 D42 D49 A12 D23 A18 1 -0.17990 0.17225 0.16914 -0.15003 0.14788 RFO step: Lambda0=2.216110309D-07 Lambda=-1.01108584D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00467962 RMS(Int)= 0.00001094 Iteration 2 RMS(Cart)= 0.00001435 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72746 -0.00003 0.00000 -0.00024 -0.00024 2.72722 R2 2.99005 0.00009 0.00000 0.00068 0.00068 2.99074 R3 2.12540 0.00000 0.00000 0.00005 0.00005 2.12544 R4 2.12038 -0.00009 0.00000 -0.00020 -0.00020 2.12018 R5 2.71917 -0.00012 0.00000 0.00021 0.00021 2.71938 R6 2.07067 -0.00001 0.00000 -0.00018 -0.00018 2.07049 R7 5.04355 0.00043 0.00000 0.00139 0.00139 5.04495 R8 2.72279 0.00010 0.00000 -0.00025 -0.00025 2.72254 R9 2.72308 -0.00007 0.00000 0.00013 0.00013 2.72321 R10 2.06997 0.00001 0.00000 0.00015 0.00015 2.07012 R11 5.11335 0.00035 0.00000 -0.00220 -0.00220 5.11115 R12 2.12592 0.00000 0.00000 -0.00007 -0.00007 2.12585 R13 2.11503 -0.00022 0.00000 0.00011 0.00011 2.11515 R14 2.11356 0.00000 0.00000 -0.00010 -0.00010 2.11346 R15 2.12619 0.00000 0.00000 0.00008 0.00008 2.12627 R16 3.00291 -0.00017 0.00000 -0.00061 -0.00061 3.00230 R17 2.11536 0.00000 0.00000 0.00016 0.00016 2.11551 R18 2.12549 0.00000 0.00000 -0.00002 -0.00002 2.12547 R19 2.05901 -0.00001 0.00000 -0.00001 -0.00001 2.05899 R20 2.56734 0.00016 0.00000 -0.00001 -0.00001 2.56733 R21 2.82129 0.00000 0.00000 0.00000 0.00000 2.82129 R22 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R23 2.81964 0.00004 0.00000 0.00005 0.00005 2.81968 R24 2.66577 -0.00002 0.00000 -0.00001 -0.00001 2.66576 R25 2.30271 0.00020 0.00000 0.00002 0.00002 2.30272 R26 2.66393 0.00007 0.00000 0.00001 0.00000 2.66393 R27 2.30317 0.00004 0.00000 0.00001 0.00001 2.30317 A1 1.96214 -0.00001 0.00000 -0.00015 -0.00016 1.96198 A2 1.94232 -0.00006 0.00000 -0.00081 -0.00080 1.94152 A3 1.93990 0.00009 0.00000 0.00100 0.00101 1.94090 A4 1.81037 0.00009 0.00000 -0.00036 -0.00035 1.81001 A5 1.92027 -0.00005 0.00000 -0.00026 -0.00025 1.92002 A6 1.88335 -0.00007 0.00000 0.00049 0.00048 1.88384 A7 2.08145 -0.00011 0.00000 -0.00163 -0.00163 2.07981 A8 2.08538 0.00023 0.00000 0.00100 0.00100 2.08638 A9 1.84741 0.00018 0.00000 -0.00126 -0.00126 1.84615 A10 2.11575 -0.00012 0.00000 0.00066 0.00066 2.11641 A11 1.74609 -0.00002 0.00000 0.00321 0.00321 1.74930 A12 1.08137 -0.00009 0.00000 -0.00083 -0.00083 1.08055 A13 2.07041 -0.00017 0.00000 0.00174 0.00174 2.07215 A14 2.09187 0.00025 0.00000 -0.00049 -0.00049 2.09139 A15 1.95553 0.00017 0.00000 -0.00284 -0.00284 1.95269 A16 2.11840 -0.00007 0.00000 -0.00122 -0.00122 2.11717 A17 1.64574 0.00003 0.00000 0.00158 0.00158 1.64732 A18 1.05303 -0.00002 0.00000 0.00053 0.00053 1.05356 A19 1.94705 -0.00003 0.00000 0.00108 0.00107 1.94812 A20 1.82419 0.00008 0.00000 -0.00032 -0.00031 1.82388 A21 1.90025 -0.00008 0.00000 -0.00010 -0.00009 1.90016 A22 1.92907 -0.00003 0.00000 0.00055 0.00055 1.92962 A23 1.96451 0.00013 0.00000 -0.00096 -0.00096 1.96355 A24 1.89279 -0.00008 0.00000 -0.00023 -0.00023 1.89255 A25 1.96385 0.00000 0.00000 0.00062 0.00063 1.96447 A26 1.93057 -0.00002 0.00000 -0.00066 -0.00066 1.92991 A27 1.95633 0.00004 0.00000 -0.00039 -0.00040 1.95593 A28 1.89028 0.00001 0.00000 0.00010 0.00010 1.89037 A29 1.90120 -0.00004 0.00000 0.00015 0.00015 1.90136 A30 1.81471 0.00001 0.00000 0.00015 0.00015 1.81486 A31 1.95436 0.00007 0.00000 0.00042 0.00041 1.95477 A32 1.95403 -0.00002 0.00000 -0.00085 -0.00085 1.95318 A33 1.94083 -0.00001 0.00000 0.00045 0.00045 1.94129 A34 1.91714 -0.00002 0.00000 0.00003 0.00003 1.91717 A35 1.80880 -0.00002 0.00000 0.00028 0.00028 1.80908 A36 1.88211 0.00001 0.00000 -0.00026 -0.00026 1.88185 A37 1.41561 -0.00027 0.00000 -0.00095 -0.00095 1.41467 A38 1.82933 -0.00001 0.00000 0.00146 0.00145 1.83079 A39 1.56156 0.00041 0.00000 -0.00040 -0.00040 1.56116 A40 2.26032 0.00005 0.00000 0.00014 0.00014 2.26046 A41 2.13774 0.00000 0.00000 -0.00014 -0.00014 2.13760 A42 1.88191 -0.00005 0.00000 0.00000 0.00000 1.88190 A43 1.80981 -0.00006 0.00000 -0.00128 -0.00128 1.80852 A44 1.40194 -0.00019 0.00000 0.00259 0.00259 1.40453 A45 1.58826 0.00046 0.00000 -0.00176 -0.00176 1.58650 A46 2.26052 0.00004 0.00000 0.00002 0.00002 2.26055 A47 1.88318 -0.00001 0.00000 0.00000 0.00000 1.88318 A48 2.13707 -0.00004 0.00000 -0.00002 -0.00002 2.13705 A49 1.89165 0.00003 0.00000 -0.00001 -0.00001 1.89164 A50 2.35512 -0.00008 0.00000 0.00002 0.00002 2.35513 A51 2.03642 0.00005 0.00000 -0.00001 -0.00001 2.03641 A52 1.89218 0.00005 0.00000 0.00001 0.00001 1.89219 A53 2.35427 -0.00005 0.00000 0.00003 0.00003 2.35431 A54 2.03672 0.00000 0.00000 -0.00004 -0.00004 2.03668 A55 1.87586 -0.00002 0.00000 0.00000 0.00000 1.87586 D1 -0.64198 -0.00015 0.00000 -0.00752 -0.00752 -0.64950 D2 2.46274 -0.00010 0.00000 -0.00674 -0.00674 2.45599 D3 1.30442 -0.00010 0.00000 -0.00523 -0.00523 1.29919 D4 1.38025 -0.00008 0.00000 -0.00858 -0.00858 1.37167 D5 -1.79822 -0.00003 0.00000 -0.00781 -0.00781 -1.80603 D6 -2.95653 -0.00003 0.00000 -0.00629 -0.00629 -2.96282 D7 -2.80327 -0.00014 0.00000 -0.00783 -0.00783 -2.81110 D8 0.30145 -0.00009 0.00000 -0.00706 -0.00706 0.29439 D9 -0.85687 -0.00009 0.00000 -0.00554 -0.00554 -0.86241 D10 -0.24836 0.00005 0.00000 0.00853 0.00854 -0.23983 D11 1.83656 0.00005 0.00000 0.00956 0.00956 1.84612 D12 -2.42688 -0.00004 0.00000 0.00909 0.00909 -2.41779 D13 -2.34862 0.00006 0.00000 0.00980 0.00981 -2.33881 D14 -0.26369 0.00006 0.00000 0.01083 0.01083 -0.25286 D15 1.75605 -0.00002 0.00000 0.01036 0.01036 1.76641 D16 1.92380 0.00012 0.00000 0.00954 0.00954 1.93334 D17 -2.27446 0.00012 0.00000 0.01057 0.01057 -2.26390 D18 -0.25472 0.00003 0.00000 0.01010 0.01010 -0.24462 D19 3.02948 0.00011 0.00000 0.00475 0.00475 3.03424 D20 -1.13697 0.00011 0.00000 0.00484 0.00484 -1.13213 D21 0.87955 0.00013 0.00000 0.00438 0.00438 0.88393 D22 -0.07457 0.00005 0.00000 0.00396 0.00396 -0.07061 D23 2.04216 0.00005 0.00000 0.00404 0.00404 2.04620 D24 -2.22450 0.00007 0.00000 0.00358 0.00358 -2.22092 D25 1.02841 -0.00005 0.00000 0.00480 0.00480 1.03321 D26 -3.13805 -0.00006 0.00000 0.00489 0.00489 -3.13315 D27 -1.12152 -0.00003 0.00000 0.00443 0.00443 -1.11709 D28 3.00146 0.00004 0.00000 -0.00412 -0.00411 2.99735 D29 -1.03621 0.00003 0.00000 -0.00415 -0.00415 -1.04037 D30 0.85421 0.00009 0.00000 -0.00416 -0.00415 0.85006 D31 -1.10898 -0.00001 0.00000 -0.00496 -0.00496 -1.11394 D32 1.13653 -0.00003 0.00000 -0.00500 -0.00500 1.13153 D33 3.02695 0.00003 0.00000 -0.00500 -0.00500 3.02195 D34 0.98788 -0.00013 0.00000 -0.00577 -0.00577 0.98211 D35 -3.04980 -0.00014 0.00000 -0.00581 -0.00581 -3.05561 D36 -1.15938 -0.00009 0.00000 -0.00581 -0.00581 -1.16519 D37 0.93327 0.00006 0.00000 -0.00707 -0.00707 0.92620 D38 -1.08840 0.00000 0.00000 -0.00767 -0.00767 -1.09608 D39 3.07544 0.00003 0.00000 -0.00710 -0.00710 3.06834 D40 -2.13337 -0.00010 0.00000 -0.00739 -0.00739 -2.14076 D41 2.12814 -0.00017 0.00000 -0.00799 -0.00799 2.12015 D42 0.00880 -0.00013 0.00000 -0.00742 -0.00742 0.00138 D43 -0.95591 0.00001 0.00000 -0.00815 -0.00815 -0.96406 D44 -2.97758 -0.00006 0.00000 -0.00876 -0.00875 -2.98633 D45 1.18627 -0.00002 0.00000 -0.00818 -0.00818 1.17808 D46 -0.69424 -0.00015 0.00000 0.00367 0.00367 -0.69057 D47 -2.85628 -0.00015 0.00000 0.00397 0.00397 -2.85231 D48 1.32019 -0.00013 0.00000 0.00457 0.00457 1.32476 D49 2.37121 0.00003 0.00000 0.00403 0.00403 2.37524 D50 0.20918 0.00003 0.00000 0.00432 0.00432 0.21350 D51 -1.89754 0.00004 0.00000 0.00493 0.00493 -1.89262 D52 1.36557 0.00001 0.00000 0.00196 0.00196 1.36753 D53 -0.79646 0.00001 0.00000 0.00225 0.00225 -0.79420 D54 -2.90318 0.00002 0.00000 0.00286 0.00286 -2.90032 D55 1.03512 -0.00005 0.00000 -0.00089 -0.00089 1.03422 D56 -3.00489 -0.00004 0.00000 -0.00038 -0.00039 -3.00527 D57 -0.86206 -0.00016 0.00000 -0.00030 -0.00031 -0.86237 D58 -1.11652 0.00007 0.00000 -0.00270 -0.00270 -1.11922 D59 1.12666 0.00008 0.00000 -0.00219 -0.00219 1.12447 D60 -3.01370 -0.00004 0.00000 -0.00211 -0.00211 -3.01581 D61 3.00378 0.00016 0.00000 -0.00009 -0.00009 3.00369 D62 -1.03623 0.00017 0.00000 0.00042 0.00042 -1.03580 D63 1.10660 0.00006 0.00000 0.00050 0.00050 1.10710 D64 -0.20030 0.00005 0.00000 -0.00235 -0.00235 -0.20265 D65 1.98226 0.00005 0.00000 -0.00313 -0.00313 1.97913 D66 -2.29377 0.00003 0.00000 -0.00327 -0.00327 -2.29704 D67 -2.38514 0.00004 0.00000 -0.00299 -0.00299 -2.38813 D68 -0.20258 0.00004 0.00000 -0.00378 -0.00378 -0.20636 D69 1.80458 0.00003 0.00000 -0.00391 -0.00391 1.80066 D70 1.88550 0.00004 0.00000 -0.00324 -0.00324 1.88226 D71 -2.21512 0.00005 0.00000 -0.00403 -0.00403 -2.21915 D72 -0.20796 0.00003 0.00000 -0.00417 -0.00417 -0.21213 D73 -0.02479 0.00000 0.00000 0.00339 0.00339 -0.02141 D74 -1.57236 0.00028 0.00000 0.00103 0.00103 -1.57133 D75 1.64374 0.00048 0.00000 0.00103 0.00103 1.64477 D76 1.55685 -0.00035 0.00000 0.00337 0.00337 1.56022 D77 0.00928 -0.00007 0.00000 0.00101 0.00101 0.01029 D78 -3.05781 0.00012 0.00000 0.00102 0.00101 -3.05680 D79 -1.67067 -0.00042 0.00000 0.00333 0.00333 -1.66734 D80 3.06495 -0.00014 0.00000 0.00097 0.00097 3.06593 D81 -0.00214 0.00005 0.00000 0.00097 0.00097 -0.00117 D82 -1.83718 -0.00021 0.00000 -0.00186 -0.00186 -1.83904 D83 1.29892 -0.00005 0.00000 -0.00182 -0.00182 1.29710 D84 3.06547 -0.00015 0.00000 -0.00049 -0.00049 3.06498 D85 -0.08162 0.00000 0.00000 -0.00044 -0.00044 -0.08207 D86 0.00245 -0.00009 0.00000 -0.00046 -0.00046 0.00198 D87 3.13854 0.00007 0.00000 -0.00042 -0.00042 3.13812 D88 1.82923 0.00010 0.00000 -0.00312 -0.00312 1.82611 D89 -1.30971 -0.00003 0.00000 -0.00356 -0.00356 -1.31327 D90 0.00115 0.00000 0.00000 -0.00117 -0.00117 -0.00002 D91 -3.13779 -0.00012 0.00000 -0.00161 -0.00161 -3.13941 D92 -3.07235 0.00018 0.00000 -0.00117 -0.00117 -3.07352 D93 0.07189 0.00005 0.00000 -0.00161 -0.00161 0.07028 D94 0.00041 -0.00006 0.00000 0.00086 0.00086 0.00126 D95 3.13990 0.00004 0.00000 0.00121 0.00121 3.14111 D96 -0.00169 0.00009 0.00000 -0.00028 -0.00028 -0.00196 D97 -3.13892 -0.00003 0.00000 -0.00031 -0.00031 -3.13923 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.022287 0.001800 NO RMS Displacement 0.004679 0.001200 NO Predicted change in Energy=-4.958856D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.624764 -0.780686 -0.757183 2 6 0 1.526856 -1.305424 0.018720 3 6 0 1.589041 1.376316 -0.025690 4 6 0 2.761618 0.790335 -0.623450 5 1 0 3.611474 -1.167191 -0.380289 6 1 0 2.531454 -1.067293 -1.837890 7 1 0 3.658970 0.939587 0.038364 8 1 0 2.989456 1.220961 -1.631147 9 6 0 1.236962 -0.726971 1.304088 10 1 0 0.302803 -1.140078 1.759600 11 1 0 2.087494 -0.905182 2.018828 12 6 0 1.119968 0.855896 1.233591 13 1 0 0.066966 1.169113 1.448813 14 1 0 1.764743 1.207954 2.085284 15 1 0 1.033785 2.152904 -0.562939 16 1 0 0.909912 -2.111147 -0.394382 17 6 0 -0.688149 -0.636057 -1.312763 18 1 0 -1.132444 -1.289147 -0.562269 19 6 0 -0.663308 0.720991 -1.372125 20 1 0 -1.074778 1.453021 -0.677853 21 6 0 -0.031607 1.111901 -2.666166 22 6 0 -0.074067 -1.159769 -2.568774 23 8 0 0.314069 -0.063460 -3.365447 24 8 0 0.233125 2.169830 -3.209827 25 8 0 0.151657 -2.270066 -3.017919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443183 0.000000 3 C 2.502092 2.682829 0.000000 4 C 1.582630 2.515795 1.440705 0.000000 5 H 1.124736 2.126957 3.268854 2.147856 0.000000 6 H 1.121952 2.124363 3.184876 2.231282 1.816872 7 H 2.159124 3.096186 2.116469 1.124951 2.148497 8 H 2.214363 3.353190 2.136070 1.119287 2.766735 9 C 2.485502 1.439034 2.513182 2.888286 2.944354 10 H 3.443089 2.134551 3.342740 3.930801 3.940452 11 H 2.830264 2.115406 3.103827 3.211052 2.854281 12 C 2.984291 2.512523 1.441060 2.479499 3.592365 13 H 3.900060 3.209327 2.129273 3.420365 4.622495 14 H 3.574065 3.262567 2.124953 2.916403 3.889830 15 H 3.342887 3.541395 1.095460 2.201287 4.207240 16 H 2.200562 1.095657 3.572052 3.449621 2.861763 17 C 3.362288 2.669672 3.300272 3.796135 4.431520 18 H 3.796464 2.722075 3.846958 4.414941 4.748973 19 C 3.666689 3.292055 2.704702 3.506486 4.777314 20 H 4.322309 3.855222 2.743562 3.893591 5.377268 21 C 3.779208 3.934575 3.109426 3.475371 4.867395 22 C 3.272500 3.046193 3.957895 3.953264 4.286342 23 O 3.557635 3.803408 3.853893 3.773329 4.582823 24 O 4.521166 4.916771 3.550619 3.871128 5.527679 25 O 3.666802 3.470285 4.931086 4.680965 4.488180 6 7 8 9 10 6 H 0.000000 7 H 2.969712 0.000000 8 H 2.342779 1.820628 0.000000 9 C 3.415194 3.200874 3.934626 0.000000 10 H 4.232507 4.307147 4.928466 1.118393 0.000000 11 H 3.885569 3.129688 4.319298 1.125174 1.818653 12 C 3.889080 2.807508 3.440201 1.588750 2.219990 13 H 4.677352 3.865817 4.246150 2.232705 2.341917 14 H 4.599552 2.801785 3.913049 2.152383 2.785066 15 H 3.773351 2.953861 2.415417 3.438132 4.095394 16 H 2.408888 4.129355 4.117892 2.215334 2.439507 17 C 3.290527 4.817223 4.132150 3.249958 3.267329 18 H 3.885946 5.318427 4.942995 3.068129 2.733721 19 C 3.690718 4.551851 3.695910 3.587442 3.768906 20 H 4.550008 4.815076 4.180984 3.744944 3.816160 21 C 3.464709 4.578705 3.195307 4.555616 4.977012 22 C 2.707670 5.013983 3.991515 4.111589 4.344794 23 O 2.873657 4.876515 3.437329 4.805886 5.236921 24 O 4.200415 4.878591 3.315108 5.456608 5.971227 25 O 2.915916 5.651901 4.707814 4.715800 4.911660 11 12 13 14 15 11 H 0.000000 12 C 2.157336 0.000000 13 H 2.951296 1.119481 0.000000 14 H 2.138674 1.124749 1.813573 0.000000 15 H 4.138564 2.217471 2.439207 2.905222 0.000000 16 H 2.943575 3.390836 3.855909 4.230356 4.269179 17 C 4.344666 3.461087 3.384544 4.578621 3.362379 18 H 4.144574 3.591613 3.395008 4.651746 4.066972 19 C 4.659390 3.160384 2.948187 4.252792 2.363320 20 H 4.778407 2.971042 2.430410 3.969618 2.224653 21 C 5.523440 4.074282 4.116557 5.080588 2.577268 22 C 5.077721 4.466162 4.645921 5.536026 4.027966 23 O 5.730964 4.758765 4.975681 5.781991 3.644765 24 O 6.342965 4.717719 4.767805 5.595467 2.765386 25 O 5.565895 5.365128 5.637980 6.382894 5.134953 16 17 18 19 20 16 H 0.000000 17 C 2.360745 0.000000 18 H 2.207961 1.089571 0.000000 19 C 3.384082 1.358572 2.217343 0.000000 20 H 4.089333 2.217394 2.745208 1.089582 0.000000 21 C 4.054073 2.306102 3.376871 1.492112 2.271114 22 C 2.569302 1.492962 2.272215 2.305739 3.376933 23 O 3.657223 2.354957 3.384157 2.354562 3.384047 24 O 5.168320 3.510071 4.564959 2.505967 2.938591 25 O 2.735534 2.506555 2.939614 3.509875 4.565241 21 22 23 24 25 21 C 0.000000 22 C 2.274154 0.000000 23 O 1.410660 1.409693 0.000000 24 O 1.218549 3.404636 2.240168 0.000000 25 O 3.405146 1.218787 2.239702 4.444788 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189380 0.770412 1.439334 2 6 0 1.384034 1.340106 0.127718 3 6 0 1.432058 -1.342285 0.120970 4 6 0 1.405213 -0.797360 1.454374 5 1 0 1.957019 1.152101 2.167396 6 1 0 0.173820 1.022019 1.844437 7 1 0 2.400231 -0.939879 1.959488 8 1 0 0.613938 -1.265619 2.092668 9 6 0 2.418953 0.810456 -0.720357 10 1 0 2.402069 1.254940 -1.746491 11 1 0 3.433194 0.997766 -0.270639 12 6 0 2.339289 -0.771602 -0.842309 13 1 0 2.070687 -1.058941 -1.890416 14 1 0 3.396532 -1.105967 -0.653900 15 1 0 0.721480 -2.126718 -0.161479 16 1 0 0.721698 2.142105 -0.216626 17 6 0 -0.778266 0.665047 -1.285047 18 1 0 -0.318542 1.350723 -1.996150 19 6 0 -0.789941 -0.693457 -1.278015 20 1 0 -0.334901 -1.394371 -1.977191 21 6 0 -1.658870 -1.138737 -0.149703 22 6 0 -1.641487 1.135321 -0.161380 23 8 0 -2.157598 0.006170 0.506362 24 8 0 -2.004185 -2.218851 0.296360 25 8 0 -1.968142 2.225736 0.274204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1496772 0.7303103 0.5986739 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.4157800674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001619 0.000437 0.001572 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.681227822383E-02 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016677 0.000041294 0.000229151 2 6 0.000373232 -0.000113589 0.000022277 3 6 -0.000318970 -0.000233438 -0.000204346 4 6 0.000070235 0.000174861 0.000092903 5 1 -0.000028158 -0.000046480 0.000021467 6 1 0.000265865 -0.000070356 0.000090694 7 1 0.000076149 0.000146073 -0.000130673 8 1 0.000053574 -0.000171421 0.000160316 9 6 0.000074288 0.000008179 -0.000042552 10 1 -0.000017139 -0.000016194 -0.000052115 11 1 -0.000032961 0.000012753 0.000046352 12 6 0.000132284 -0.000144179 -0.000030195 13 1 0.000040617 0.000060380 0.000109817 14 1 0.000091331 -0.000043323 -0.000045432 15 1 -0.000083101 0.000228957 0.000388114 16 1 -0.000329691 0.000146365 0.000212138 17 6 -0.000333304 -0.000078931 -0.000389817 18 1 0.000214585 -0.000048830 0.000070151 19 6 0.000321912 -0.000002973 -0.000098163 20 1 0.000030437 0.000105639 -0.000098283 21 6 -0.000136054 -0.000239601 -0.000075331 22 6 -0.000071343 0.000073374 0.000009452 23 8 -0.000323533 0.000073780 -0.000219931 24 8 -0.000033067 0.000188361 -0.000063447 25 8 -0.000020510 -0.000050704 -0.000002545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389817 RMS 0.000157423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000476207 RMS 0.000121607 Search for a saddle point. Step number 74 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00550 0.00101 0.00205 0.00207 0.00479 Eigenvalues --- 0.00885 0.01227 0.01509 0.01932 0.02135 Eigenvalues --- 0.02555 0.02980 0.03152 0.03278 0.03552 Eigenvalues --- 0.03691 0.03754 0.03895 0.04077 0.04471 Eigenvalues --- 0.04635 0.05042 0.05118 0.05554 0.05756 Eigenvalues --- 0.06136 0.06406 0.06639 0.06923 0.07388 Eigenvalues --- 0.07551 0.08197 0.08637 0.09411 0.10041 Eigenvalues --- 0.11296 0.12648 0.13037 0.14451 0.16922 Eigenvalues --- 0.17656 0.21596 0.24606 0.26438 0.28747 Eigenvalues --- 0.31350 0.31648 0.31811 0.31968 0.33097 Eigenvalues --- 0.33672 0.34583 0.35061 0.35391 0.35418 Eigenvalues --- 0.35978 0.37746 0.38179 0.38900 0.39811 Eigenvalues --- 0.43190 0.46440 0.47227 0.49622 0.58971 Eigenvalues --- 0.65684 0.83704 1.19388 1.21631 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 D40 1 -0.54400 -0.44118 -0.20185 0.18153 -0.17900 A12 D49 D42 D23 A18 1 0.17230 0.17159 -0.16808 -0.15304 0.14873 RFO step: Lambda0=3.280206109D-07 Lambda=-1.22246027D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00864045 RMS(Int)= 0.00003143 Iteration 2 RMS(Cart)= 0.00004151 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72722 -0.00002 0.00000 -0.00040 -0.00040 2.72682 R2 2.99074 0.00009 0.00000 0.00054 0.00054 2.99128 R3 2.12544 0.00000 0.00000 0.00006 0.00006 2.12550 R4 2.12018 -0.00009 0.00000 -0.00017 -0.00017 2.12001 R5 2.71938 -0.00012 0.00000 0.00022 0.00022 2.71960 R6 2.07049 0.00000 0.00000 -0.00012 -0.00012 2.07037 R7 5.04495 0.00044 0.00000 -0.00134 -0.00134 5.04361 R8 2.72254 0.00012 0.00000 -0.00013 -0.00013 2.72241 R9 2.72321 -0.00007 0.00000 -0.00001 -0.00001 2.72320 R10 2.07012 0.00001 0.00000 0.00016 0.00016 2.07028 R11 5.11115 0.00034 0.00000 -0.00106 -0.00106 5.11009 R12 2.12585 0.00000 0.00000 -0.00006 -0.00006 2.12579 R13 2.11515 -0.00020 0.00000 0.00010 0.00010 2.11525 R14 2.11346 0.00000 0.00000 0.00003 0.00003 2.11349 R15 2.12627 0.00000 0.00000 0.00006 0.00006 2.12633 R16 3.00230 -0.00017 0.00000 -0.00055 -0.00055 3.00176 R17 2.11551 0.00000 0.00000 0.00006 0.00006 2.11557 R18 2.12547 0.00000 0.00000 0.00004 0.00004 2.12551 R19 2.05899 -0.00001 0.00000 -0.00001 -0.00001 2.05898 R20 2.56733 0.00017 0.00000 0.00001 0.00001 2.56734 R21 2.82129 -0.00001 0.00000 -0.00009 -0.00009 2.82120 R22 2.05901 0.00000 0.00000 -0.00003 -0.00003 2.05899 R23 2.81968 0.00003 0.00000 0.00008 0.00008 2.81976 R24 2.66576 -0.00003 0.00000 -0.00001 -0.00001 2.66575 R25 2.30272 0.00018 0.00000 0.00004 0.00004 2.30276 R26 2.66393 0.00008 0.00000 0.00000 0.00000 2.66393 R27 2.30317 0.00004 0.00000 0.00001 0.00001 2.30319 A1 1.96198 -0.00001 0.00000 0.00013 0.00010 1.96208 A2 1.94152 -0.00006 0.00000 -0.00092 -0.00091 1.94061 A3 1.94090 0.00009 0.00000 0.00084 0.00085 1.94175 A4 1.81001 0.00010 0.00000 -0.00002 -0.00001 1.81001 A5 1.92002 -0.00006 0.00000 -0.00058 -0.00058 1.91944 A6 1.88384 -0.00008 0.00000 0.00049 0.00049 1.88433 A7 2.07981 -0.00010 0.00000 -0.00053 -0.00053 2.07928 A8 2.08638 0.00023 0.00000 0.00059 0.00059 2.08697 A9 1.84615 0.00019 0.00000 -0.00155 -0.00156 1.84459 A10 2.11641 -0.00013 0.00000 -0.00002 -0.00002 2.11639 A11 1.74930 -0.00002 0.00000 0.00282 0.00282 1.75212 A12 1.08055 -0.00009 0.00000 -0.00020 -0.00020 1.08035 A13 2.07215 -0.00017 0.00000 0.00139 0.00139 2.07354 A14 2.09139 0.00025 0.00000 -0.00036 -0.00036 2.09103 A15 1.95269 0.00018 0.00000 -0.00382 -0.00383 1.94886 A16 2.11717 -0.00006 0.00000 -0.00094 -0.00094 2.11623 A17 1.64732 0.00003 0.00000 0.00367 0.00368 1.65100 A18 1.05356 -0.00001 0.00000 0.00019 0.00021 1.05377 A19 1.94812 -0.00003 0.00000 0.00138 0.00135 1.94946 A20 1.82388 0.00008 0.00000 -0.00019 -0.00018 1.82371 A21 1.90016 -0.00008 0.00000 -0.00010 -0.00009 1.90006 A22 1.92962 -0.00003 0.00000 0.00051 0.00052 1.93013 A23 1.96355 0.00013 0.00000 -0.00108 -0.00107 1.96248 A24 1.89255 -0.00008 0.00000 -0.00050 -0.00051 1.89205 A25 1.96447 0.00000 0.00000 -0.00020 -0.00020 1.96427 A26 1.92991 -0.00002 0.00000 -0.00028 -0.00028 1.92964 A27 1.95593 0.00004 0.00000 0.00035 0.00033 1.95626 A28 1.89037 0.00001 0.00000 -0.00027 -0.00028 1.89009 A29 1.90136 -0.00004 0.00000 0.00031 0.00031 1.90167 A30 1.81486 0.00001 0.00000 0.00011 0.00012 1.81498 A31 1.95477 0.00007 0.00000 0.00055 0.00054 1.95531 A32 1.95318 -0.00002 0.00000 -0.00030 -0.00030 1.95289 A33 1.94129 -0.00001 0.00000 -0.00026 -0.00026 1.94103 A34 1.91717 -0.00002 0.00000 -0.00035 -0.00034 1.91683 A35 1.80908 -0.00002 0.00000 0.00048 0.00049 1.80957 A36 1.88185 0.00001 0.00000 -0.00010 -0.00010 1.88175 A37 1.41467 -0.00026 0.00000 -0.00292 -0.00291 1.41176 A38 1.83079 -0.00003 0.00000 0.00241 0.00239 1.83318 A39 1.56116 0.00042 0.00000 0.00087 0.00088 1.56204 A40 2.26046 0.00004 0.00000 0.00002 0.00002 2.26048 A41 2.13760 0.00000 0.00000 -0.00007 -0.00007 2.13753 A42 1.88190 -0.00005 0.00000 0.00005 0.00005 1.88196 A43 1.80852 -0.00004 0.00000 -0.00210 -0.00213 1.80640 A44 1.40453 -0.00020 0.00000 0.00491 0.00492 1.40944 A45 1.58650 0.00046 0.00000 -0.00398 -0.00398 1.58252 A46 2.26055 0.00004 0.00000 0.00012 0.00012 2.26067 A47 1.88318 -0.00001 0.00000 -0.00006 -0.00007 1.88311 A48 2.13705 -0.00004 0.00000 -0.00004 -0.00004 2.13701 A49 1.89164 0.00004 0.00000 0.00001 0.00001 1.89165 A50 2.35513 -0.00008 0.00000 -0.00003 -0.00003 2.35511 A51 2.03641 0.00005 0.00000 0.00002 0.00002 2.03643 A52 1.89219 0.00005 0.00000 0.00001 0.00001 1.89220 A53 2.35431 -0.00005 0.00000 0.00006 0.00006 2.35437 A54 2.03668 0.00001 0.00000 -0.00008 -0.00008 2.03660 A55 1.87586 -0.00002 0.00000 -0.00001 -0.00001 1.87585 D1 -0.64950 -0.00014 0.00000 -0.00968 -0.00968 -0.65918 D2 2.45599 -0.00009 0.00000 -0.00847 -0.00847 2.44752 D3 1.29919 -0.00009 0.00000 -0.00750 -0.00751 1.29168 D4 1.37167 -0.00006 0.00000 -0.01021 -0.01021 1.36145 D5 -1.80603 -0.00001 0.00000 -0.00900 -0.00901 -1.81503 D6 -2.96282 -0.00001 0.00000 -0.00804 -0.00805 -2.97087 D7 -2.81110 -0.00013 0.00000 -0.00964 -0.00964 -2.82074 D8 0.29439 -0.00008 0.00000 -0.00843 -0.00843 0.28596 D9 -0.86241 -0.00007 0.00000 -0.00747 -0.00747 -0.86988 D10 -0.23983 0.00004 0.00000 0.01401 0.01401 -0.22582 D11 1.84612 0.00003 0.00000 0.01523 0.01523 1.86135 D12 -2.41779 -0.00005 0.00000 0.01451 0.01451 -2.40328 D13 -2.33881 0.00005 0.00000 0.01506 0.01506 -2.32375 D14 -0.25286 0.00004 0.00000 0.01628 0.01628 -0.23659 D15 1.76641 -0.00004 0.00000 0.01556 0.01556 1.78197 D16 1.93334 0.00011 0.00000 0.01476 0.01476 1.94809 D17 -2.26390 0.00010 0.00000 0.01598 0.01597 -2.24793 D18 -0.24462 0.00002 0.00000 0.01526 0.01526 -0.22937 D19 3.03424 0.00010 0.00000 -0.00098 -0.00099 3.03325 D20 -1.13213 0.00010 0.00000 -0.00168 -0.00168 -1.13381 D21 0.88393 0.00012 0.00000 -0.00150 -0.00150 0.88242 D22 -0.07061 0.00004 0.00000 -0.00223 -0.00223 -0.07284 D23 2.04620 0.00004 0.00000 -0.00292 -0.00292 2.04328 D24 -2.22092 0.00006 0.00000 -0.00275 -0.00275 -2.22367 D25 1.03321 -0.00007 0.00000 -0.00080 -0.00080 1.03242 D26 -3.13315 -0.00008 0.00000 -0.00149 -0.00149 -3.13464 D27 -1.11709 -0.00005 0.00000 -0.00132 -0.00131 -1.11841 D28 2.99735 0.00005 0.00000 -0.00974 -0.00974 2.98761 D29 -1.04037 0.00003 0.00000 -0.01032 -0.01032 -1.05068 D30 0.85006 0.00010 0.00000 -0.00984 -0.00983 0.84023 D31 -1.11394 0.00000 0.00000 -0.00966 -0.00966 -1.12360 D32 1.13153 -0.00001 0.00000 -0.01024 -0.01024 1.12129 D33 3.02195 0.00005 0.00000 -0.00975 -0.00975 3.01220 D34 0.98211 -0.00012 0.00000 -0.01111 -0.01111 0.97100 D35 -3.05561 -0.00014 0.00000 -0.01169 -0.01169 -3.06730 D36 -1.16519 -0.00008 0.00000 -0.01120 -0.01120 -1.17639 D37 0.92620 0.00007 0.00000 -0.00858 -0.00858 0.91762 D38 -1.09608 0.00001 0.00000 -0.00950 -0.00951 -1.10558 D39 3.06834 0.00005 0.00000 -0.00847 -0.00848 3.05986 D40 -2.14076 -0.00009 0.00000 -0.00987 -0.00987 -2.15063 D41 2.12015 -0.00016 0.00000 -0.01080 -0.01080 2.10936 D42 0.00138 -0.00012 0.00000 -0.00977 -0.00977 -0.00839 D43 -0.96406 0.00002 0.00000 -0.01145 -0.01144 -0.97550 D44 -2.98633 -0.00004 0.00000 -0.01238 -0.01237 -2.99870 D45 1.17808 -0.00001 0.00000 -0.01134 -0.01134 1.16674 D46 -0.69057 -0.00016 0.00000 -0.00276 -0.00276 -0.69333 D47 -2.85231 -0.00016 0.00000 -0.00250 -0.00250 -2.85480 D48 1.32476 -0.00015 0.00000 -0.00199 -0.00199 1.32278 D49 2.37524 0.00002 0.00000 -0.00142 -0.00143 2.37381 D50 0.21350 0.00002 0.00000 -0.00116 -0.00116 0.21234 D51 -1.89262 0.00004 0.00000 -0.00065 -0.00065 -1.89327 D52 1.36753 0.00001 0.00000 -0.00440 -0.00440 1.36313 D53 -0.79420 0.00000 0.00000 -0.00413 -0.00414 -0.79834 D54 -2.90032 0.00002 0.00000 -0.00362 -0.00363 -2.90395 D55 1.03422 -0.00005 0.00000 -0.00591 -0.00592 1.02830 D56 -3.00527 -0.00004 0.00000 -0.00488 -0.00488 -3.01016 D57 -0.86237 -0.00015 0.00000 -0.00460 -0.00462 -0.86699 D58 -1.11922 0.00007 0.00000 -0.00808 -0.00808 -1.12730 D59 1.12447 0.00008 0.00000 -0.00705 -0.00704 1.11743 D60 -3.01581 -0.00003 0.00000 -0.00677 -0.00677 -3.02258 D61 3.00369 0.00016 0.00000 -0.00458 -0.00458 2.99911 D62 -1.03580 0.00017 0.00000 -0.00355 -0.00354 -1.03935 D63 1.10710 0.00006 0.00000 -0.00327 -0.00328 1.10383 D64 -0.20265 0.00006 0.00000 0.00737 0.00737 -0.19528 D65 1.97913 0.00006 0.00000 0.00712 0.00712 1.98624 D66 -2.29704 0.00005 0.00000 0.00710 0.00710 -2.28994 D67 -2.38813 0.00005 0.00000 0.00715 0.00716 -2.38097 D68 -0.20636 0.00006 0.00000 0.00691 0.00691 -0.19945 D69 1.80066 0.00004 0.00000 0.00689 0.00689 1.80755 D70 1.88226 0.00006 0.00000 0.00728 0.00728 1.88954 D71 -2.21915 0.00006 0.00000 0.00703 0.00703 -2.21212 D72 -0.21213 0.00005 0.00000 0.00701 0.00701 -0.20512 D73 -0.02141 0.00000 0.00000 0.00895 0.00895 -0.01246 D74 -1.57133 0.00028 0.00000 0.00419 0.00420 -1.56713 D75 1.64477 0.00048 0.00000 0.00388 0.00388 1.64864 D76 1.56022 -0.00036 0.00000 0.00709 0.00708 1.56730 D77 0.01029 -0.00007 0.00000 0.00233 0.00233 0.01263 D78 -3.05680 0.00012 0.00000 0.00201 0.00201 -3.05479 D79 -1.66734 -0.00044 0.00000 0.00716 0.00716 -1.66018 D80 3.06593 -0.00015 0.00000 0.00240 0.00241 3.06833 D81 -0.00117 0.00004 0.00000 0.00208 0.00208 0.00092 D82 -1.83904 -0.00019 0.00000 -0.00431 -0.00429 -1.84333 D83 1.29710 -0.00004 0.00000 -0.00483 -0.00482 1.29228 D84 3.06498 -0.00016 0.00000 -0.00140 -0.00140 3.06358 D85 -0.08207 -0.00001 0.00000 -0.00193 -0.00193 -0.08400 D86 0.00198 -0.00009 0.00000 -0.00147 -0.00148 0.00051 D87 3.13812 0.00006 0.00000 -0.00200 -0.00201 3.13611 D88 1.82611 0.00012 0.00000 -0.00561 -0.00563 1.82048 D89 -1.31327 -0.00001 0.00000 -0.00635 -0.00637 -1.31964 D90 -0.00002 0.00001 0.00000 -0.00204 -0.00204 -0.00206 D91 -3.13941 -0.00012 0.00000 -0.00278 -0.00278 3.14100 D92 -3.07352 0.00019 0.00000 -0.00234 -0.00234 -3.07586 D93 0.07028 0.00006 0.00000 -0.00308 -0.00308 0.06720 D94 0.00126 -0.00007 0.00000 0.00108 0.00108 0.00234 D95 3.14111 0.00003 0.00000 0.00167 0.00166 -3.14042 D96 -0.00196 0.00010 0.00000 0.00017 0.00017 -0.00179 D97 -3.13923 -0.00002 0.00000 0.00059 0.00059 -3.13864 Item Value Threshold Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.036657 0.001800 NO RMS Displacement 0.008641 0.001200 NO Predicted change in Energy=-5.989926D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.623577 -0.787231 -0.752071 2 6 0 1.523531 -1.307506 0.023417 3 6 0 1.587940 1.373990 -0.028397 4 6 0 2.756126 0.785563 -0.632162 5 1 0 3.609040 -1.167926 -0.366026 6 1 0 2.536766 -1.083408 -1.830642 7 1 0 3.659824 0.943052 0.018966 8 1 0 2.972554 1.208849 -1.645530 9 6 0 1.234352 -0.725443 1.307447 10 1 0 0.298034 -1.134215 1.762481 11 1 0 2.083225 -0.906349 2.023527 12 6 0 1.124209 0.857513 1.234476 13 1 0 0.073774 1.175616 1.455163 14 1 0 1.775352 1.208816 2.081652 15 1 0 1.031408 2.151336 -0.563393 16 1 0 0.905219 -2.112999 -0.387915 17 6 0 -0.684973 -0.637552 -1.317119 18 1 0 -1.129014 -1.295784 -0.570987 19 6 0 -0.666396 0.719833 -1.370944 20 1 0 -1.082293 1.447198 -0.674433 21 6 0 -0.034128 1.118860 -2.662276 22 6 0 -0.063498 -1.153326 -2.572725 23 8 0 0.320769 -0.052046 -3.364400 24 8 0 0.224507 2.180198 -3.202261 25 8 0 0.170858 -2.260701 -3.024673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442972 0.000000 3 C 2.503423 2.682770 0.000000 4 C 1.582918 2.515952 1.440637 0.000000 5 H 1.124765 2.126146 3.264992 2.148118 0.000000 6 H 1.121861 2.124712 3.191734 2.231037 1.817145 7 H 2.159209 3.103027 2.116755 1.124918 2.146398 8 H 2.214586 3.349193 2.135309 1.119342 2.773320 9 C 2.485031 1.439151 2.513389 2.891543 2.938613 10 H 3.442604 2.134530 3.340988 3.932186 3.936298 11 H 2.830215 2.115331 3.107354 3.219946 2.847191 12 C 2.983229 2.512654 1.441057 2.480458 3.583071 13 H 3.902070 3.212100 2.129085 3.421123 4.615953 14 H 3.568427 3.260616 2.124785 2.916478 3.873298 15 H 3.347503 3.542615 1.095544 2.201072 4.207213 16 H 2.200688 1.095593 3.571338 3.447779 2.864313 17 C 3.359789 2.668963 3.297460 3.786236 4.429946 18 H 3.791221 2.718354 3.847589 4.407954 4.744208 19 C 3.671262 3.293953 2.704142 3.501967 4.780465 20 H 4.328068 3.855607 2.748248 3.895254 5.379832 21 C 3.787540 3.940368 3.103791 3.466694 4.875944 22 C 3.266372 3.046701 3.948188 3.933874 4.284539 23 O 3.559170 3.807902 3.842944 3.754688 4.587828 24 O 4.534821 4.925093 3.547159 3.867753 5.541591 25 O 3.653993 3.468308 4.919022 4.656978 4.481480 6 7 8 9 10 6 H 0.000000 7 H 2.964599 0.000000 8 H 2.340646 1.820312 0.000000 9 C 3.416434 3.213561 3.934833 0.000000 10 H 4.233797 4.319319 4.925195 1.118410 0.000000 11 H 3.884800 3.150272 4.327465 1.125204 1.818509 12 C 3.893256 2.813206 3.440095 1.588460 2.219985 13 H 4.686794 3.869949 4.244800 2.232216 2.340953 14 H 4.597835 2.806517 3.914738 2.152541 2.788213 15 H 3.786237 2.950875 2.413990 3.437599 4.091745 16 H 2.409038 4.134350 4.109762 2.215376 2.439446 17 C 3.292734 4.812555 4.110298 3.252672 3.270613 18 H 3.881981 5.319154 4.924499 3.072344 2.740008 19 C 3.704490 4.549489 3.681914 3.588237 3.766427 20 H 4.564907 4.818987 4.176317 3.743669 3.808877 21 C 3.485842 4.567849 3.175218 4.557323 4.976460 22 C 2.704987 4.997479 3.956915 4.113786 4.350297 23 O 2.885614 4.856612 3.402402 4.807729 5.239897 24 O 4.228358 4.869111 3.304345 5.458938 5.969875 25 O 2.899871 5.630333 4.667903 4.717552 4.919552 11 12 13 14 15 11 H 0.000000 12 C 2.157203 0.000000 13 H 2.948815 1.119511 0.000000 14 H 2.138244 1.124770 1.813548 0.000000 15 H 4.141004 2.216963 2.437963 2.904834 0.000000 16 H 2.942576 3.391762 3.860470 4.229698 4.269810 17 C 4.346847 3.466842 3.398356 4.584093 3.360351 18 H 4.147486 3.601860 3.414645 4.663138 4.068183 19 C 4.661257 3.164401 2.956768 4.256954 2.363023 20 H 4.778982 2.976627 2.438325 3.977306 2.230666 21 C 5.526428 4.073663 4.119244 5.078107 2.570347 22 C 5.078873 4.466420 4.654751 5.533924 4.019581 23 O 5.732874 4.756309 4.979594 5.776251 3.633943 24 O 6.347478 4.716312 4.766918 5.591820 2.759628 25 O 5.565586 5.363999 5.646826 6.378597 5.124892 16 17 18 19 20 16 H 0.000000 17 C 2.359889 0.000000 18 H 2.199878 1.089566 0.000000 19 C 3.385448 1.358579 2.217354 0.000000 20 H 4.087456 2.217451 2.745329 1.089568 0.000000 21 C 4.062020 2.306085 3.376799 1.492154 2.271118 22 C 2.575419 1.492917 2.272130 2.305751 3.377008 23 O 3.667230 2.354930 3.384067 2.354603 3.384116 24 O 5.178364 3.510075 4.564874 2.506012 2.938526 25 O 2.741094 2.506552 2.939611 3.509900 4.565362 21 22 23 24 25 21 C 0.000000 22 C 2.274140 0.000000 23 O 1.410656 1.409691 0.000000 24 O 1.218571 3.404650 2.240194 0.000000 25 O 3.405111 1.218794 2.239652 4.444772 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194335 0.784992 1.430726 2 6 0 1.393919 1.337227 0.112632 3 6 0 1.420025 -1.345320 0.135364 4 6 0 1.386350 -0.785915 1.462529 5 1 0 1.970509 1.162995 2.151672 6 1 0 0.184117 1.055912 1.836476 7 1 0 2.372800 -0.938468 1.981263 8 1 0 0.580668 -1.236280 2.095756 9 6 0 2.426541 0.790069 -0.727288 10 1 0 2.413172 1.221077 -1.759226 11 1 0 3.441386 0.978027 -0.279132 12 6 0 2.338350 -0.792744 -0.827955 13 1 0 2.076303 -1.092655 -1.874229 14 1 0 3.391909 -1.131220 -0.626571 15 1 0 0.706755 -2.128638 -0.143697 16 1 0 0.738164 2.139917 -0.242329 17 6 0 -0.774726 0.661690 -1.288793 18 1 0 -0.313257 1.343178 -2.002779 19 6 0 -0.792462 -0.696727 -1.277653 20 1 0 -0.340261 -1.401872 -1.974391 21 6 0 -1.663605 -1.134627 -0.148105 22 6 0 -1.633644 1.139253 -0.164962 23 8 0 -2.155132 0.014497 0.506009 24 8 0 -2.015742 -2.211821 0.299742 25 8 0 -1.953223 2.232405 0.269027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1497797 0.7311527 0.5991162 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.4835570611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003444 0.000666 0.002427 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.682070010981E-02 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045728 0.000082310 0.000271311 2 6 0.000344815 -0.000081569 0.000028603 3 6 -0.000374893 -0.000225644 -0.000213721 4 6 0.000077390 0.000166990 0.000056601 5 1 -0.000015626 -0.000063358 -0.000020938 6 1 0.000245088 -0.000053813 0.000088546 7 1 0.000049152 0.000122125 -0.000090541 8 1 0.000087167 -0.000136179 0.000138387 9 6 0.000054776 0.000005137 -0.000029982 10 1 -0.000023385 -0.000008706 -0.000058584 11 1 -0.000040531 0.000004183 0.000050549 12 6 0.000141969 -0.000137889 -0.000028947 13 1 0.000042384 0.000064803 0.000110195 14 1 0.000096327 -0.000048656 -0.000050784 15 1 -0.000094611 0.000216806 0.000393572 16 1 -0.000297287 0.000115352 0.000195166 17 6 -0.000319558 -0.000130561 -0.000331790 18 1 0.000180752 -0.000028077 0.000075363 19 6 0.000392799 0.000013681 -0.000118949 20 1 0.000026961 0.000108804 -0.000100500 21 6 -0.000128480 -0.000251033 -0.000074496 22 6 -0.000102958 0.000051675 -0.000002713 23 8 -0.000350465 0.000105110 -0.000235216 24 8 -0.000007529 0.000169117 -0.000045145 25 8 -0.000029983 -0.000060609 -0.000005989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393572 RMS 0.000156934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475656 RMS 0.000122758 Search for a saddle point. Step number 75 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00567 0.00093 0.00206 0.00209 0.00465 Eigenvalues --- 0.00888 0.01220 0.01509 0.01931 0.02132 Eigenvalues --- 0.02553 0.02969 0.03147 0.03270 0.03546 Eigenvalues --- 0.03688 0.03752 0.03889 0.04075 0.04471 Eigenvalues --- 0.04631 0.05041 0.05113 0.05549 0.05747 Eigenvalues --- 0.06134 0.06406 0.06636 0.06924 0.07383 Eigenvalues --- 0.07550 0.08178 0.08631 0.09405 0.10037 Eigenvalues --- 0.11292 0.12650 0.13040 0.14470 0.16918 Eigenvalues --- 0.17648 0.21520 0.24536 0.26442 0.28752 Eigenvalues --- 0.31336 0.31648 0.31812 0.31968 0.33094 Eigenvalues --- 0.33673 0.34570 0.35058 0.35391 0.35412 Eigenvalues --- 0.35969 0.37745 0.38155 0.38900 0.39776 Eigenvalues --- 0.43172 0.46456 0.47226 0.49526 0.58972 Eigenvalues --- 0.65501 0.82635 1.19369 1.21515 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 D40 1 0.54823 0.44124 0.19898 -0.18474 0.17657 D49 A12 D42 A18 D23 1 -0.17500 -0.17196 0.16570 -0.15068 0.15042 RFO step: Lambda0=2.607180831D-07 Lambda=-8.78435641D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00683221 RMS(Int)= 0.00001828 Iteration 2 RMS(Cart)= 0.00002431 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72682 0.00004 0.00000 -0.00017 -0.00017 2.72665 R2 2.99128 0.00008 0.00000 0.00007 0.00006 2.99135 R3 2.12550 0.00000 0.00000 0.00004 0.00004 2.12554 R4 2.12001 -0.00009 0.00000 -0.00004 -0.00004 2.11997 R5 2.71960 -0.00011 0.00000 0.00014 0.00015 2.71975 R6 2.07037 0.00001 0.00000 -0.00004 -0.00004 2.07033 R7 5.04361 0.00045 0.00000 -0.00372 -0.00372 5.03989 R8 2.72241 0.00013 0.00000 0.00007 0.00007 2.72248 R9 2.72320 -0.00007 0.00000 -0.00002 -0.00002 2.72318 R10 2.07028 0.00001 0.00000 0.00010 0.00010 2.07038 R11 5.11009 0.00030 0.00000 -0.00095 -0.00095 5.10914 R12 2.12579 0.00000 0.00000 -0.00001 -0.00001 2.12577 R13 2.11525 -0.00016 0.00000 0.00008 0.00008 2.11533 R14 2.11349 0.00000 0.00000 0.00006 0.00006 2.11355 R15 2.12633 0.00000 0.00000 0.00003 0.00003 2.12635 R16 3.00176 -0.00018 0.00000 -0.00030 -0.00029 3.00146 R17 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 R18 2.12551 0.00000 0.00000 0.00005 0.00005 2.12556 R19 2.05898 -0.00001 0.00000 0.00001 0.00001 2.05899 R20 2.56734 0.00019 0.00000 0.00008 0.00008 2.56742 R21 2.82120 0.00000 0.00000 -0.00010 -0.00010 2.82110 R22 2.05899 0.00000 0.00000 -0.00002 -0.00002 2.05896 R23 2.81976 0.00002 0.00000 0.00001 0.00001 2.81977 R24 2.66575 -0.00004 0.00000 -0.00005 -0.00005 2.66570 R25 2.30276 0.00017 0.00000 0.00004 0.00004 2.30281 R26 2.66393 0.00010 0.00000 0.00004 0.00004 2.66397 R27 2.30319 0.00005 0.00000 0.00000 0.00000 2.30319 A1 1.96208 -0.00002 0.00000 0.00022 0.00020 1.96228 A2 1.94061 -0.00005 0.00000 -0.00062 -0.00061 1.93999 A3 1.94175 0.00010 0.00000 0.00036 0.00037 1.94212 A4 1.81001 0.00011 0.00000 0.00028 0.00028 1.81029 A5 1.91944 -0.00006 0.00000 -0.00041 -0.00040 1.91904 A6 1.88433 -0.00008 0.00000 0.00015 0.00014 1.88447 A7 2.07928 -0.00011 0.00000 -0.00006 -0.00006 2.07922 A8 2.08697 0.00024 0.00000 0.00026 0.00026 2.08723 A9 1.84459 0.00021 0.00000 -0.00057 -0.00058 1.84402 A10 2.11639 -0.00013 0.00000 -0.00015 -0.00015 2.11625 A11 1.75212 -0.00004 0.00000 0.00099 0.00098 1.75311 A12 1.08035 -0.00009 0.00000 0.00087 0.00087 1.08122 A13 2.07354 -0.00016 0.00000 0.00066 0.00066 2.07420 A14 2.09103 0.00025 0.00000 -0.00013 -0.00013 2.09089 A15 1.94886 0.00019 0.00000 -0.00203 -0.00203 1.94682 A16 2.11623 -0.00007 0.00000 -0.00045 -0.00045 2.11578 A17 1.65100 0.00001 0.00000 0.00252 0.00252 1.65352 A18 1.05377 -0.00001 0.00000 -0.00011 -0.00011 1.05366 A19 1.94946 -0.00003 0.00000 0.00085 0.00083 1.95030 A20 1.82371 0.00008 0.00000 0.00004 0.00005 1.82375 A21 1.90006 -0.00007 0.00000 0.00004 0.00005 1.90011 A22 1.93013 -0.00004 0.00000 0.00018 0.00018 1.93031 A23 1.96248 0.00013 0.00000 -0.00062 -0.00062 1.96187 A24 1.89205 -0.00007 0.00000 -0.00048 -0.00048 1.89156 A25 1.96427 0.00000 0.00000 -0.00037 -0.00037 1.96390 A26 1.92964 -0.00002 0.00000 -0.00006 -0.00005 1.92958 A27 1.95626 0.00004 0.00000 0.00039 0.00038 1.95664 A28 1.89009 0.00000 0.00000 -0.00029 -0.00029 1.88980 A29 1.90167 -0.00003 0.00000 0.00027 0.00028 1.90194 A30 1.81498 0.00001 0.00000 0.00008 0.00008 1.81506 A31 1.95531 0.00007 0.00000 0.00038 0.00036 1.95567 A32 1.95289 -0.00003 0.00000 0.00003 0.00003 1.95292 A33 1.94103 -0.00001 0.00000 -0.00044 -0.00044 1.94059 A34 1.91683 -0.00002 0.00000 -0.00031 -0.00031 1.91652 A35 1.80957 -0.00002 0.00000 0.00038 0.00039 1.80996 A36 1.88175 0.00001 0.00000 -0.00003 -0.00003 1.88172 A37 1.41176 -0.00023 0.00000 -0.00401 -0.00400 1.40776 A38 1.83318 -0.00006 0.00000 0.00267 0.00266 1.83584 A39 1.56204 0.00044 0.00000 0.00207 0.00207 1.56411 A40 2.26048 0.00004 0.00000 -0.00019 -0.00019 2.26029 A41 2.13753 0.00001 0.00000 0.00015 0.00015 2.13768 A42 1.88196 -0.00006 0.00000 0.00004 0.00004 1.88200 A43 1.80640 -0.00002 0.00000 -0.00239 -0.00241 1.80399 A44 1.40944 -0.00023 0.00000 0.00335 0.00336 1.41280 A45 1.58252 0.00046 0.00000 -0.00131 -0.00131 1.58121 A46 2.26067 0.00004 0.00000 -0.00002 -0.00002 2.26065 A47 1.88311 -0.00001 0.00000 -0.00006 -0.00006 1.88305 A48 2.13701 -0.00004 0.00000 0.00006 0.00006 2.13708 A49 1.89165 0.00005 0.00000 0.00002 0.00002 1.89167 A50 2.35511 -0.00008 0.00000 -0.00005 -0.00005 2.35506 A51 2.03643 0.00004 0.00000 0.00003 0.00003 2.03646 A52 1.89220 0.00004 0.00000 -0.00001 -0.00001 1.89219 A53 2.35437 -0.00006 0.00000 0.00007 0.00007 2.35444 A54 2.03660 0.00002 0.00000 -0.00006 -0.00006 2.03654 A55 1.87585 -0.00002 0.00000 0.00001 0.00001 1.87586 D1 -0.65918 -0.00014 0.00000 -0.00678 -0.00678 -0.66595 D2 2.44752 -0.00008 0.00000 -0.00525 -0.00525 2.44227 D3 1.29168 -0.00010 0.00000 -0.00597 -0.00598 1.28571 D4 1.36145 -0.00004 0.00000 -0.00669 -0.00669 1.35476 D5 -1.81503 0.00001 0.00000 -0.00516 -0.00516 -1.82020 D6 -2.97087 0.00000 0.00000 -0.00589 -0.00589 -2.97676 D7 -2.82074 -0.00012 0.00000 -0.00668 -0.00668 -2.82742 D8 0.28596 -0.00006 0.00000 -0.00515 -0.00515 0.28081 D9 -0.86988 -0.00007 0.00000 -0.00588 -0.00588 -0.87576 D10 -0.22582 0.00004 0.00000 0.01045 0.01046 -0.21536 D11 1.86135 0.00002 0.00000 0.01114 0.01114 1.87249 D12 -2.40328 -0.00005 0.00000 0.01063 0.01063 -2.39264 D13 -2.32375 0.00004 0.00000 0.01091 0.01091 -2.31284 D14 -0.23659 0.00002 0.00000 0.01159 0.01159 -0.22499 D15 1.78197 -0.00006 0.00000 0.01109 0.01109 1.79306 D16 1.94809 0.00010 0.00000 0.01078 0.01078 1.95887 D17 -2.24793 0.00008 0.00000 0.01146 0.01146 -2.23647 D18 -0.22937 0.00001 0.00000 0.01095 0.01095 -0.21841 D19 3.03325 0.00010 0.00000 -0.00248 -0.00248 3.03077 D20 -1.13381 0.00009 0.00000 -0.00315 -0.00315 -1.13696 D21 0.88242 0.00012 0.00000 -0.00285 -0.00285 0.87957 D22 -0.07284 0.00004 0.00000 -0.00404 -0.00404 -0.07689 D23 2.04328 0.00003 0.00000 -0.00471 -0.00471 2.03857 D24 -2.22367 0.00005 0.00000 -0.00442 -0.00442 -2.22808 D25 1.03242 -0.00008 0.00000 -0.00243 -0.00243 1.02999 D26 -3.13464 -0.00009 0.00000 -0.00310 -0.00310 -3.13774 D27 -1.11841 -0.00007 0.00000 -0.00281 -0.00280 -1.12121 D28 2.98761 0.00006 0.00000 -0.00692 -0.00692 2.98070 D29 -1.05068 0.00005 0.00000 -0.00796 -0.00796 -1.05865 D30 0.84023 0.00012 0.00000 -0.00712 -0.00712 0.83311 D31 -1.12360 0.00001 0.00000 -0.00676 -0.00677 -1.13037 D32 1.12129 0.00000 0.00000 -0.00780 -0.00781 1.11348 D33 3.01220 0.00007 0.00000 -0.00697 -0.00697 3.00523 D34 0.97100 -0.00011 0.00000 -0.00752 -0.00752 0.96348 D35 -3.06730 -0.00012 0.00000 -0.00856 -0.00856 -3.07586 D36 -1.17639 -0.00005 0.00000 -0.00772 -0.00772 -1.18411 D37 0.91762 0.00008 0.00000 -0.00567 -0.00567 0.91195 D38 -1.10558 0.00003 0.00000 -0.00635 -0.00635 -1.11194 D39 3.05986 0.00006 0.00000 -0.00543 -0.00544 3.05442 D40 -2.15063 -0.00010 0.00000 -0.00679 -0.00678 -2.15741 D41 2.10936 -0.00014 0.00000 -0.00747 -0.00747 2.10189 D42 -0.00839 -0.00011 0.00000 -0.00655 -0.00655 -0.01494 D43 -0.97550 0.00003 0.00000 -0.00787 -0.00786 -0.98336 D44 -2.99870 -0.00002 0.00000 -0.00855 -0.00854 -3.00724 D45 1.16674 0.00001 0.00000 -0.00763 -0.00763 1.15911 D46 -0.69333 -0.00017 0.00000 -0.00401 -0.00401 -0.69734 D47 -2.85480 -0.00017 0.00000 -0.00390 -0.00390 -2.85870 D48 1.32278 -0.00016 0.00000 -0.00357 -0.00357 1.31920 D49 2.37381 0.00002 0.00000 -0.00286 -0.00286 2.37095 D50 0.21234 0.00002 0.00000 -0.00275 -0.00275 0.20959 D51 -1.89327 0.00003 0.00000 -0.00242 -0.00242 -1.89569 D52 1.36313 0.00001 0.00000 -0.00453 -0.00453 1.35860 D53 -0.79834 0.00000 0.00000 -0.00442 -0.00442 -0.80276 D54 -2.90395 0.00002 0.00000 -0.00409 -0.00409 -2.90804 D55 1.02830 -0.00003 0.00000 -0.00552 -0.00552 1.02278 D56 -3.01016 -0.00003 0.00000 -0.00491 -0.00491 -3.01507 D57 -0.86699 -0.00014 0.00000 -0.00490 -0.00491 -0.87189 D58 -1.12730 0.00008 0.00000 -0.00688 -0.00687 -1.13416 D59 1.11743 0.00008 0.00000 -0.00626 -0.00626 1.11117 D60 -3.02258 -0.00003 0.00000 -0.00626 -0.00625 -3.02884 D61 2.99911 0.00017 0.00000 -0.00479 -0.00478 2.99433 D62 -1.03935 0.00017 0.00000 -0.00417 -0.00417 -1.04352 D63 1.10383 0.00006 0.00000 -0.00417 -0.00417 1.09966 D64 -0.19528 0.00006 0.00000 0.00783 0.00783 -0.18745 D65 1.98624 0.00006 0.00000 0.00790 0.00790 1.99414 D66 -2.28994 0.00005 0.00000 0.00793 0.00793 -2.28201 D67 -2.38097 0.00005 0.00000 0.00783 0.00783 -2.37314 D68 -0.19945 0.00006 0.00000 0.00791 0.00791 -0.19154 D69 1.80755 0.00005 0.00000 0.00793 0.00793 1.81548 D70 1.88954 0.00006 0.00000 0.00800 0.00800 1.89755 D71 -2.21212 0.00006 0.00000 0.00808 0.00808 -2.20404 D72 -0.20512 0.00005 0.00000 0.00810 0.00810 -0.19701 D73 -0.01246 -0.00002 0.00000 0.00731 0.00731 -0.00514 D74 -1.56713 0.00028 0.00000 0.00487 0.00488 -1.56225 D75 1.64864 0.00048 0.00000 0.00505 0.00505 1.65369 D76 1.56730 -0.00037 0.00000 0.00415 0.00415 1.57145 D77 0.01263 -0.00007 0.00000 0.00171 0.00171 0.01434 D78 -3.05479 0.00013 0.00000 0.00189 0.00189 -3.05290 D79 -1.66018 -0.00046 0.00000 0.00413 0.00412 -1.65606 D80 3.06833 -0.00016 0.00000 0.00169 0.00169 3.07002 D81 0.00092 0.00003 0.00000 0.00186 0.00186 0.00278 D82 -1.84333 -0.00016 0.00000 -0.00509 -0.00507 -1.84840 D83 1.29228 -0.00001 0.00000 -0.00583 -0.00582 1.28646 D84 3.06358 -0.00017 0.00000 -0.00163 -0.00163 3.06196 D85 -0.08400 -0.00002 0.00000 -0.00237 -0.00237 -0.08637 D86 0.00051 -0.00008 0.00000 -0.00158 -0.00158 -0.00107 D87 3.13611 0.00007 0.00000 -0.00232 -0.00233 3.13379 D88 1.82048 0.00017 0.00000 -0.00453 -0.00454 1.81594 D89 -1.31964 0.00003 0.00000 -0.00526 -0.00527 -1.32491 D90 -0.00206 0.00003 0.00000 -0.00156 -0.00156 -0.00361 D91 3.14100 -0.00011 0.00000 -0.00229 -0.00228 3.13872 D92 -3.07586 0.00020 0.00000 -0.00139 -0.00139 -3.07726 D93 0.06720 0.00006 0.00000 -0.00212 -0.00212 0.06508 D94 0.00234 -0.00008 0.00000 0.00054 0.00054 0.00288 D95 -3.14042 0.00003 0.00000 0.00112 0.00111 -3.13930 D96 -0.00179 0.00010 0.00000 0.00058 0.00058 -0.00121 D97 -3.13864 -0.00002 0.00000 0.00117 0.00117 -3.13746 Item Value Threshold Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.028413 0.001800 NO RMS Displacement 0.006832 0.001200 NO Predicted change in Energy=-4.281817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.623530 -0.792166 -0.747522 2 6 0 1.521207 -1.309021 0.026853 3 6 0 1.587707 1.372165 -0.030798 4 6 0 2.753067 0.781677 -0.638088 5 1 0 3.607707 -1.168869 -0.354278 6 1 0 2.542086 -1.095618 -1.824463 7 1 0 3.660820 0.945349 0.005823 8 1 0 2.962027 1.199314 -1.655406 9 6 0 1.230893 -0.724128 1.309426 10 1 0 0.291579 -1.128733 1.762084 11 1 0 2.076787 -0.908249 2.028228 12 6 0 1.127890 0.859080 1.234873 13 1 0 0.079999 1.182120 1.460427 14 1 0 1.784874 1.208844 2.078202 15 1 0 1.030325 2.149695 -0.564751 16 1 0 0.902862 -2.115031 -0.383352 17 6 0 -0.681074 -0.638824 -1.319868 18 1 0 -1.123219 -1.301064 -0.576153 19 6 0 -0.668456 0.718823 -1.369655 20 1 0 -1.087235 1.442259 -0.670802 21 6 0 -0.038696 1.124376 -2.660186 22 6 0 -0.055764 -1.148149 -2.576138 23 8 0 0.322731 -0.042857 -3.365034 24 8 0 0.213224 2.188433 -3.198042 25 8 0 0.185894 -2.253089 -3.030203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442883 0.000000 3 C 2.504187 2.682630 0.000000 4 C 1.582952 2.516077 1.440674 0.000000 5 H 1.124789 2.125649 3.262191 2.148392 0.000000 6 H 1.121838 2.124878 3.196565 2.230748 1.817240 7 H 2.159272 3.108146 2.116911 1.124912 2.145323 8 H 2.214684 3.346297 2.134944 1.119384 2.778152 9 C 2.484976 1.439228 2.513555 2.894352 2.935124 10 H 3.442295 2.134366 3.338991 3.933118 3.934121 11 H 2.831464 2.115370 3.111121 3.228381 2.843936 12 C 2.982187 2.512901 1.441045 2.480962 3.575957 13 H 3.904151 3.215276 2.129097 3.421902 4.611402 14 H 3.562597 3.258404 2.124483 2.915150 3.859171 15 H 3.350560 3.543118 1.095598 2.201066 4.207144 16 H 2.200748 1.095569 3.571252 3.446602 2.865704 17 C 3.357306 2.666996 3.294411 3.778356 4.427974 18 H 3.785033 2.712318 3.846126 4.400822 4.737970 19 C 3.675229 3.294998 2.703639 3.499422 4.783298 20 H 4.332242 3.854898 2.751333 3.896839 5.381511 21 C 3.797218 3.946505 3.101655 3.464139 4.885943 22 C 3.263309 3.047669 3.941033 3.920433 4.284637 23 O 3.564620 3.813715 3.836611 3.744680 4.596045 24 O 4.549571 4.933858 3.547806 3.870804 5.557066 25 O 3.645134 3.466975 4.909580 4.639223 4.477155 6 7 8 9 10 6 H 0.000000 7 H 2.960922 0.000000 8 H 2.339155 1.820025 0.000000 9 C 3.417382 3.223520 3.935312 0.000000 10 H 4.234289 4.328748 4.922432 1.118443 0.000000 11 H 3.885208 3.167824 4.335278 1.125217 1.818355 12 C 3.896195 2.816690 3.439990 1.588305 2.220082 13 H 4.694728 3.872237 4.244384 2.231847 2.340044 14 H 4.595075 2.807733 3.914794 2.152740 2.791796 15 H 3.795307 2.948815 2.413343 3.436805 4.087542 16 H 2.408954 4.138082 4.104043 2.215337 2.439128 17 C 3.294243 4.808233 4.094328 3.252089 3.268714 18 H 3.877492 5.317151 4.909777 3.070848 2.738376 19 C 3.715727 4.548174 3.673272 3.587075 3.760707 20 H 4.576432 4.821698 4.174325 3.740088 3.798692 21 C 3.505316 4.563559 3.165364 4.559237 4.974138 22 C 2.704921 4.986207 3.932606 4.114960 4.352149 23 O 2.899518 4.845830 3.381080 4.810351 5.240939 24 O 4.253858 4.867846 3.303634 5.462227 5.967627 25 O 2.888804 5.614496 4.638541 4.718276 4.923551 11 12 13 14 15 11 H 0.000000 12 C 2.157144 0.000000 13 H 2.946049 1.119511 0.000000 14 H 2.137708 1.124796 1.813549 0.000000 15 H 4.143628 2.216722 2.437349 2.905124 0.000000 16 H 2.941112 3.393321 3.866243 4.229106 4.270486 17 C 4.346049 3.470269 3.409561 4.587118 3.357816 18 H 4.144532 3.607427 3.429518 4.669287 4.067631 19 C 4.661473 3.167032 2.963813 4.259890 2.362440 20 H 4.777101 2.979677 2.443817 3.982526 2.235123 21 C 5.530647 4.074652 4.122726 5.077879 2.566112 22 C 5.079913 4.466969 4.662880 5.532291 4.012611 23 O 5.736976 4.756145 4.984432 5.773512 3.626232 24 O 6.354227 4.717470 4.767782 5.591818 2.757422 25 O 5.565231 5.363191 5.654877 6.374756 5.116251 16 17 18 19 20 16 H 0.000000 17 C 2.359047 0.000000 18 H 2.191967 1.089571 0.000000 19 C 3.387117 1.358619 2.217295 0.000000 20 H 4.086249 2.217467 2.745192 1.089555 0.000000 21 C 4.069922 2.306074 3.376706 1.492160 2.271152 22 C 2.581112 1.492863 2.272176 2.305771 3.377048 23 O 3.677076 2.354890 3.384038 2.354601 3.384149 24 O 5.188245 3.510084 4.564753 2.506015 2.938521 25 O 2.745710 2.506537 2.939810 3.509928 4.565438 21 22 23 24 25 21 C 0.000000 22 C 2.274143 0.000000 23 O 1.410629 1.409712 0.000000 24 O 1.218593 3.404688 2.240208 0.000000 25 O 3.405088 1.218796 2.239634 4.444776 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200823 0.796825 1.423450 2 6 0 1.402742 1.334188 0.099674 3 6 0 1.410548 -1.347995 0.148023 4 6 0 1.373911 -0.775954 1.469752 5 1 0 1.984105 1.172597 2.137882 6 1 0 0.195338 1.083440 1.830110 7 1 0 2.354377 -0.935864 1.997522 8 1 0 0.558304 -1.211483 2.100721 9 6 0 2.431637 0.772223 -0.735160 10 1 0 2.418222 1.190964 -1.772171 11 1 0 3.448049 0.961715 -0.291186 12 6 0 2.337059 -0.811183 -0.816354 13 1 0 2.080134 -1.122844 -1.860463 14 1 0 3.387735 -1.152097 -0.604165 15 1 0 0.694079 -2.129935 -0.126887 16 1 0 0.752548 2.137985 -0.262858 17 6 0 -0.770664 0.658510 -1.290517 18 1 0 -0.306257 1.335897 -2.006505 19 6 0 -0.794487 -0.699820 -1.275829 20 1 0 -0.344422 -1.408787 -1.970046 21 6 0 -1.669437 -1.130765 -0.146541 22 6 0 -1.627133 1.142885 -0.167805 23 8 0 -2.155206 0.022253 0.504958 24 8 0 -2.028685 -2.205186 0.302378 25 8 0 -1.940136 2.238547 0.264651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1499881 0.7313361 0.5991233 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.4970086409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003001 0.000391 0.002185 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.682723178414E-02 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071577 0.000080381 0.000275172 2 6 0.000327140 -0.000068367 0.000009598 3 6 -0.000405901 -0.000213593 -0.000232804 4 6 0.000059276 0.000168661 0.000037219 5 1 -0.000008714 -0.000063558 -0.000035956 6 1 0.000232597 -0.000036956 0.000099437 7 1 0.000032093 0.000102733 -0.000066241 8 1 0.000097095 -0.000114066 0.000127323 9 6 0.000035985 0.000025237 -0.000020111 10 1 -0.000023272 -0.000005751 -0.000056694 11 1 -0.000040666 0.000005482 0.000047775 12 6 0.000153436 -0.000139367 -0.000027134 13 1 0.000040885 0.000060221 0.000100103 14 1 0.000093201 -0.000050865 -0.000050506 15 1 -0.000089759 0.000212643 0.000403642 16 1 -0.000258069 0.000094829 0.000174522 17 6 -0.000304231 -0.000168536 -0.000256196 18 1 0.000140106 -0.000016452 0.000062575 19 6 0.000444224 0.000019011 -0.000126676 20 1 0.000026518 0.000117229 -0.000107092 21 6 -0.000127459 -0.000237064 -0.000066067 22 6 -0.000111119 0.000049067 -0.000005271 23 8 -0.000353974 0.000102903 -0.000244666 24 8 0.000016229 0.000146973 -0.000024690 25 8 -0.000047198 -0.000070796 -0.000017264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444224 RMS 0.000154704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467035 RMS 0.000120662 Search for a saddle point. Step number 76 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00585 0.00086 0.00206 0.00215 0.00457 Eigenvalues --- 0.00890 0.01215 0.01509 0.01930 0.02130 Eigenvalues --- 0.02551 0.02960 0.03143 0.03263 0.03540 Eigenvalues --- 0.03686 0.03750 0.03885 0.04074 0.04471 Eigenvalues --- 0.04627 0.05040 0.05109 0.05545 0.05739 Eigenvalues --- 0.06133 0.06406 0.06633 0.06923 0.07379 Eigenvalues --- 0.07550 0.08159 0.08626 0.09401 0.10034 Eigenvalues --- 0.11288 0.12651 0.13041 0.14483 0.16914 Eigenvalues --- 0.17639 0.21459 0.24485 0.26445 0.28755 Eigenvalues --- 0.31326 0.31648 0.31812 0.31968 0.33092 Eigenvalues --- 0.33674 0.34560 0.35055 0.35390 0.35408 Eigenvalues --- 0.35963 0.37743 0.38135 0.38900 0.39748 Eigenvalues --- 0.43158 0.46469 0.47224 0.49455 0.58971 Eigenvalues --- 0.65354 0.81846 1.19355 1.21432 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 D49 1 0.55144 0.44090 0.19681 -0.18726 -0.17772 D40 A12 D42 A18 D50 1 0.17504 -0.17080 0.16400 -0.15299 -0.14863 RFO step: Lambda0=1.030403934D-07 Lambda=-9.82268526D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00766984 RMS(Int)= 0.00002604 Iteration 2 RMS(Cart)= 0.00003347 RMS(Int)= 0.00000628 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72665 0.00006 0.00000 -0.00024 -0.00024 2.72642 R2 2.99135 0.00008 0.00000 0.00016 0.00016 2.99150 R3 2.12554 0.00000 0.00000 0.00001 0.00001 2.12555 R4 2.11997 -0.00010 0.00000 -0.00002 -0.00002 2.11995 R5 2.71975 -0.00009 0.00000 0.00005 0.00005 2.71980 R6 2.07033 0.00001 0.00000 0.00000 0.00000 2.07033 R7 5.03989 0.00045 0.00000 -0.00322 -0.00322 5.03667 R8 2.72248 0.00011 0.00000 0.00005 0.00005 2.72253 R9 2.72318 -0.00008 0.00000 -0.00018 -0.00018 2.72300 R10 2.07038 0.00000 0.00000 0.00010 0.00010 2.07048 R11 5.10914 0.00025 0.00000 0.00102 0.00102 5.11016 R12 2.12577 0.00000 0.00000 -0.00002 -0.00002 2.12576 R13 2.11533 -0.00014 0.00000 0.00013 0.00013 2.11546 R14 2.11355 0.00000 0.00000 0.00008 0.00008 2.11363 R15 2.12635 0.00000 0.00000 0.00000 0.00000 2.12635 R16 3.00146 -0.00019 0.00000 -0.00013 -0.00013 3.00133 R17 2.11557 0.00000 0.00000 -0.00002 -0.00002 2.11555 R18 2.12556 0.00000 0.00000 0.00003 0.00003 2.12559 R19 2.05899 0.00000 0.00000 0.00001 0.00001 2.05900 R20 2.56742 0.00021 0.00000 0.00004 0.00004 2.56746 R21 2.82110 0.00001 0.00000 -0.00009 -0.00009 2.82101 R22 2.05896 0.00000 0.00000 -0.00002 -0.00002 2.05894 R23 2.81977 0.00001 0.00000 0.00001 0.00001 2.81979 R24 2.66570 -0.00004 0.00000 -0.00008 -0.00008 2.66562 R25 2.30281 0.00014 0.00000 0.00003 0.00003 2.30284 R26 2.66397 0.00010 0.00000 0.00007 0.00007 2.66404 R27 2.30319 0.00006 0.00000 -0.00001 -0.00001 2.30318 A1 1.96228 -0.00003 0.00000 0.00024 0.00021 1.96249 A2 1.93999 -0.00004 0.00000 -0.00061 -0.00060 1.93939 A3 1.94212 0.00010 0.00000 0.00025 0.00026 1.94238 A4 1.81029 0.00011 0.00000 0.00047 0.00048 1.81077 A5 1.91904 -0.00006 0.00000 -0.00067 -0.00066 1.91838 A6 1.88447 -0.00008 0.00000 0.00032 0.00031 1.88478 A7 2.07922 -0.00011 0.00000 0.00024 0.00023 2.07945 A8 2.08723 0.00024 0.00000 -0.00004 -0.00004 2.08719 A9 1.84402 0.00022 0.00000 0.00013 0.00012 1.84414 A10 2.11625 -0.00012 0.00000 -0.00016 -0.00015 2.11609 A11 1.75311 -0.00005 0.00000 0.00014 0.00014 1.75325 A12 1.08122 -0.00009 0.00000 0.00091 0.00092 1.08214 A13 2.07420 -0.00016 0.00000 0.00092 0.00091 2.07511 A14 2.09089 0.00024 0.00000 -0.00022 -0.00022 2.09067 A15 1.94682 0.00019 0.00000 -0.00322 -0.00323 1.94360 A16 2.11578 -0.00007 0.00000 -0.00064 -0.00064 2.11514 A17 1.65352 0.00000 0.00000 0.00418 0.00418 1.65769 A18 1.05366 0.00000 0.00000 -0.00110 -0.00110 1.05257 A19 1.95030 -0.00002 0.00000 0.00100 0.00097 1.95127 A20 1.82375 0.00007 0.00000 -0.00003 -0.00002 1.82373 A21 1.90011 -0.00006 0.00000 0.00009 0.00010 1.90021 A22 1.93031 -0.00005 0.00000 0.00022 0.00022 1.93054 A23 1.96187 0.00012 0.00000 -0.00075 -0.00074 1.96113 A24 1.89156 -0.00006 0.00000 -0.00051 -0.00051 1.89105 A25 1.96390 0.00000 0.00000 -0.00050 -0.00050 1.96341 A26 1.92958 -0.00002 0.00000 0.00015 0.00015 1.92974 A27 1.95664 0.00004 0.00000 0.00042 0.00039 1.95703 A28 1.88980 0.00001 0.00000 -0.00033 -0.00033 1.88947 A29 1.90194 -0.00003 0.00000 0.00031 0.00032 1.90227 A30 1.81506 0.00000 0.00000 -0.00003 -0.00002 1.81504 A31 1.95567 0.00007 0.00000 0.00048 0.00045 1.95612 A32 1.95292 -0.00003 0.00000 0.00005 0.00006 1.95297 A33 1.94059 -0.00001 0.00000 -0.00049 -0.00049 1.94010 A34 1.91652 -0.00002 0.00000 -0.00056 -0.00055 1.91596 A35 1.80996 -0.00002 0.00000 0.00040 0.00041 1.81036 A36 1.88172 0.00001 0.00000 0.00013 0.00013 1.88185 A37 1.40776 -0.00020 0.00000 -0.00454 -0.00453 1.40322 A38 1.83584 -0.00009 0.00000 0.00375 0.00374 1.83958 A39 1.56411 0.00045 0.00000 0.00110 0.00110 1.56522 A40 2.26029 0.00004 0.00000 -0.00030 -0.00030 2.25999 A41 2.13768 0.00001 0.00000 0.00029 0.00029 2.13798 A42 1.88200 -0.00006 0.00000 0.00005 0.00005 1.88204 A43 1.80399 0.00002 0.00000 -0.00370 -0.00371 1.80028 A44 1.41280 -0.00024 0.00000 0.00377 0.00377 1.41658 A45 1.58121 0.00044 0.00000 -0.00021 -0.00021 1.58100 A46 2.26065 0.00004 0.00000 0.00002 0.00002 2.26067 A47 1.88305 -0.00001 0.00000 -0.00005 -0.00005 1.88301 A48 2.13708 -0.00004 0.00000 0.00000 0.00000 2.13708 A49 1.89167 0.00005 0.00000 0.00001 0.00001 1.89168 A50 2.35506 -0.00008 0.00000 -0.00004 -0.00004 2.35502 A51 2.03646 0.00003 0.00000 0.00003 0.00003 2.03649 A52 1.89219 0.00004 0.00000 -0.00004 -0.00004 1.89215 A53 2.35444 -0.00006 0.00000 0.00011 0.00011 2.35454 A54 2.03654 0.00002 0.00000 -0.00008 -0.00008 2.03647 A55 1.87586 -0.00002 0.00000 0.00002 0.00002 1.87588 D1 -0.66595 -0.00013 0.00000 -0.00882 -0.00882 -0.67477 D2 2.44227 -0.00007 0.00000 -0.00732 -0.00732 2.43495 D3 1.28571 -0.00010 0.00000 -0.00843 -0.00843 1.27727 D4 1.35476 -0.00004 0.00000 -0.00847 -0.00847 1.34629 D5 -1.82020 0.00002 0.00000 -0.00697 -0.00697 -1.82717 D6 -2.97676 0.00000 0.00000 -0.00808 -0.00808 -2.98485 D7 -2.82742 -0.00010 0.00000 -0.00831 -0.00830 -2.83572 D8 0.28081 -0.00004 0.00000 -0.00680 -0.00680 0.27401 D9 -0.87576 -0.00007 0.00000 -0.00792 -0.00792 -0.88367 D10 -0.21536 0.00004 0.00000 0.01391 0.01391 -0.20145 D11 1.87249 0.00001 0.00000 0.01468 0.01468 1.88716 D12 -2.39264 -0.00005 0.00000 0.01412 0.01412 -2.37853 D13 -2.31284 0.00004 0.00000 0.01423 0.01423 -2.29861 D14 -0.22499 0.00000 0.00000 0.01499 0.01499 -0.21000 D15 1.79306 -0.00006 0.00000 0.01443 0.01443 1.80749 D16 1.95887 0.00010 0.00000 0.01391 0.01391 1.97278 D17 -2.23647 0.00007 0.00000 0.01468 0.01467 -2.22179 D18 -0.21841 0.00001 0.00000 0.01411 0.01411 -0.20430 D19 3.03077 0.00010 0.00000 -0.00409 -0.00410 3.02667 D20 -1.13696 0.00009 0.00000 -0.00475 -0.00475 -1.14171 D21 0.87957 0.00011 0.00000 -0.00444 -0.00445 0.87512 D22 -0.07689 0.00003 0.00000 -0.00562 -0.00562 -0.08251 D23 2.03857 0.00003 0.00000 -0.00628 -0.00628 2.03229 D24 -2.22808 0.00004 0.00000 -0.00597 -0.00597 -2.23406 D25 1.02999 -0.00009 0.00000 -0.00445 -0.00445 1.02554 D26 -3.13774 -0.00009 0.00000 -0.00512 -0.00511 3.14034 D27 -1.12121 -0.00008 0.00000 -0.00481 -0.00480 -1.12601 D28 2.98070 0.00007 0.00000 -0.00536 -0.00535 2.97534 D29 -1.05865 0.00007 0.00000 -0.00663 -0.00663 -1.06528 D30 0.83311 0.00013 0.00000 -0.00596 -0.00595 0.82716 D31 -1.13037 0.00001 0.00000 -0.00497 -0.00497 -1.13534 D32 1.11348 0.00001 0.00000 -0.00624 -0.00625 1.10722 D33 3.00523 0.00007 0.00000 -0.00557 -0.00557 2.99966 D34 0.96348 -0.00009 0.00000 -0.00530 -0.00530 0.95818 D35 -3.07586 -0.00009 0.00000 -0.00658 -0.00658 -3.08244 D36 -1.18411 -0.00003 0.00000 -0.00590 -0.00590 -1.19001 D37 0.91195 0.00008 0.00000 -0.00741 -0.00741 0.90453 D38 -1.11194 0.00004 0.00000 -0.00812 -0.00812 -1.12006 D39 3.05442 0.00007 0.00000 -0.00710 -0.00711 3.04731 D40 -2.15741 -0.00010 0.00000 -0.00826 -0.00826 -2.16567 D41 2.10189 -0.00014 0.00000 -0.00897 -0.00897 2.09292 D42 -0.01494 -0.00010 0.00000 -0.00795 -0.00796 -0.02290 D43 -0.98336 0.00003 0.00000 -0.01106 -0.01105 -0.99441 D44 -3.00724 -0.00001 0.00000 -0.01177 -0.01176 -3.01900 D45 1.15911 0.00003 0.00000 -0.01075 -0.01075 1.14837 D46 -0.69734 -0.00016 0.00000 -0.00588 -0.00588 -0.70322 D47 -2.85870 -0.00017 0.00000 -0.00554 -0.00553 -2.86423 D48 1.31920 -0.00016 0.00000 -0.00540 -0.00540 1.31380 D49 2.37095 0.00003 0.00000 -0.00500 -0.00500 2.36595 D50 0.20959 0.00002 0.00000 -0.00466 -0.00466 0.20494 D51 -1.89569 0.00003 0.00000 -0.00452 -0.00452 -1.90021 D52 1.35860 0.00001 0.00000 -0.00662 -0.00662 1.35197 D53 -0.80276 0.00000 0.00000 -0.00628 -0.00628 -0.80904 D54 -2.90804 0.00002 0.00000 -0.00614 -0.00615 -2.91419 D55 1.02278 -0.00003 0.00000 -0.00334 -0.00334 1.01944 D56 -3.01507 -0.00002 0.00000 -0.00260 -0.00261 -3.01768 D57 -0.87189 -0.00012 0.00000 -0.00290 -0.00291 -0.87480 D58 -1.13416 0.00008 0.00000 -0.00542 -0.00541 -1.13958 D59 1.11117 0.00008 0.00000 -0.00468 -0.00468 1.10649 D60 -3.02884 -0.00002 0.00000 -0.00498 -0.00498 -3.03382 D61 2.99433 0.00017 0.00000 -0.00235 -0.00234 2.99199 D62 -1.04352 0.00017 0.00000 -0.00161 -0.00161 -1.04513 D63 1.09966 0.00007 0.00000 -0.00191 -0.00191 1.09775 D64 -0.18745 0.00006 0.00000 0.01118 0.01118 -0.17627 D65 1.99414 0.00006 0.00000 0.01117 0.01117 2.00531 D66 -2.28201 0.00005 0.00000 0.01128 0.01128 -2.27073 D67 -2.37314 0.00005 0.00000 0.01130 0.01130 -2.36184 D68 -0.19154 0.00005 0.00000 0.01129 0.01129 -0.18025 D69 1.81548 0.00004 0.00000 0.01140 0.01141 1.82689 D70 1.89755 0.00006 0.00000 0.01155 0.01155 1.90910 D71 -2.20404 0.00006 0.00000 0.01155 0.01154 -2.19250 D72 -0.19701 0.00005 0.00000 0.01166 0.01166 -0.18536 D73 -0.00514 -0.00003 0.00000 0.00617 0.00617 0.00102 D74 -1.56225 0.00027 0.00000 0.00424 0.00424 -1.55801 D75 1.65369 0.00045 0.00000 0.00465 0.00465 1.65834 D76 1.57145 -0.00035 0.00000 0.00317 0.00316 1.57461 D77 0.01434 -0.00005 0.00000 0.00124 0.00124 0.01558 D78 -3.05290 0.00013 0.00000 0.00165 0.00164 -3.05125 D79 -1.65606 -0.00047 0.00000 0.00366 0.00365 -1.65240 D80 3.07002 -0.00017 0.00000 0.00173 0.00173 3.07175 D81 0.00278 0.00002 0.00000 0.00214 0.00214 0.00492 D82 -1.84840 -0.00012 0.00000 -0.00628 -0.00627 -1.85467 D83 1.28646 0.00003 0.00000 -0.00733 -0.00732 1.27914 D84 3.06196 -0.00017 0.00000 -0.00154 -0.00154 3.06041 D85 -0.08637 -0.00003 0.00000 -0.00259 -0.00259 -0.08896 D86 -0.00107 -0.00007 0.00000 -0.00196 -0.00196 -0.00303 D87 3.13379 0.00007 0.00000 -0.00300 -0.00301 3.13078 D88 1.81594 0.00021 0.00000 -0.00562 -0.00563 1.81032 D89 -1.32491 0.00006 0.00000 -0.00649 -0.00649 -1.33140 D90 -0.00361 0.00004 0.00000 -0.00164 -0.00164 -0.00525 D91 3.13872 -0.00010 0.00000 -0.00251 -0.00251 3.13622 D92 -3.07726 0.00021 0.00000 -0.00127 -0.00127 -3.07853 D93 0.06508 0.00006 0.00000 -0.00214 -0.00214 0.06294 D94 0.00288 -0.00009 0.00000 0.00039 0.00038 0.00326 D95 -3.13930 0.00003 0.00000 0.00107 0.00107 -3.13823 D96 -0.00121 0.00010 0.00000 0.00089 0.00090 -0.00031 D97 -3.13746 -0.00002 0.00000 0.00172 0.00173 -3.13574 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.031229 0.001800 NO RMS Displacement 0.007670 0.001200 NO Predicted change in Energy=-4.892569D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.624283 -0.796927 -0.742196 2 6 0 1.519083 -1.310580 0.029969 3 6 0 1.587350 1.370144 -0.032205 4 6 0 2.749211 0.778162 -0.644784 5 1 0 3.606887 -1.168418 -0.340143 6 1 0 2.549735 -1.108576 -1.817286 7 1 0 3.662097 0.949433 -0.010190 8 1 0 2.948174 1.189538 -1.666721 9 6 0 1.226459 -0.723735 1.311158 10 1 0 0.282854 -1.123348 1.759412 11 1 0 2.067807 -0.912859 2.033985 12 6 0 1.132951 0.859986 1.236496 13 1 0 0.088490 1.189143 1.468964 14 1 0 1.797769 1.206430 2.075066 15 1 0 1.028184 2.147817 -0.564191 16 1 0 0.901044 -2.116824 -0.380242 17 6 0 -0.677199 -0.639061 -1.322506 18 1 0 -1.117123 -1.304639 -0.580446 19 6 0 -0.670938 0.718752 -1.369518 20 1 0 -1.092971 1.438800 -0.669142 21 6 0 -0.043793 1.129812 -2.659588 22 6 0 -0.047542 -1.142906 -2.578756 23 8 0 0.324612 -0.034240 -3.366000 24 8 0 0.200923 2.196109 -3.196367 25 8 0 0.202419 -2.245674 -3.033594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442757 0.000000 3 C 2.505098 2.682314 0.000000 4 C 1.583036 2.516218 1.440700 0.000000 5 H 1.124795 2.125117 3.258474 2.148857 0.000000 6 H 1.121829 2.124948 3.202617 2.230321 1.817445 7 H 2.159320 3.114768 2.117087 1.124902 2.144110 8 H 2.214880 3.342402 2.134503 1.119451 2.784541 9 C 2.485062 1.439257 2.513801 2.898306 2.931037 10 H 3.441931 2.134079 3.336031 3.934313 3.931840 11 H 2.833777 2.115505 3.116421 3.240320 2.840874 12 C 2.980714 2.513197 1.440952 2.481574 3.566591 13 H 3.906911 3.219614 2.129049 3.422904 4.605440 14 H 3.554368 3.255062 2.124069 2.913116 3.840058 15 H 3.354212 3.543236 1.095652 2.200996 4.206819 16 H 2.200612 1.095571 3.570867 3.444800 2.867520 17 C 3.355811 2.665292 3.290891 3.769365 4.427037 18 H 3.779161 2.705961 3.843073 4.392122 4.732079 19 C 3.680937 3.297415 2.704179 3.496597 4.787569 20 H 4.338409 3.856251 2.755817 3.898641 5.384654 21 C 3.808850 3.953708 3.101859 3.461786 4.897872 22 C 3.260568 3.047602 3.933601 3.905455 4.285661 23 O 3.571348 3.819478 3.831579 3.734125 4.606029 24 O 4.566606 4.944053 3.551946 3.874908 5.574823 25 O 3.635216 3.463153 4.899032 4.619106 4.472758 6 7 8 9 10 6 H 0.000000 7 H 2.956070 0.000000 8 H 2.337253 1.819734 0.000000 9 C 3.418527 3.236941 3.936074 0.000000 10 H 4.234589 4.341336 4.918512 1.118487 0.000000 11 H 3.886239 3.191950 4.346302 1.125217 1.818174 12 C 3.899757 2.821136 3.439812 1.588235 2.220298 13 H 4.704963 3.875051 4.243855 2.231363 2.338751 14 H 4.590764 2.808925 3.914676 2.153018 2.796868 15 H 3.806503 2.946276 2.412516 3.435413 4.081075 16 H 2.408286 4.142739 4.096071 2.215271 2.438703 17 C 3.298235 4.803642 4.074995 3.250734 3.264116 18 H 3.874798 5.314788 4.891579 3.067245 2.732717 19 C 3.729928 4.547107 3.661685 3.587047 3.754098 20 H 4.590933 4.825388 4.169909 3.738704 3.788849 21 C 3.527923 4.559108 3.152970 4.562455 4.971015 22 C 2.706818 4.973614 3.904666 4.114634 4.350775 23 O 2.916142 4.834033 3.356822 4.812956 5.240015 24 O 4.282491 4.866790 3.301573 5.467632 5.965338 25 O 2.877896 5.596342 4.605235 4.716124 4.923311 11 12 13 14 15 11 H 0.000000 12 C 2.157064 0.000000 13 H 2.941999 1.119502 0.000000 14 H 2.136819 1.124813 1.813641 0.000000 15 H 4.147177 2.216294 2.436349 2.905882 0.000000 16 H 2.939279 3.395441 3.874174 4.228081 4.270500 17 C 4.344659 3.474518 3.423582 4.590730 3.354111 18 H 4.139145 3.612439 3.445654 4.674806 4.064734 19 C 4.663337 3.172581 2.975731 4.265853 2.361735 20 H 4.777836 2.986840 2.455540 3.992625 2.238977 21 C 5.537236 4.078848 4.131096 5.080764 2.564402 22 C 5.079863 4.467806 4.673435 5.530155 4.005561 23 O 5.741998 4.757733 4.992925 5.771885 3.620293 24 O 6.364552 4.722730 4.774089 5.596193 2.759536 25 O 5.562053 5.361407 5.664272 6.368718 5.107113 16 17 18 19 20 16 H 0.000000 17 C 2.358494 0.000000 18 H 2.184656 1.089578 0.000000 19 C 3.389732 1.358641 2.217166 0.000000 20 H 4.086811 2.217489 2.744979 1.089544 0.000000 21 C 4.077839 2.306058 3.376598 1.492167 2.271150 22 C 2.584916 1.492813 2.272312 2.305786 3.377092 23 O 3.685672 2.354847 3.384055 2.354583 3.384145 24 O 5.198280 3.510078 4.564595 2.506014 2.938459 25 O 2.746808 2.506543 2.940182 3.509946 4.565525 21 22 23 24 25 21 C 0.000000 22 C 2.274158 0.000000 23 O 1.410588 1.409750 0.000000 24 O 1.218609 3.404733 2.240208 0.000000 25 O 3.405056 1.218793 2.239613 4.444765 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209093 0.807471 1.416334 2 6 0 1.412607 1.329691 0.086892 3 6 0 1.400715 -1.351587 0.160444 4 6 0 1.359715 -0.767227 1.476672 5 1 0 2.001054 1.179072 2.123351 6 1 0 0.209556 1.111664 1.824861 7 1 0 2.332504 -0.936521 2.015584 8 1 0 0.532143 -1.186423 2.103226 9 6 0 2.436786 0.752802 -0.743600 10 1 0 2.421326 1.158229 -1.785907 11 1 0 3.455397 0.944720 -0.305749 12 6 0 2.336737 -0.831143 -0.803580 13 1 0 2.086893 -1.155721 -1.845459 14 1 0 3.384227 -1.173461 -0.578216 15 1 0 0.680793 -2.131466 -0.111503 16 1 0 0.767881 2.134715 -0.282621 17 6 0 -0.765758 0.654690 -1.292556 18 1 0 -0.296912 1.326760 -2.010668 19 6 0 -0.798191 -0.703435 -1.273884 20 1 0 -0.351727 -1.417298 -1.965387 21 6 0 -1.677790 -1.125419 -0.144814 22 6 0 -1.618614 1.147819 -0.170972 23 8 0 -2.155596 0.032541 0.503714 24 8 0 -2.046308 -2.196190 0.305355 25 8 0 -1.922462 2.246618 0.260041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1502330 0.7313121 0.5990033 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.4914382664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003094 0.000417 0.002729 Ang= 0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.683421551713E-02 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071535 0.000081632 0.000267088 2 6 0.000330688 -0.000093393 -0.000014003 3 6 -0.000405532 -0.000170081 -0.000273111 4 6 0.000043251 0.000172977 0.000032359 5 1 -0.000000167 -0.000055866 -0.000051313 6 1 0.000236344 -0.000018690 0.000120982 7 1 0.000016088 0.000079788 -0.000043534 8 1 0.000109029 -0.000091027 0.000125628 9 6 0.000021434 0.000058180 -0.000012766 10 1 -0.000019626 -0.000006893 -0.000050101 11 1 -0.000036995 0.000005636 0.000042083 12 6 0.000148100 -0.000147565 -0.000020509 13 1 0.000039507 0.000058585 0.000092229 14 1 0.000087273 -0.000049875 -0.000048143 15 1 -0.000094857 0.000197739 0.000394443 16 1 -0.000230367 0.000080420 0.000170986 17 6 -0.000296855 -0.000189987 -0.000182272 18 1 0.000098702 -0.000014588 0.000043121 19 6 0.000462357 0.000006652 -0.000132500 20 1 0.000037650 0.000121899 -0.000102813 21 6 -0.000119483 -0.000213819 -0.000054225 22 6 -0.000114008 0.000063923 -0.000016034 23 8 -0.000350959 0.000089854 -0.000251536 24 8 0.000045837 0.000124809 0.000002935 25 8 -0.000078945 -0.000090313 -0.000038993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462357 RMS 0.000151955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000483137 RMS 0.000120806 Search for a saddle point. Step number 77 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 38 39 40 41 42 43 44 45 46 47 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00576 0.00082 0.00190 0.00219 0.00468 Eigenvalues --- 0.00882 0.01192 0.01509 0.01927 0.02125 Eigenvalues --- 0.02544 0.02946 0.03132 0.03250 0.03519 Eigenvalues --- 0.03680 0.03747 0.03874 0.04072 0.04471 Eigenvalues --- 0.04619 0.05030 0.05102 0.05535 0.05724 Eigenvalues --- 0.06132 0.06405 0.06625 0.06923 0.07370 Eigenvalues --- 0.07549 0.08117 0.08618 0.09394 0.10032 Eigenvalues --- 0.11286 0.12653 0.13041 0.14499 0.16907 Eigenvalues --- 0.17631 0.21346 0.24388 0.26447 0.28759 Eigenvalues --- 0.31310 0.31648 0.31813 0.31968 0.33088 Eigenvalues --- 0.33674 0.34540 0.35051 0.35386 0.35403 Eigenvalues --- 0.35952 0.37742 0.38099 0.38898 0.39702 Eigenvalues --- 0.43133 0.46485 0.47216 0.49312 0.58969 Eigenvalues --- 0.65110 0.80672 1.19328 1.21312 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 D49 1 0.55753 0.42863 0.20280 -0.19647 -0.18743 D40 D42 A12 A18 D50 1 0.18097 0.17015 -0.16374 -0.15984 -0.15783 RFO step: Lambda0=2.494398743D-08 Lambda=-7.98464480D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00564129 RMS(Int)= 0.00001456 Iteration 2 RMS(Cart)= 0.00001817 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72642 0.00008 0.00000 -0.00018 -0.00018 2.72624 R2 2.99150 0.00008 0.00000 0.00015 0.00015 2.99165 R3 2.12555 0.00000 0.00000 0.00002 0.00002 2.12558 R4 2.11995 -0.00013 0.00000 -0.00002 -0.00002 2.11993 R5 2.71980 -0.00007 0.00000 0.00004 0.00004 2.71984 R6 2.07033 0.00001 0.00000 0.00000 0.00000 2.07033 R7 5.03667 0.00048 0.00000 -0.00405 -0.00405 5.03263 R8 2.72253 0.00008 0.00000 -0.00001 -0.00001 2.72252 R9 2.72300 -0.00008 0.00000 -0.00017 -0.00017 2.72283 R10 2.07048 0.00000 0.00000 0.00007 0.00007 2.07056 R11 5.11016 0.00019 0.00000 0.00248 0.00248 5.11264 R12 2.12576 0.00000 0.00000 -0.00001 -0.00001 2.12575 R13 2.11546 -0.00013 0.00000 0.00003 0.00003 2.11548 R14 2.11363 0.00000 0.00000 0.00007 0.00007 2.11371 R15 2.12635 0.00000 0.00000 0.00000 0.00000 2.12635 R16 3.00133 -0.00020 0.00000 0.00001 0.00001 3.00134 R17 2.11555 0.00000 0.00000 -0.00003 -0.00003 2.11552 R18 2.12559 0.00000 0.00000 0.00001 0.00001 2.12560 R19 2.05900 0.00000 0.00000 0.00001 0.00001 2.05901 R20 2.56746 0.00022 0.00000 0.00003 0.00003 2.56749 R21 2.82101 0.00002 0.00000 0.00000 0.00001 2.82101 R22 2.05894 0.00000 0.00000 0.00000 0.00000 2.05894 R23 2.81979 0.00000 0.00000 -0.00008 -0.00008 2.81971 R24 2.66562 -0.00003 0.00000 -0.00004 -0.00004 2.66558 R25 2.30284 0.00012 0.00000 0.00000 0.00000 2.30284 R26 2.66404 0.00009 0.00000 0.00004 0.00004 2.66408 R27 2.30318 0.00008 0.00000 -0.00001 -0.00001 2.30317 A1 1.96249 -0.00003 0.00000 0.00029 0.00027 1.96276 A2 1.93939 -0.00003 0.00000 -0.00048 -0.00047 1.93892 A3 1.94238 0.00011 0.00000 0.00012 0.00013 1.94251 A4 1.81077 0.00010 0.00000 0.00014 0.00015 1.81092 A5 1.91838 -0.00007 0.00000 -0.00039 -0.00038 1.91800 A6 1.88478 -0.00009 0.00000 0.00031 0.00031 1.88509 A7 2.07945 -0.00013 0.00000 0.00026 0.00025 2.07971 A8 2.08719 0.00025 0.00000 -0.00037 -0.00038 2.08681 A9 1.84414 0.00024 0.00000 0.00155 0.00155 1.84569 A10 2.11609 -0.00012 0.00000 0.00017 0.00018 2.11627 A11 1.75325 -0.00007 0.00000 -0.00185 -0.00185 1.75140 A12 1.08214 -0.00008 0.00000 0.00210 0.00210 1.08424 A13 2.07511 -0.00015 0.00000 0.00065 0.00065 2.07576 A14 2.09067 0.00024 0.00000 -0.00006 -0.00006 2.09061 A15 1.94360 0.00020 0.00000 -0.00178 -0.00178 1.94182 A16 2.11514 -0.00008 0.00000 -0.00064 -0.00064 2.11450 A17 1.65769 -0.00002 0.00000 0.00278 0.00278 1.66047 A18 1.05257 0.00000 0.00000 -0.00231 -0.00231 1.05026 A19 1.95127 -0.00001 0.00000 0.00063 0.00061 1.95188 A20 1.82373 0.00006 0.00000 -0.00006 -0.00005 1.82368 A21 1.90021 -0.00006 0.00000 0.00008 0.00009 1.90030 A22 1.93054 -0.00006 0.00000 0.00015 0.00016 1.93070 A23 1.96113 0.00012 0.00000 -0.00033 -0.00032 1.96080 A24 1.89105 -0.00005 0.00000 -0.00049 -0.00049 1.89056 A25 1.96341 0.00000 0.00000 -0.00046 -0.00045 1.96296 A26 1.92974 -0.00002 0.00000 0.00017 0.00017 1.92991 A27 1.95703 0.00005 0.00000 0.00042 0.00041 1.95744 A28 1.88947 0.00001 0.00000 -0.00026 -0.00026 1.88921 A29 1.90227 -0.00003 0.00000 0.00029 0.00030 1.90257 A30 1.81504 0.00000 0.00000 -0.00017 -0.00017 1.81487 A31 1.95612 0.00007 0.00000 0.00030 0.00028 1.95640 A32 1.95297 -0.00003 0.00000 0.00011 0.00011 1.95309 A33 1.94010 -0.00001 0.00000 -0.00039 -0.00038 1.93972 A34 1.91596 -0.00002 0.00000 -0.00051 -0.00050 1.91546 A35 1.81036 -0.00002 0.00000 0.00033 0.00034 1.81070 A36 1.88185 0.00001 0.00000 0.00016 0.00016 1.88201 A37 1.40322 -0.00015 0.00000 -0.00496 -0.00496 1.39827 A38 1.83958 -0.00013 0.00000 0.00436 0.00436 1.84394 A39 1.56522 0.00046 0.00000 0.00084 0.00084 1.56606 A40 2.25999 0.00005 0.00000 -0.00023 -0.00023 2.25976 A41 2.13798 0.00001 0.00000 0.00037 0.00037 2.13834 A42 1.88204 -0.00006 0.00000 -0.00009 -0.00009 1.88195 A43 1.80028 0.00006 0.00000 -0.00431 -0.00431 1.79596 A44 1.41658 -0.00027 0.00000 0.00231 0.00231 1.41889 A45 1.58100 0.00041 0.00000 0.00235 0.00235 1.58336 A46 2.26067 0.00005 0.00000 0.00005 0.00005 2.26072 A47 1.88301 -0.00001 0.00000 0.00009 0.00009 1.88310 A48 2.13708 -0.00004 0.00000 -0.00018 -0.00018 2.13690 A49 1.89168 0.00006 0.00000 -0.00003 -0.00003 1.89165 A50 2.35502 -0.00008 0.00000 -0.00007 -0.00007 2.35495 A51 2.03649 0.00002 0.00000 0.00009 0.00009 2.03658 A52 1.89215 0.00004 0.00000 0.00002 0.00002 1.89217 A53 2.35454 -0.00007 0.00000 0.00006 0.00006 2.35460 A54 2.03647 0.00002 0.00000 -0.00008 -0.00008 2.03639 A55 1.87588 -0.00002 0.00000 0.00000 0.00000 1.87589 D1 -0.67477 -0.00012 0.00000 -0.00650 -0.00650 -0.68127 D2 2.43495 -0.00006 0.00000 -0.00442 -0.00442 2.43053 D3 1.27727 -0.00011 0.00000 -0.00759 -0.00759 1.26968 D4 1.34629 -0.00003 0.00000 -0.00646 -0.00646 1.33984 D5 -1.82717 0.00003 0.00000 -0.00437 -0.00438 -1.83154 D6 -2.98485 -0.00002 0.00000 -0.00754 -0.00754 -2.99239 D7 -2.83572 -0.00009 0.00000 -0.00631 -0.00630 -2.84202 D8 0.27401 -0.00003 0.00000 -0.00422 -0.00422 0.26978 D9 -0.88367 -0.00008 0.00000 -0.00739 -0.00739 -0.89106 D10 -0.20145 0.00004 0.00000 0.01077 0.01077 -0.19068 D11 1.88716 0.00000 0.00000 0.01125 0.01125 1.89841 D12 -2.37853 -0.00005 0.00000 0.01070 0.01070 -2.36783 D13 -2.29861 0.00003 0.00000 0.01111 0.01111 -2.28750 D14 -0.21000 -0.00001 0.00000 0.01159 0.01159 -0.19842 D15 1.80749 -0.00007 0.00000 0.01103 0.01104 1.81853 D16 1.97278 0.00011 0.00000 0.01085 0.01085 1.98363 D17 -2.22179 0.00007 0.00000 0.01133 0.01133 -2.21046 D18 -0.20430 0.00001 0.00000 0.01078 0.01078 -0.19352 D19 3.02667 0.00010 0.00000 -0.00388 -0.00389 3.02278 D20 -1.14171 0.00009 0.00000 -0.00440 -0.00441 -1.14612 D21 0.87512 0.00010 0.00000 -0.00425 -0.00425 0.87087 D22 -0.08251 0.00003 0.00000 -0.00599 -0.00599 -0.08850 D23 2.03229 0.00002 0.00000 -0.00651 -0.00651 2.02578 D24 -2.23406 0.00004 0.00000 -0.00636 -0.00636 -2.24041 D25 1.02554 -0.00009 0.00000 -0.00463 -0.00463 1.02091 D26 3.14034 -0.00009 0.00000 -0.00515 -0.00515 3.13519 D27 -1.12601 -0.00008 0.00000 -0.00500 -0.00500 -1.13101 D28 2.97534 0.00008 0.00000 -0.00086 -0.00085 2.97449 D29 -1.06528 0.00009 0.00000 -0.00217 -0.00217 -1.06744 D30 0.82716 0.00015 0.00000 -0.00164 -0.00164 0.82552 D31 -1.13534 0.00000 0.00000 -0.00079 -0.00079 -1.13613 D32 1.10722 0.00002 0.00000 -0.00209 -0.00210 1.10512 D33 2.99966 0.00007 0.00000 -0.00157 -0.00157 2.99808 D34 0.95818 -0.00009 0.00000 0.00015 0.00015 0.95833 D35 -3.08244 -0.00007 0.00000 -0.00115 -0.00116 -3.08360 D36 -1.19001 -0.00002 0.00000 -0.00063 -0.00063 -1.19064 D37 0.90453 0.00008 0.00000 -0.00553 -0.00554 0.89900 D38 -1.12006 0.00005 0.00000 -0.00594 -0.00595 -1.12600 D39 3.04731 0.00008 0.00000 -0.00520 -0.00520 3.04211 D40 -2.16567 -0.00009 0.00000 -0.00472 -0.00472 -2.17039 D41 2.09292 -0.00012 0.00000 -0.00513 -0.00513 2.08780 D42 -0.02290 -0.00009 0.00000 -0.00438 -0.00438 -0.02728 D43 -0.99441 0.00005 0.00000 -0.00824 -0.00823 -1.00264 D44 -3.01900 0.00001 0.00000 -0.00865 -0.00864 -3.02764 D45 1.14837 0.00005 0.00000 -0.00790 -0.00790 1.14047 D46 -0.70322 -0.00016 0.00000 -0.00524 -0.00524 -0.70845 D47 -2.86423 -0.00017 0.00000 -0.00487 -0.00487 -2.86910 D48 1.31380 -0.00015 0.00000 -0.00489 -0.00489 1.30892 D49 2.36595 0.00003 0.00000 -0.00604 -0.00604 2.35991 D50 0.20494 0.00002 0.00000 -0.00568 -0.00568 0.19926 D51 -1.90021 0.00003 0.00000 -0.00569 -0.00569 -1.90591 D52 1.35197 0.00002 0.00000 -0.00527 -0.00527 1.34670 D53 -0.80904 0.00001 0.00000 -0.00491 -0.00491 -0.81395 D54 -2.91419 0.00002 0.00000 -0.00492 -0.00492 -2.91911 D55 1.01944 -0.00002 0.00000 -0.00078 -0.00078 1.01866 D56 -3.01768 -0.00002 0.00000 -0.00027 -0.00028 -3.01795 D57 -0.87480 -0.00012 0.00000 -0.00107 -0.00107 -0.87587 D58 -1.13958 0.00008 0.00000 -0.00233 -0.00233 -1.14190 D59 1.10649 0.00008 0.00000 -0.00182 -0.00182 1.10467 D60 -3.03382 -0.00001 0.00000 -0.00262 -0.00262 -3.03643 D61 2.99199 0.00016 0.00000 -0.00046 -0.00046 2.99153 D62 -1.04513 0.00017 0.00000 0.00005 0.00005 -1.04508 D63 1.09775 0.00007 0.00000 -0.00075 -0.00075 1.09700 D64 -0.17627 0.00005 0.00000 0.00952 0.00952 -0.16675 D65 2.00531 0.00005 0.00000 0.00949 0.00949 2.01480 D66 -2.27073 0.00004 0.00000 0.00963 0.00963 -2.26110 D67 -2.36184 0.00004 0.00000 0.00959 0.00959 -2.35225 D68 -0.18025 0.00005 0.00000 0.00956 0.00956 -0.17069 D69 1.82689 0.00004 0.00000 0.00970 0.00970 1.83659 D70 1.90910 0.00005 0.00000 0.00984 0.00984 1.91893 D71 -2.19250 0.00005 0.00000 0.00981 0.00981 -2.18269 D72 -0.18536 0.00004 0.00000 0.00994 0.00994 -0.17542 D73 0.00102 -0.00004 0.00000 0.00267 0.00267 0.00369 D74 -1.55801 0.00026 0.00000 0.00317 0.00317 -1.55484 D75 1.65834 0.00043 0.00000 0.00375 0.00375 1.66209 D76 1.57461 -0.00034 0.00000 -0.00037 -0.00037 1.57425 D77 0.01558 -0.00004 0.00000 0.00013 0.00013 0.01571 D78 -3.05125 0.00013 0.00000 0.00072 0.00072 -3.05054 D79 -1.65240 -0.00047 0.00000 0.00027 0.00027 -1.65214 D80 3.07175 -0.00018 0.00000 0.00076 0.00076 3.07252 D81 0.00492 -0.00001 0.00000 0.00135 0.00135 0.00627 D82 -1.85467 -0.00006 0.00000 -0.00621 -0.00620 -1.86088 D83 1.27914 0.00008 0.00000 -0.00681 -0.00681 1.27233 D84 3.06041 -0.00017 0.00000 -0.00079 -0.00079 3.05962 D85 -0.08896 -0.00004 0.00000 -0.00139 -0.00139 -0.09035 D86 -0.00303 -0.00005 0.00000 -0.00133 -0.00133 -0.00436 D87 3.13078 0.00009 0.00000 -0.00194 -0.00194 3.12884 D88 1.81032 0.00026 0.00000 -0.00469 -0.00470 1.80562 D89 -1.33140 0.00012 0.00000 -0.00521 -0.00522 -1.33662 D90 -0.00525 0.00006 0.00000 -0.00094 -0.00094 -0.00619 D91 3.13622 -0.00009 0.00000 -0.00146 -0.00146 3.13475 D92 -3.07853 0.00021 0.00000 -0.00042 -0.00042 -3.07895 D93 0.06294 0.00006 0.00000 -0.00094 -0.00094 0.06200 D94 0.00326 -0.00009 0.00000 0.00009 0.00009 0.00335 D95 -3.13823 0.00002 0.00000 0.00050 0.00050 -3.13773 D96 -0.00031 0.00009 0.00000 0.00072 0.00072 0.00041 D97 -3.13574 -0.00002 0.00000 0.00120 0.00120 -3.13454 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.022831 0.001800 NO RMS Displacement 0.005641 0.001200 NO Predicted change in Energy=-3.996183D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.626360 -0.799744 -0.737910 2 6 0 1.518271 -1.311724 0.031046 3 6 0 1.587876 1.368746 -0.032496 4 6 0 2.747619 0.776187 -0.648505 5 1 0 3.607375 -1.167189 -0.328299 6 1 0 2.558253 -1.117039 -1.811762 7 1 0 3.663765 0.952772 -0.020101 8 1 0 2.940032 1.183402 -1.673372 9 6 0 1.222227 -0.724293 1.311202 10 1 0 0.274575 -1.120150 1.754319 11 1 0 2.058900 -0.918068 2.038209 12 6 0 1.136734 0.859944 1.237808 13 1 0 0.094955 1.193933 1.475292 14 1 0 1.807238 1.202777 2.073334 15 1 0 1.026780 2.145790 -0.563449 16 1 0 0.901903 -2.118692 -0.380257 17 6 0 -0.673802 -0.637920 -1.322903 18 1 0 -1.110362 -1.304880 -0.580094 19 6 0 -0.672615 0.719919 -1.369994 20 1 0 -1.096257 1.438491 -0.669071 21 6 0 -0.049659 1.133319 -2.661298 22 6 0 -0.043137 -1.139366 -2.579610 23 8 0 0.322721 -0.029323 -3.367907 24 8 0 0.188842 2.200542 -3.199035 25 8 0 0.212171 -2.241099 -3.033971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442663 0.000000 3 C 2.505675 2.682126 0.000000 4 C 1.583116 2.516437 1.440693 0.000000 5 H 1.124806 2.124706 3.255280 2.149052 0.000000 6 H 1.121817 2.124948 3.207264 2.230097 1.817645 7 H 2.159346 3.119888 2.117192 1.124898 2.142990 8 H 2.215028 3.339476 2.134281 1.119464 2.789238 9 C 2.485184 1.439276 2.513967 2.901501 2.927978 10 H 3.441621 2.133811 3.333477 3.935175 3.930276 11 H 2.835992 2.115644 3.120769 3.250117 2.839049 12 C 2.979431 2.513560 1.440861 2.481963 3.558937 13 H 3.909095 3.223351 2.129037 3.423690 4.600537 14 H 3.547414 3.252255 2.123720 2.911134 3.824275 15 H 3.356377 3.542512 1.095691 2.200985 4.206020 16 H 2.200293 1.095571 3.571234 3.443682 2.868386 17 C 3.355514 2.663151 3.287407 3.763062 4.426945 18 H 3.774011 2.698750 3.837790 4.384010 4.726458 19 C 3.686752 3.300071 2.705494 3.495957 4.792142 20 H 4.344227 3.858705 2.759468 3.900571 5.387936 21 C 3.820631 3.960473 3.106050 3.464627 4.910103 22 C 3.260891 3.046838 3.929200 3.897028 4.288987 23 O 3.580109 3.824496 3.831472 3.731505 4.617673 24 O 4.582614 4.953465 3.560359 3.883470 5.591879 25 O 3.630111 3.458896 4.892075 4.606839 4.472287 6 7 8 9 10 6 H 0.000000 7 H 2.952342 0.000000 8 H 2.336009 1.819419 0.000000 9 C 3.419374 3.247464 3.936729 0.000000 10 H 4.234634 4.351113 4.915290 1.118526 0.000000 11 H 3.887315 3.211273 4.355273 1.125216 1.818034 12 C 3.902442 2.824329 3.439692 1.588238 2.220557 13 H 4.713083 3.876953 4.243661 2.230977 2.337755 14 H 4.586888 2.809210 3.914257 2.153296 2.801218 15 H 3.814413 2.944861 2.412188 3.433641 4.074828 16 H 2.407490 4.146262 4.090225 2.215398 2.438656 17 C 3.303743 4.800217 4.062000 3.246674 3.255957 18 H 3.874407 5.310638 4.877756 3.058603 2.720599 19 C 3.742737 4.547595 3.654870 3.586779 3.747580 20 H 4.603468 4.828550 4.167172 3.738246 3.781355 21 C 3.547819 4.560486 3.149088 4.566088 4.967989 22 C 2.712437 4.966815 3.887906 4.112401 4.345601 23 O 2.932971 4.830620 3.345515 4.815200 5.237310 24 O 4.306389 4.872129 3.306247 5.474009 5.964064 25 O 2.874266 5.585493 4.584721 4.711840 4.918144 11 12 13 14 15 11 H 0.000000 12 C 2.156932 0.000000 13 H 2.938452 1.119487 0.000000 14 H 2.136013 1.124818 1.813738 0.000000 15 H 4.149834 2.215856 2.435323 2.907063 0.000000 16 H 2.937537 3.397874 3.881715 4.227517 4.270241 17 C 4.340878 3.475468 3.431701 4.591095 3.349298 18 H 4.129087 3.611187 3.452749 4.673481 4.058914 19 C 4.664764 3.177103 2.984880 4.270754 2.360417 20 H 4.778886 2.992851 2.465176 4.000829 2.240249 21 C 5.544328 4.084762 4.139561 5.086220 2.566085 22 C 5.078561 4.467887 4.680340 5.528057 4.000235 23 O 5.747197 4.760884 5.000481 5.773125 3.618260 24 O 6.375859 4.730886 4.782407 5.604697 2.766126 25 O 5.557682 5.359046 5.669801 6.363104 5.100183 16 17 18 19 20 16 H 0.000000 17 C 2.358837 0.000000 18 H 2.179778 1.089581 0.000000 19 C 3.393582 1.358656 2.217065 0.000000 20 H 4.090184 2.217531 2.744851 1.089546 0.000000 21 C 4.084628 2.306109 3.376583 1.492126 2.271005 22 C 2.586374 1.492816 2.272538 2.305722 3.377065 23 O 3.691472 2.354886 3.384180 2.354509 3.384035 24 O 5.206702 3.510113 4.564512 2.505942 2.938183 25 O 2.744615 2.506569 2.940597 3.509885 4.565536 21 22 23 24 25 21 C 0.000000 22 C 2.274162 0.000000 23 O 1.410567 1.409773 0.000000 24 O 1.218610 3.404775 2.240255 0.000000 25 O 3.405016 1.218787 2.239573 4.444769 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218263 0.813219 1.412005 2 6 0 1.420319 1.325325 0.078515 3 6 0 1.394407 -1.355155 0.168811 4 6 0 1.352220 -0.762693 1.481368 5 1 0 2.018105 1.180756 2.112262 6 1 0 0.224177 1.130313 1.823971 7 1 0 2.319995 -0.939148 2.026963 8 1 0 0.517006 -1.170097 2.105580 9 6 0 2.439231 0.738128 -0.751265 10 1 0 2.419473 1.134054 -1.797187 11 1 0 3.460449 0.932051 -0.320430 12 6 0 2.335955 -0.846123 -0.795789 13 1 0 2.090255 -1.180084 -1.835670 14 1 0 3.381481 -1.188791 -0.561973 15 1 0 0.670701 -2.132307 -0.101042 16 1 0 0.779399 2.132207 -0.293562 17 6 0 -0.760759 0.651235 -1.292935 18 1 0 -0.286361 1.318328 -2.012046 19 6 0 -0.802275 -0.706612 -1.271217 20 1 0 -0.359547 -1.425060 -1.960372 21 6 0 -1.686999 -1.120243 -0.143116 22 6 0 -1.611188 1.152457 -0.173093 23 8 0 -2.157492 0.042273 0.502556 24 8 0 -2.064484 -2.187563 0.307820 25 8 0 -1.906797 2.254109 0.256348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1504417 0.7307232 0.5985552 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.4370131756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002187 0.000080 0.002402 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.684023168708E-02 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077751 0.000089331 0.000267312 2 6 0.000364792 -0.000105692 -0.000023635 3 6 -0.000434894 -0.000152092 -0.000317834 4 6 0.000039466 0.000168358 0.000036898 5 1 0.000006061 -0.000060309 -0.000068180 6 1 0.000243853 0.000003610 0.000142509 7 1 0.000004978 0.000068054 -0.000023968 8 1 0.000107688 -0.000065628 0.000111353 9 6 0.000017512 0.000072776 -0.000014208 10 1 -0.000016076 -0.000007953 -0.000043713 11 1 -0.000032677 0.000006005 0.000037552 12 6 0.000150424 -0.000153747 -0.000009672 13 1 0.000037958 0.000054672 0.000086235 14 1 0.000080632 -0.000046353 -0.000044253 15 1 -0.000071251 0.000201964 0.000373717 16 1 -0.000246931 0.000083744 0.000175798 17 6 -0.000272000 -0.000191291 -0.000170821 18 1 0.000053782 -0.000017109 0.000018237 19 6 0.000428681 -0.000007131 -0.000092308 20 1 0.000048818 0.000115804 -0.000089454 21 6 -0.000090409 -0.000209985 -0.000045716 22 6 -0.000122598 0.000066023 -0.000021752 23 8 -0.000345446 0.000091566 -0.000246706 24 8 0.000069719 0.000108248 0.000016270 25 8 -0.000099835 -0.000112864 -0.000053664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434894 RMS 0.000151654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000510900 RMS 0.000120648 Search for a saddle point. Step number 78 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 38 39 40 41 42 43 44 45 46 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00562 0.00076 0.00182 0.00215 0.00469 Eigenvalues --- 0.00887 0.01171 0.01509 0.01925 0.02120 Eigenvalues --- 0.02534 0.02927 0.03121 0.03239 0.03499 Eigenvalues --- 0.03676 0.03745 0.03867 0.04070 0.04470 Eigenvalues --- 0.04612 0.05020 0.05094 0.05525 0.05713 Eigenvalues --- 0.06129 0.06404 0.06619 0.06922 0.07361 Eigenvalues --- 0.07548 0.08079 0.08611 0.09386 0.10028 Eigenvalues --- 0.11280 0.12654 0.13038 0.14509 0.16900 Eigenvalues --- 0.17624 0.21236 0.24298 0.26448 0.28761 Eigenvalues --- 0.31294 0.31648 0.31813 0.31968 0.33084 Eigenvalues --- 0.33674 0.34521 0.35045 0.35379 0.35402 Eigenvalues --- 0.35943 0.37740 0.38065 0.38895 0.39662 Eigenvalues --- 0.43107 0.46496 0.47206 0.49174 0.58964 Eigenvalues --- 0.64878 0.79681 1.19304 1.21217 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 D49 1 0.55999 0.41991 0.20501 -0.20363 -0.19524 D40 D42 A18 D50 A12 1 0.18308 0.17250 -0.16598 -0.16528 -0.15744 RFO step: Lambda0=1.482837108D-08 Lambda=-9.29593786D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00649298 RMS(Int)= 0.00002361 Iteration 2 RMS(Cart)= 0.00002886 RMS(Int)= 0.00000680 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72624 0.00011 0.00000 -0.00025 -0.00025 2.72599 R2 2.99165 0.00008 0.00000 0.00027 0.00028 2.99193 R3 2.12558 0.00000 0.00000 0.00000 0.00000 2.12557 R4 2.11993 -0.00015 0.00000 -0.00001 -0.00001 2.11992 R5 2.71984 -0.00006 0.00000 0.00009 0.00009 2.71993 R6 2.07033 0.00001 0.00000 0.00005 0.00005 2.07038 R7 5.03263 0.00051 0.00000 -0.00082 -0.00081 5.03181 R8 2.72252 0.00005 0.00000 0.00000 0.00000 2.72252 R9 2.72283 -0.00007 0.00000 -0.00010 -0.00010 2.72273 R10 2.07056 0.00000 0.00000 0.00008 0.00008 2.07063 R11 5.11264 0.00015 0.00000 0.00060 0.00060 5.11324 R12 2.12575 0.00000 0.00000 -0.00002 -0.00002 2.12573 R13 2.11548 -0.00011 0.00000 0.00011 0.00011 2.11559 R14 2.11371 0.00000 0.00000 0.00010 0.00010 2.11381 R15 2.12635 0.00000 0.00000 -0.00001 -0.00001 2.12634 R16 3.00134 -0.00020 0.00000 -0.00027 -0.00028 3.00106 R17 2.11552 0.00000 0.00000 -0.00001 -0.00001 2.11551 R18 2.12560 0.00000 0.00000 0.00004 0.00004 2.12564 R19 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R20 2.56749 0.00022 0.00000 0.00002 0.00003 2.56752 R21 2.82101 0.00002 0.00000 -0.00006 -0.00006 2.82095 R22 2.05894 0.00000 0.00000 0.00001 0.00001 2.05895 R23 2.81971 0.00001 0.00000 0.00000 0.00000 2.81970 R24 2.66558 -0.00003 0.00000 -0.00011 -0.00011 2.66547 R25 2.30284 0.00010 0.00000 0.00002 0.00002 2.30286 R26 2.66408 0.00009 0.00000 0.00010 0.00010 2.66418 R27 2.30317 0.00010 0.00000 -0.00002 -0.00002 2.30316 A1 1.96276 -0.00003 0.00000 0.00023 0.00020 1.96296 A2 1.93892 -0.00002 0.00000 -0.00048 -0.00048 1.93844 A3 1.94251 0.00012 0.00000 0.00019 0.00020 1.94272 A4 1.81092 0.00010 0.00000 0.00041 0.00042 1.81134 A5 1.91800 -0.00008 0.00000 -0.00068 -0.00066 1.91733 A6 1.88509 -0.00009 0.00000 0.00033 0.00032 1.88541 A7 2.07971 -0.00014 0.00000 0.00023 0.00022 2.07993 A8 2.08681 0.00026 0.00000 0.00014 0.00014 2.08696 A9 1.84569 0.00024 0.00000 0.00069 0.00068 1.84638 A10 2.11627 -0.00012 0.00000 -0.00035 -0.00035 2.11592 A11 1.75140 -0.00007 0.00000 -0.00116 -0.00115 1.75025 A12 1.08424 -0.00008 0.00000 0.00107 0.00107 1.08530 A13 2.07576 -0.00015 0.00000 0.00090 0.00090 2.07665 A14 2.09061 0.00023 0.00000 -0.00007 -0.00008 2.09053 A15 1.94182 0.00021 0.00000 -0.00480 -0.00481 1.93701 A16 2.11450 -0.00007 0.00000 -0.00076 -0.00075 2.11375 A17 1.66047 -0.00003 0.00000 0.00620 0.00621 1.66668 A18 1.05026 0.00001 0.00000 -0.00158 -0.00156 1.04869 A19 1.95188 -0.00001 0.00000 0.00096 0.00092 1.95280 A20 1.82368 0.00006 0.00000 -0.00016 -0.00015 1.82353 A21 1.90030 -0.00005 0.00000 0.00012 0.00013 1.90043 A22 1.93070 -0.00006 0.00000 0.00027 0.00028 1.93097 A23 1.96080 0.00010 0.00000 -0.00069 -0.00068 1.96012 A24 1.89056 -0.00005 0.00000 -0.00049 -0.00050 1.89006 A25 1.96296 -0.00001 0.00000 -0.00056 -0.00055 1.96240 A26 1.92991 -0.00002 0.00000 0.00023 0.00024 1.93014 A27 1.95744 0.00005 0.00000 0.00031 0.00028 1.95772 A28 1.88921 0.00001 0.00000 -0.00037 -0.00037 1.88884 A29 1.90257 -0.00003 0.00000 0.00036 0.00037 1.90294 A30 1.81487 0.00000 0.00000 0.00006 0.00007 1.81494 A31 1.95640 0.00007 0.00000 0.00065 0.00062 1.95702 A32 1.95309 -0.00002 0.00000 -0.00004 -0.00003 1.95305 A33 1.93972 -0.00002 0.00000 -0.00059 -0.00059 1.93913 A34 1.91546 -0.00002 0.00000 -0.00057 -0.00057 1.91489 A35 1.81070 -0.00002 0.00000 0.00041 0.00042 1.81112 A36 1.88201 0.00001 0.00000 0.00016 0.00015 1.88216 A37 1.39827 -0.00011 0.00000 -0.00383 -0.00383 1.39444 A38 1.84394 -0.00018 0.00000 0.00395 0.00395 1.84789 A39 1.56606 0.00046 0.00000 -0.00093 -0.00093 1.56513 A40 2.25976 0.00004 0.00000 -0.00030 -0.00029 2.25947 A41 2.13834 0.00000 0.00000 0.00043 0.00042 2.13876 A42 1.88195 -0.00005 0.00000 -0.00001 -0.00001 1.88194 A43 1.79596 0.00010 0.00000 -0.00395 -0.00396 1.79201 A44 1.41889 -0.00029 0.00000 0.00251 0.00251 1.42140 A45 1.58336 0.00037 0.00000 0.00266 0.00266 1.58602 A46 2.26072 0.00005 0.00000 0.00010 0.00011 2.26083 A47 1.88310 -0.00003 0.00000 0.00000 0.00000 1.88310 A48 2.13690 -0.00004 0.00000 -0.00021 -0.00021 2.13668 A49 1.89165 0.00006 0.00000 0.00001 0.00001 1.89166 A50 2.35495 -0.00007 0.00000 -0.00008 -0.00008 2.35487 A51 2.03658 0.00001 0.00000 0.00007 0.00007 2.03665 A52 1.89217 0.00004 0.00000 -0.00001 -0.00001 1.89216 A53 2.35460 -0.00007 0.00000 0.00014 0.00014 2.35474 A54 2.03639 0.00003 0.00000 -0.00013 -0.00013 2.03625 A55 1.87589 -0.00002 0.00000 0.00000 0.00000 1.87589 D1 -0.68127 -0.00012 0.00000 -0.00906 -0.00905 -0.69033 D2 2.43053 -0.00007 0.00000 -0.00832 -0.00832 2.42221 D3 1.26968 -0.00011 0.00000 -0.00990 -0.00990 1.25978 D4 1.33984 -0.00003 0.00000 -0.00870 -0.00870 1.33113 D5 -1.83154 0.00003 0.00000 -0.00797 -0.00798 -1.83952 D6 -2.99239 -0.00002 0.00000 -0.00955 -0.00955 -3.00194 D7 -2.84202 -0.00008 0.00000 -0.00849 -0.00848 -2.85050 D8 0.26978 -0.00003 0.00000 -0.00775 -0.00775 0.26203 D9 -0.89106 -0.00007 0.00000 -0.00933 -0.00933 -0.90039 D10 -0.19068 0.00004 0.00000 0.01452 0.01453 -0.17615 D11 1.89841 0.00000 0.00000 0.01525 0.01525 1.91366 D12 -2.36783 -0.00005 0.00000 0.01466 0.01466 -2.35316 D13 -2.28750 0.00002 0.00000 0.01473 0.01473 -2.27277 D14 -0.19842 -0.00002 0.00000 0.01546 0.01546 -0.18296 D15 1.81853 -0.00007 0.00000 0.01486 0.01487 1.83340 D16 1.98363 0.00011 0.00000 0.01443 0.01443 1.99807 D17 -2.21046 0.00007 0.00000 0.01517 0.01516 -2.19530 D18 -0.19352 0.00002 0.00000 0.01457 0.01457 -0.17895 D19 3.02278 0.00010 0.00000 -0.00450 -0.00451 3.01828 D20 -1.14612 0.00009 0.00000 -0.00519 -0.00520 -1.15132 D21 0.87087 0.00010 0.00000 -0.00478 -0.00479 0.86608 D22 -0.08850 0.00004 0.00000 -0.00525 -0.00526 -0.09376 D23 2.02578 0.00003 0.00000 -0.00595 -0.00595 2.01983 D24 -2.24041 0.00004 0.00000 -0.00554 -0.00554 -2.24596 D25 1.02091 -0.00009 0.00000 -0.00465 -0.00464 1.01626 D26 3.13519 -0.00010 0.00000 -0.00534 -0.00534 3.12985 D27 -1.13101 -0.00008 0.00000 -0.00493 -0.00493 -1.13593 D28 2.97449 0.00009 0.00000 0.00113 0.00114 2.97563 D29 -1.06744 0.00011 0.00000 -0.00002 -0.00001 -1.06746 D30 0.82552 0.00017 0.00000 0.00004 0.00004 0.82556 D31 -1.13613 0.00000 0.00000 0.00113 0.00113 -1.13500 D32 1.10512 0.00002 0.00000 -0.00002 -0.00002 1.10510 D33 2.99808 0.00008 0.00000 0.00004 0.00004 2.99812 D34 0.95833 -0.00009 0.00000 0.00122 0.00122 0.95955 D35 -3.08360 -0.00008 0.00000 0.00006 0.00006 -3.08354 D36 -1.19064 -0.00001 0.00000 0.00013 0.00012 -1.19052 D37 0.89900 0.00008 0.00000 -0.00810 -0.00810 0.89090 D38 -1.12600 0.00005 0.00000 -0.00866 -0.00866 -1.13466 D39 3.04211 0.00009 0.00000 -0.00774 -0.00775 3.03436 D40 -2.17039 -0.00009 0.00000 -0.00916 -0.00916 -2.17955 D41 2.08780 -0.00012 0.00000 -0.00972 -0.00972 2.07808 D42 -0.02728 -0.00009 0.00000 -0.00880 -0.00880 -0.03608 D43 -1.00264 0.00006 0.00000 -0.01320 -0.01320 -1.01584 D44 -3.02764 0.00003 0.00000 -0.01376 -0.01375 -3.04139 D45 1.14047 0.00006 0.00000 -0.01284 -0.01284 1.12763 D46 -0.70845 -0.00016 0.00000 -0.00579 -0.00579 -0.71424 D47 -2.86910 -0.00017 0.00000 -0.00549 -0.00549 -2.87459 D48 1.30892 -0.00015 0.00000 -0.00525 -0.00526 1.30366 D49 2.35991 0.00003 0.00000 -0.00468 -0.00469 2.35522 D50 0.19926 0.00002 0.00000 -0.00438 -0.00439 0.19487 D51 -1.90591 0.00004 0.00000 -0.00415 -0.00415 -1.91006 D52 1.34670 0.00001 0.00000 -0.00707 -0.00707 1.33963 D53 -0.81395 0.00001 0.00000 -0.00677 -0.00677 -0.82071 D54 -2.91911 0.00002 0.00000 -0.00653 -0.00654 -2.92564 D55 1.01866 -0.00003 0.00000 0.00369 0.00367 1.02233 D56 -3.01795 -0.00002 0.00000 0.00427 0.00426 -3.01369 D57 -0.87587 -0.00010 0.00000 0.00339 0.00338 -0.87249 D58 -1.14190 0.00008 0.00000 0.00116 0.00117 -1.14074 D59 1.10467 0.00008 0.00000 0.00175 0.00175 1.10642 D60 -3.03643 0.00001 0.00000 0.00086 0.00087 -3.03556 D61 2.99153 0.00015 0.00000 0.00552 0.00552 2.99705 D62 -1.04508 0.00015 0.00000 0.00610 0.00611 -1.03897 D63 1.09700 0.00007 0.00000 0.00522 0.00523 1.10223 D64 -0.16675 0.00004 0.00000 0.01154 0.01154 -0.15521 D65 2.01480 0.00005 0.00000 0.01152 0.01152 2.02632 D66 -2.26110 0.00004 0.00000 0.01166 0.01166 -2.24944 D67 -2.35225 0.00004 0.00000 0.01178 0.01178 -2.34047 D68 -0.17069 0.00004 0.00000 0.01176 0.01176 -0.15893 D69 1.83659 0.00003 0.00000 0.01190 0.01190 1.84849 D70 1.91893 0.00004 0.00000 0.01201 0.01201 1.93094 D71 -2.18269 0.00005 0.00000 0.01200 0.01199 -2.17070 D72 -0.17542 0.00004 0.00000 0.01214 0.01214 -0.16328 D73 0.00369 -0.00003 0.00000 0.00025 0.00025 0.00394 D74 -1.55484 0.00025 0.00000 0.00019 0.00019 -1.55465 D75 1.66209 0.00040 0.00000 0.00177 0.00177 1.66386 D76 1.57425 -0.00031 0.00000 -0.00165 -0.00165 1.57259 D77 0.01571 -0.00002 0.00000 -0.00172 -0.00172 0.01399 D78 -3.05054 0.00013 0.00000 -0.00014 -0.00014 -3.05067 D79 -1.65214 -0.00046 0.00000 -0.00009 -0.00009 -1.65223 D80 3.07252 -0.00018 0.00000 -0.00016 -0.00016 3.07236 D81 0.00627 -0.00003 0.00000 0.00143 0.00143 0.00769 D82 -1.86088 0.00000 0.00000 -0.00555 -0.00555 -1.86643 D83 1.27233 0.00013 0.00000 -0.00638 -0.00637 1.26595 D84 3.05962 -0.00017 0.00000 -0.00030 -0.00030 3.05932 D85 -0.09035 -0.00004 0.00000 -0.00113 -0.00113 -0.09149 D86 -0.00436 -0.00003 0.00000 -0.00170 -0.00170 -0.00606 D87 3.12884 0.00009 0.00000 -0.00252 -0.00252 3.12632 D88 1.80562 0.00031 0.00000 -0.00399 -0.00399 1.80163 D89 -1.33662 0.00016 0.00000 -0.00439 -0.00439 -1.34101 D90 -0.00619 0.00008 0.00000 -0.00071 -0.00071 -0.00690 D91 3.13475 -0.00008 0.00000 -0.00112 -0.00111 3.13364 D92 -3.07895 0.00021 0.00000 0.00072 0.00072 -3.07822 D93 0.06200 0.00006 0.00000 0.00032 0.00032 0.06232 D94 0.00335 -0.00010 0.00000 -0.00036 -0.00037 0.00298 D95 -3.13773 0.00002 0.00000 -0.00004 -0.00005 -3.13778 D96 0.00041 0.00008 0.00000 0.00122 0.00122 0.00163 D97 -3.13454 -0.00002 0.00000 0.00187 0.00188 -3.13266 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.030054 0.001800 NO RMS Displacement 0.006493 0.001200 NO Predicted change in Energy=-4.671568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.627821 -0.801778 -0.733711 2 6 0 1.517494 -1.313072 0.032218 3 6 0 1.586358 1.367240 -0.031110 4 6 0 2.742750 0.775291 -0.653970 5 1 0 3.607641 -1.163320 -0.316068 6 1 0 2.566883 -1.125629 -1.806033 7 1 0 3.664059 0.959252 -0.035325 8 1 0 2.924128 1.177899 -1.682728 9 6 0 1.218640 -0.726214 1.312038 10 1 0 0.267013 -1.118551 1.749870 11 1 0 2.050685 -0.925674 2.042805 12 6 0 1.141468 0.858424 1.241331 13 1 0 0.103075 1.197275 1.486609 14 1 0 1.819729 1.196851 2.072410 15 1 0 1.022778 2.145246 -0.558093 16 1 0 0.901682 -2.119736 -0.380586 17 6 0 -0.671439 -0.635544 -1.324105 18 1 0 -1.106231 -1.302576 -0.580321 19 6 0 -0.673357 0.722266 -1.372416 20 1 0 -1.099502 1.440567 -0.672728 21 6 0 -0.051792 1.135923 -2.664305 22 6 0 -0.038263 -1.136617 -2.579659 23 8 0 0.323831 -0.026419 -3.369568 24 8 0 0.183193 2.203239 -3.203432 25 8 0 0.222120 -2.238006 -3.031945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442531 0.000000 3 C 2.506578 2.681945 0.000000 4 C 1.583261 2.516618 1.440694 0.000000 5 H 1.124804 2.124251 3.251233 2.149518 0.000000 6 H 1.121814 2.124976 3.213437 2.229726 1.817854 7 H 2.159343 3.126622 2.117384 1.124888 2.141801 8 H 2.215300 3.335356 2.133851 1.119524 2.795757 9 C 2.485275 1.439325 2.514322 2.905618 2.923887 10 H 3.441212 2.133511 3.330424 3.936288 3.928091 11 H 2.838570 2.115852 3.126368 3.262642 2.836348 12 C 2.977635 2.513712 1.440808 2.482576 3.548936 13 H 3.911570 3.227642 2.128964 3.424621 4.593912 14 H 3.538622 3.248606 2.123274 2.909094 3.804190 15 H 3.360351 3.543046 1.095731 2.200971 4.205556 16 H 2.200288 1.095600 3.570703 3.441722 2.870733 17 C 3.355788 2.662721 3.283387 3.754494 4.427777 18 H 3.770606 2.694299 3.831395 4.374656 4.723326 19 C 3.691670 3.303850 2.705809 3.491241 4.795648 20 H 4.350261 3.863696 2.762407 3.899467 5.391162 21 C 3.829125 3.966292 3.109784 3.461353 4.918554 22 C 3.260007 3.045229 3.924767 3.885577 4.291524 23 O 3.585706 3.827852 3.831653 3.724027 4.625992 24 O 4.594111 4.961273 3.568108 3.884601 5.603341 25 O 3.623814 3.452911 4.885075 4.592200 4.471319 6 7 8 9 10 6 H 0.000000 7 H 2.947191 0.000000 8 H 2.334324 1.819132 0.000000 9 C 3.420477 3.261328 3.937380 0.000000 10 H 4.234844 4.363957 4.910874 1.118580 0.000000 11 H 3.888444 3.236441 4.366637 1.125212 1.817828 12 C 3.905727 2.829043 3.439486 1.588091 2.220747 13 H 4.723105 3.879890 4.243043 2.230420 2.336500 14 H 4.581973 2.810793 3.914220 2.153521 2.806430 15 H 3.826257 2.942148 2.411576 3.432352 4.068199 16 H 2.406874 4.150916 4.081698 2.215253 2.438037 17 C 3.310464 4.795923 4.042931 3.244977 3.250125 18 H 3.876268 5.307406 4.859203 3.052580 2.710988 19 C 3.755249 4.545014 3.639477 3.589435 3.744539 20 H 4.616505 4.830058 4.156764 3.742729 3.779607 21 C 3.564927 4.555249 3.133904 4.570871 4.966813 22 C 2.717611 4.957166 3.864872 4.110176 4.340316 23 O 2.946894 4.821395 3.325260 4.817451 5.234943 24 O 4.326207 4.868350 3.297967 5.481179 5.964605 25 O 2.870219 5.572176 4.559566 4.706247 4.911308 11 12 13 14 15 11 H 0.000000 12 C 2.156859 0.000000 13 H 2.934186 1.119482 0.000000 14 H 2.135258 1.124839 1.813853 0.000000 15 H 4.153530 2.215384 2.434195 2.907598 0.000000 16 H 2.935782 3.399640 3.889313 4.226080 4.270392 17 C 4.339380 3.478511 3.443721 4.593463 3.345137 18 H 4.121767 3.611162 3.461773 4.673902 4.052240 19 C 4.669030 3.184934 3.000417 4.278730 2.358997 20 H 4.785069 3.004074 2.483570 4.014609 2.239148 21 C 5.552249 4.093271 4.154255 5.093404 2.570907 22 C 5.076945 4.468996 4.690582 5.526206 3.997895 23 O 5.751909 4.765697 5.012845 5.774879 3.620642 24 O 6.387536 4.741597 4.797381 5.614764 2.775984 25 O 5.551482 5.356675 5.677381 6.356496 5.096459 16 17 18 19 20 16 H 0.000000 17 C 2.359611 0.000000 18 H 2.177008 1.089583 0.000000 19 C 3.397271 1.358670 2.216930 0.000000 20 H 4.094612 2.217604 2.744707 1.089550 0.000000 21 C 4.089474 2.306121 3.376553 1.492123 2.270877 22 C 2.585719 1.492783 2.272763 2.305694 3.377054 23 O 3.694577 2.354891 3.384310 2.354470 3.383914 24 O 5.212753 3.510121 4.564435 2.505908 2.937931 25 O 2.739616 2.506601 2.941089 3.509861 4.565576 21 22 23 24 25 21 C 0.000000 22 C 2.274156 0.000000 23 O 1.410506 1.409825 0.000000 24 O 1.218622 3.404816 2.240258 0.000000 25 O 3.404935 1.218778 2.239520 4.444725 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224835 0.815331 1.409568 2 6 0 1.427362 1.320865 0.073786 3 6 0 1.388460 -1.358955 0.173185 4 6 0 1.339742 -0.762024 1.483490 5 1 0 2.032160 1.175703 2.104940 6 1 0 0.236282 1.145218 1.824785 7 1 0 2.299421 -0.948365 2.039968 8 1 0 0.493463 -1.158530 2.099874 9 6 0 2.443024 0.726344 -0.754847 10 1 0 2.420006 1.114992 -1.803485 11 1 0 3.465956 0.922666 -0.329207 12 6 0 2.338346 -0.857961 -0.787362 13 1 0 2.100887 -1.199497 -1.826692 14 1 0 3.381357 -1.200279 -0.541990 15 1 0 0.663892 -2.134642 -0.098729 16 1 0 0.789666 2.129104 -0.300957 17 6 0 -0.755869 0.648363 -1.294180 18 1 0 -0.275712 1.310599 -2.013960 19 6 0 -0.806325 -0.709151 -1.269755 20 1 0 -0.368323 -1.431962 -1.957373 21 6 0 -1.695619 -1.114657 -0.142301 22 6 0 -1.603234 1.157378 -0.175575 23 8 0 -2.158794 0.052157 0.500772 24 8 0 -2.081556 -2.178586 0.309524 25 8 0 -1.890073 2.261653 0.253051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1508874 0.7304005 0.5982379 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.4096999612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001493 0.000459 0.002366 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.684688649642E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060855 0.000068142 0.000249894 2 6 0.000357368 -0.000092636 -0.000032603 3 6 -0.000419592 -0.000112507 -0.000338201 4 6 0.000016833 0.000150144 0.000040362 5 1 0.000010519 -0.000057853 -0.000077139 6 1 0.000251382 0.000032767 0.000169092 7 1 -0.000008585 0.000045535 -0.000001408 8 1 0.000115091 -0.000037303 0.000105284 9 6 0.000010224 0.000089597 -0.000020037 10 1 -0.000011601 -0.000007913 -0.000036130 11 1 -0.000027378 0.000007583 0.000031113 12 6 0.000143874 -0.000124695 -0.000018980 13 1 0.000036475 0.000051490 0.000078529 14 1 0.000074315 -0.000045395 -0.000040414 15 1 -0.000066712 0.000168962 0.000335064 16 1 -0.000220966 0.000081622 0.000169443 17 6 -0.000208620 -0.000195869 -0.000115726 18 1 0.000010569 -0.000028777 -0.000017052 19 6 0.000359481 -0.000029341 -0.000080865 20 1 0.000080678 0.000100419 -0.000058281 21 6 -0.000061280 -0.000161177 -0.000032175 22 6 -0.000131831 0.000086844 -0.000033376 23 8 -0.000322817 0.000079270 -0.000238386 24 8 0.000086045 0.000078914 0.000040949 25 8 -0.000134328 -0.000147820 -0.000078959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419592 RMS 0.000141505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520479 RMS 0.000121327 Search for a saddle point. Step number 79 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 38 39 40 41 42 43 44 45 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00545 0.00072 0.00172 0.00209 0.00476 Eigenvalues --- 0.00890 0.01148 0.01509 0.01924 0.02114 Eigenvalues --- 0.02523 0.02908 0.03113 0.03231 0.03481 Eigenvalues --- 0.03673 0.03743 0.03861 0.04068 0.04471 Eigenvalues --- 0.04607 0.05008 0.05087 0.05518 0.05705 Eigenvalues --- 0.06127 0.06404 0.06614 0.06921 0.07353 Eigenvalues --- 0.07548 0.08045 0.08606 0.09380 0.10025 Eigenvalues --- 0.11280 0.12655 0.13039 0.14525 0.16894 Eigenvalues --- 0.17619 0.21144 0.24232 0.26451 0.28764 Eigenvalues --- 0.31280 0.31648 0.31814 0.31968 0.33081 Eigenvalues --- 0.33674 0.34503 0.35039 0.35371 0.35401 Eigenvalues --- 0.35934 0.37739 0.38038 0.38893 0.39630 Eigenvalues --- 0.43082 0.46512 0.47196 0.49067 0.58959 Eigenvalues --- 0.64645 0.78792 1.19285 1.21135 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D41 D49 1 0.55931 0.41425 -0.20675 0.20640 -0.19895 D40 D42 A18 D50 A12 1 0.18450 0.17384 -0.17055 -0.16879 -0.15270 RFO step: Lambda0=1.456894761D-11 Lambda=-7.96380029D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00471201 RMS(Int)= 0.00001237 Iteration 2 RMS(Cart)= 0.00001532 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72599 0.00012 0.00000 -0.00025 -0.00024 2.72574 R2 2.99193 0.00008 0.00000 0.00038 0.00038 2.99231 R3 2.12557 0.00000 0.00000 -0.00001 -0.00001 2.12557 R4 2.11992 -0.00018 0.00000 -0.00007 -0.00007 2.11985 R5 2.71993 -0.00006 0.00000 0.00005 0.00005 2.71997 R6 2.07038 0.00000 0.00000 0.00000 0.00000 2.07038 R7 5.03181 0.00052 0.00000 0.00206 0.00206 5.03388 R8 2.72252 0.00002 0.00000 -0.00010 -0.00010 2.72241 R9 2.72273 -0.00009 0.00000 -0.00006 -0.00006 2.72267 R10 2.07063 -0.00001 0.00000 0.00005 0.00005 2.07068 R11 5.11324 0.00010 0.00000 -0.00051 -0.00051 5.11273 R12 2.12573 0.00000 0.00000 -0.00002 -0.00002 2.12571 R13 2.11559 -0.00009 0.00000 0.00009 0.00009 2.11568 R14 2.11381 0.00000 0.00000 0.00003 0.00003 2.11384 R15 2.12634 0.00000 0.00000 0.00001 0.00001 2.12635 R16 3.00106 -0.00020 0.00000 -0.00031 -0.00031 3.00075 R17 2.11551 0.00000 0.00000 0.00004 0.00004 2.11555 R18 2.12564 0.00000 0.00000 0.00002 0.00002 2.12566 R19 2.05901 0.00000 0.00000 -0.00001 -0.00001 2.05900 R20 2.56752 0.00022 0.00000 -0.00003 -0.00003 2.56749 R21 2.82095 0.00003 0.00000 0.00002 0.00002 2.82097 R22 2.05895 0.00000 0.00000 0.00002 0.00002 2.05897 R23 2.81970 0.00000 0.00000 0.00001 0.00001 2.81971 R24 2.66547 -0.00001 0.00000 -0.00009 -0.00009 2.66538 R25 2.30286 0.00007 0.00000 -0.00001 -0.00001 2.30285 R26 2.66418 0.00008 0.00000 0.00008 0.00008 2.66426 R27 2.30316 0.00013 0.00000 -0.00001 -0.00001 2.30314 A1 1.96296 -0.00003 0.00000 0.00006 0.00004 1.96300 A2 1.93844 -0.00002 0.00000 -0.00039 -0.00038 1.93806 A3 1.94272 0.00013 0.00000 0.00032 0.00033 1.94305 A4 1.81134 0.00010 0.00000 0.00020 0.00021 1.81155 A5 1.91733 -0.00009 0.00000 -0.00055 -0.00054 1.91679 A6 1.88541 -0.00010 0.00000 0.00034 0.00034 1.88575 A7 2.07993 -0.00015 0.00000 -0.00017 -0.00018 2.07976 A8 2.08696 0.00026 0.00000 0.00018 0.00018 2.08714 A9 1.84638 0.00026 0.00000 0.00032 0.00031 1.84669 A10 2.11592 -0.00011 0.00000 -0.00001 -0.00001 2.11592 A11 1.75025 -0.00008 0.00000 -0.00067 -0.00066 1.74958 A12 1.08530 -0.00008 0.00000 0.00055 0.00056 1.08586 A13 2.07665 -0.00014 0.00000 0.00101 0.00101 2.07766 A14 2.09053 0.00022 0.00000 0.00003 0.00003 2.09056 A15 1.93701 0.00022 0.00000 -0.00468 -0.00469 1.93232 A16 2.11375 -0.00007 0.00000 -0.00098 -0.00098 2.11277 A17 1.66668 -0.00005 0.00000 0.00556 0.00557 1.67225 A18 1.04869 0.00002 0.00000 -0.00123 -0.00122 1.04747 A19 1.95280 0.00000 0.00000 0.00071 0.00069 1.95349 A20 1.82353 0.00005 0.00000 -0.00021 -0.00021 1.82332 A21 1.90043 -0.00004 0.00000 0.00009 0.00010 1.90053 A22 1.93097 -0.00007 0.00000 0.00031 0.00031 1.93128 A23 1.96012 0.00010 0.00000 -0.00051 -0.00050 1.95962 A24 1.89006 -0.00004 0.00000 -0.00039 -0.00040 1.88966 A25 1.96240 -0.00001 0.00000 -0.00016 -0.00015 1.96225 A26 1.93014 -0.00002 0.00000 0.00006 0.00006 1.93021 A27 1.95772 0.00005 0.00000 -0.00004 -0.00005 1.95767 A28 1.88884 0.00001 0.00000 -0.00020 -0.00020 1.88864 A29 1.90294 -0.00003 0.00000 0.00028 0.00029 1.90322 A30 1.81494 -0.00001 0.00000 0.00007 0.00007 1.81501 A31 1.95702 0.00007 0.00000 0.00058 0.00057 1.95759 A32 1.95305 -0.00002 0.00000 -0.00027 -0.00026 1.95279 A33 1.93913 -0.00002 0.00000 -0.00025 -0.00025 1.93888 A34 1.91489 -0.00002 0.00000 -0.00036 -0.00036 1.91454 A35 1.81112 -0.00002 0.00000 0.00027 0.00028 1.81140 A36 1.88216 0.00001 0.00000 0.00005 0.00005 1.88221 A37 1.39444 -0.00006 0.00000 -0.00245 -0.00245 1.39199 A38 1.84789 -0.00022 0.00000 0.00264 0.00264 1.85053 A39 1.56513 0.00047 0.00000 -0.00154 -0.00154 1.56359 A40 2.25947 0.00004 0.00000 -0.00006 -0.00005 2.25941 A41 2.13876 -0.00001 0.00000 0.00027 0.00026 2.13902 A42 1.88194 -0.00005 0.00000 -0.00007 -0.00007 1.88186 A43 1.79201 0.00015 0.00000 -0.00269 -0.00270 1.78931 A44 1.42140 -0.00031 0.00000 0.00057 0.00057 1.42197 A45 1.58602 0.00033 0.00000 0.00357 0.00357 1.58959 A46 2.26083 0.00006 0.00000 0.00011 0.00011 2.26094 A47 1.88310 -0.00003 0.00000 0.00006 0.00006 1.88316 A48 2.13668 -0.00004 0.00000 -0.00027 -0.00027 2.13641 A49 1.89166 0.00006 0.00000 0.00000 0.00000 1.89166 A50 2.35487 -0.00007 0.00000 -0.00010 -0.00010 2.35477 A51 2.03665 0.00001 0.00000 0.00010 0.00010 2.03675 A52 1.89216 0.00004 0.00000 0.00003 0.00003 1.89219 A53 2.35474 -0.00008 0.00000 0.00008 0.00008 2.35481 A54 2.03625 0.00004 0.00000 -0.00011 -0.00011 2.03615 A55 1.87589 -0.00002 0.00000 -0.00002 -0.00002 1.87586 D1 -0.69033 -0.00012 0.00000 -0.00707 -0.00707 -0.69740 D2 2.42221 -0.00006 0.00000 -0.00697 -0.00697 2.41524 D3 1.25978 -0.00011 0.00000 -0.00778 -0.00778 1.25201 D4 1.33113 -0.00003 0.00000 -0.00703 -0.00703 1.32410 D5 -1.83952 0.00003 0.00000 -0.00693 -0.00693 -1.84645 D6 -3.00194 -0.00002 0.00000 -0.00774 -0.00774 -3.00968 D7 -2.85050 -0.00007 0.00000 -0.00664 -0.00664 -2.85714 D8 0.26203 -0.00002 0.00000 -0.00654 -0.00654 0.25549 D9 -0.90039 -0.00007 0.00000 -0.00735 -0.00735 -0.90774 D10 -0.17615 0.00004 0.00000 0.01062 0.01062 -0.16553 D11 1.91366 -0.00001 0.00000 0.01123 0.01123 1.92490 D12 -2.35316 -0.00005 0.00000 0.01071 0.01072 -2.34245 D13 -2.27277 0.00002 0.00000 0.01093 0.01093 -2.26184 D14 -0.18296 -0.00003 0.00000 0.01154 0.01154 -0.17142 D15 1.83340 -0.00007 0.00000 0.01102 0.01103 1.84443 D16 1.99807 0.00012 0.00000 0.01067 0.01067 2.00874 D17 -2.19530 0.00007 0.00000 0.01129 0.01129 -2.18402 D18 -0.17895 0.00003 0.00000 0.01077 0.01077 -0.16818 D19 3.01828 0.00010 0.00000 -0.00162 -0.00162 3.01666 D20 -1.15132 0.00009 0.00000 -0.00194 -0.00194 -1.15326 D21 0.86608 0.00010 0.00000 -0.00184 -0.00184 0.86424 D22 -0.09376 0.00004 0.00000 -0.00172 -0.00173 -0.09548 D23 2.01983 0.00003 0.00000 -0.00204 -0.00204 2.01779 D24 -2.24596 0.00004 0.00000 -0.00195 -0.00195 -2.24790 D25 1.01626 -0.00009 0.00000 -0.00147 -0.00146 1.01480 D26 3.12985 -0.00010 0.00000 -0.00178 -0.00178 3.12807 D27 -1.13593 -0.00009 0.00000 -0.00169 -0.00168 -1.13762 D28 2.97563 0.00008 0.00000 0.00444 0.00445 2.98008 D29 -1.06746 0.00011 0.00000 0.00383 0.00384 -1.06362 D30 0.82556 0.00018 0.00000 0.00353 0.00353 0.82910 D31 -1.13500 -0.00002 0.00000 0.00407 0.00407 -1.13093 D32 1.10510 0.00001 0.00000 0.00346 0.00346 1.10857 D33 2.99812 0.00008 0.00000 0.00316 0.00316 3.00128 D34 0.95955 -0.00010 0.00000 0.00435 0.00435 0.96389 D35 -3.08354 -0.00006 0.00000 0.00373 0.00374 -3.07980 D36 -1.19052 0.00000 0.00000 0.00343 0.00343 -1.18708 D37 0.89090 0.00008 0.00000 -0.00671 -0.00671 0.88418 D38 -1.13466 0.00006 0.00000 -0.00708 -0.00708 -1.14174 D39 3.03436 0.00010 0.00000 -0.00644 -0.00644 3.02791 D40 -2.17955 -0.00008 0.00000 -0.00756 -0.00756 -2.18710 D41 2.07808 -0.00011 0.00000 -0.00793 -0.00792 2.07016 D42 -0.03608 -0.00007 0.00000 -0.00729 -0.00729 -0.04337 D43 -1.01584 0.00007 0.00000 -0.01112 -0.01112 -1.02696 D44 -3.04139 0.00005 0.00000 -0.01149 -0.01149 -3.05288 D45 1.12763 0.00009 0.00000 -0.01085 -0.01085 1.11677 D46 -0.71424 -0.00016 0.00000 -0.00229 -0.00229 -0.71654 D47 -2.87459 -0.00016 0.00000 -0.00205 -0.00205 -2.87664 D48 1.30366 -0.00015 0.00000 -0.00175 -0.00175 1.30191 D49 2.35522 0.00002 0.00000 -0.00139 -0.00139 2.35383 D50 0.19487 0.00002 0.00000 -0.00115 -0.00115 0.19372 D51 -1.91006 0.00003 0.00000 -0.00085 -0.00085 -1.91091 D52 1.33963 0.00002 0.00000 -0.00379 -0.00379 1.33584 D53 -0.82071 0.00001 0.00000 -0.00355 -0.00355 -0.82427 D54 -2.92564 0.00002 0.00000 -0.00325 -0.00325 -2.92890 D55 1.02233 -0.00004 0.00000 0.00718 0.00717 1.02950 D56 -3.01369 -0.00003 0.00000 0.00742 0.00741 -3.00628 D57 -0.87249 -0.00010 0.00000 0.00650 0.00649 -0.86600 D58 -1.14074 0.00006 0.00000 0.00486 0.00485 -1.13589 D59 1.10642 0.00007 0.00000 0.00510 0.00510 1.11152 D60 -3.03556 0.00000 0.00000 0.00418 0.00418 -3.03138 D61 2.99705 0.00012 0.00000 0.00917 0.00917 3.00622 D62 -1.03897 0.00013 0.00000 0.00941 0.00941 -1.02956 D63 1.10223 0.00006 0.00000 0.00849 0.00849 1.11072 D64 -0.15521 0.00003 0.00000 0.00614 0.00614 -0.14908 D65 2.02632 0.00004 0.00000 0.00594 0.00594 2.03227 D66 -2.24944 0.00003 0.00000 0.00598 0.00598 -2.24346 D67 -2.34047 0.00003 0.00000 0.00616 0.00616 -2.33431 D68 -0.15893 0.00003 0.00000 0.00596 0.00596 -0.15296 D69 1.84849 0.00003 0.00000 0.00600 0.00600 1.85449 D70 1.93094 0.00003 0.00000 0.00623 0.00623 1.93717 D71 -2.17070 0.00004 0.00000 0.00603 0.00603 -2.16467 D72 -0.16328 0.00003 0.00000 0.00607 0.00607 -0.15721 D73 0.00394 -0.00003 0.00000 -0.00345 -0.00345 0.00049 D74 -1.55465 0.00025 0.00000 -0.00200 -0.00200 -1.55666 D75 1.66386 0.00037 0.00000 -0.00050 -0.00050 1.66336 D76 1.57259 -0.00028 0.00000 -0.00454 -0.00454 1.56805 D77 0.01399 0.00000 0.00000 -0.00309 -0.00309 0.01090 D78 -3.05067 0.00012 0.00000 -0.00159 -0.00159 -3.05226 D79 -1.65223 -0.00045 0.00000 -0.00265 -0.00266 -1.65488 D80 3.07236 -0.00017 0.00000 -0.00121 -0.00121 3.07115 D81 0.00769 -0.00005 0.00000 0.00029 0.00029 0.00799 D82 -1.86643 0.00007 0.00000 -0.00297 -0.00296 -1.86939 D83 1.26595 0.00018 0.00000 -0.00320 -0.00320 1.26275 D84 3.05932 -0.00016 0.00000 0.00101 0.00101 3.06033 D85 -0.09149 -0.00005 0.00000 0.00077 0.00077 -0.09072 D86 -0.00606 -0.00001 0.00000 -0.00070 -0.00070 -0.00676 D87 3.12632 0.00011 0.00000 -0.00094 -0.00094 3.12538 D88 1.80163 0.00036 0.00000 -0.00143 -0.00144 1.80020 D89 -1.34101 0.00020 0.00000 -0.00137 -0.00137 -1.34238 D90 -0.00690 0.00010 0.00000 0.00021 0.00021 -0.00670 D91 3.13364 -0.00006 0.00000 0.00027 0.00027 3.13391 D92 -3.07822 0.00020 0.00000 0.00156 0.00156 -3.07666 D93 0.06232 0.00004 0.00000 0.00162 0.00162 0.06394 D94 0.00298 -0.00010 0.00000 -0.00064 -0.00064 0.00234 D95 -3.13778 0.00003 0.00000 -0.00069 -0.00070 -3.13848 D96 0.00163 0.00007 0.00000 0.00082 0.00082 0.00245 D97 -3.13266 -0.00002 0.00000 0.00101 0.00101 -3.13165 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.024992 0.001800 NO RMS Displacement 0.004714 0.001200 NO Predicted change in Energy=-3.997441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.628983 -0.801859 -0.731365 2 6 0 1.517686 -1.314043 0.032316 3 6 0 1.584334 1.366288 -0.028281 4 6 0 2.738285 0.776083 -0.657166 5 1 0 3.608267 -1.158710 -0.308472 6 1 0 2.573199 -1.129374 -1.802814 7 1 0 3.663494 0.965290 -0.045990 8 1 0 2.910903 1.176387 -1.688378 9 6 0 1.217689 -0.729080 1.312763 10 1 0 0.264547 -1.120609 1.748063 11 1 0 2.047915 -0.931719 2.044729 12 6 0 1.143894 0.855681 1.244955 13 1 0 0.107170 1.196147 1.495098 14 1 0 1.826315 1.191487 2.073702 15 1 0 1.018691 2.145736 -0.550963 16 1 0 0.902052 -2.119873 -0.382374 17 6 0 -0.670875 -0.632055 -1.324516 18 1 0 -1.104767 -1.297194 -0.578523 19 6 0 -0.672490 0.725625 -1.375961 20 1 0 -1.099606 1.445703 -0.678683 21 6 0 -0.050705 1.136254 -2.668713 22 6 0 -0.037280 -1.136056 -2.578697 23 8 0 0.324510 -0.027712 -3.371415 24 8 0 0.184701 2.202370 -3.210013 25 8 0 0.223853 -2.238430 -3.028123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442402 0.000000 3 C 2.507285 2.681845 0.000000 4 C 1.583462 2.516719 1.440639 0.000000 5 H 1.124802 2.123863 3.248143 2.149856 0.000000 6 H 1.121776 2.125067 3.217942 2.229468 1.818044 7 H 2.159344 3.131451 2.117551 1.124877 2.140870 8 H 2.215583 3.332279 2.133487 1.119571 2.800560 9 C 2.485056 1.439349 2.514636 2.908324 2.920248 10 H 3.440889 2.133438 3.328948 3.937251 3.925717 11 H 2.839225 2.115921 3.129395 3.270081 2.832628 12 C 2.976368 2.513546 1.440777 2.483240 3.541757 13 H 3.912634 3.229604 2.128767 3.425122 4.588671 14 H 3.533568 3.246566 2.123074 2.908933 3.791244 15 H 3.363614 3.543908 1.095759 2.200962 4.205243 16 H 2.200284 1.095598 3.569904 3.440033 2.872786 17 C 3.357041 2.663813 3.280178 3.748411 4.429534 18 H 3.769563 2.692706 3.824679 4.367346 4.722795 19 C 3.694379 3.307622 2.705540 3.486058 4.797409 20 H 4.353927 3.869358 2.762764 3.895929 5.392967 21 C 3.832796 3.969806 3.114185 3.457530 4.921959 22 C 3.260871 3.044172 3.923771 3.879732 4.294700 23 O 3.588839 3.829321 3.834963 3.720154 4.630749 24 O 4.598217 4.965350 3.575111 3.882282 5.606835 25 O 3.622635 3.448881 4.883027 4.585967 4.473986 6 7 8 9 10 6 H 0.000000 7 H 2.943262 0.000000 8 H 2.333168 1.818899 0.000000 9 C 3.421178 3.270942 3.937591 0.000000 10 H 4.235407 4.372921 4.908005 1.118597 0.000000 11 H 3.888261 3.252667 4.373207 1.125216 1.817715 12 C 3.907973 2.833185 3.439421 1.587926 2.220831 13 H 4.729225 3.882743 4.242149 2.230021 2.335833 14 H 4.579477 2.814158 3.915329 2.153609 2.809083 15 H 3.835358 2.939972 2.411186 3.431857 4.064882 16 H 2.406548 4.154149 4.075103 2.215270 2.437971 17 C 3.316642 4.793005 4.028895 3.245200 3.248759 18 H 3.880010 5.304596 4.845202 3.048527 2.705403 19 C 3.762675 4.541698 3.625120 3.594187 3.747819 20 H 4.624304 4.828894 4.144418 3.750385 3.786287 21 C 3.573195 4.550075 3.119903 4.576073 4.969982 22 C 2.723350 4.952372 3.851213 4.109018 4.337301 23 O 2.954787 4.815944 3.312385 4.819876 5.235177 24 O 4.334241 4.862448 3.286364 5.487801 5.969177 25 O 2.872423 5.566693 4.547101 4.702035 4.905418 11 12 13 14 15 11 H 0.000000 12 C 2.156777 0.000000 13 H 2.931961 1.119502 0.000000 14 H 2.134935 1.124849 1.813908 0.000000 15 H 4.155436 2.214778 2.432891 2.907183 0.000000 16 H 2.935224 3.400089 3.892650 4.225125 4.270533 17 C 4.339749 3.479788 3.449333 4.594469 3.342027 18 H 4.117575 3.607827 3.462000 4.671089 4.045195 19 C 4.674239 3.191452 3.012016 4.285001 2.357421 20 H 4.793328 3.013603 2.498782 4.025079 2.234624 21 C 5.558530 4.101535 4.167234 5.100662 2.578280 22 C 5.076007 4.470179 4.696365 5.525871 3.999617 23 O 5.755169 4.771022 5.022751 5.778509 3.627770 24 O 6.395810 4.751879 4.812127 5.624448 2.787345 25 O 5.546938 5.355296 5.680622 6.353018 5.097941 16 17 18 19 20 16 H 0.000000 17 C 2.361214 0.000000 18 H 2.177750 1.089576 0.000000 19 C 3.400479 1.358656 2.216883 0.000000 20 H 4.099728 2.217654 2.744730 1.089558 0.000000 21 C 4.091144 2.306165 3.376627 1.492126 2.270720 22 C 2.583423 1.492793 2.272925 2.305628 3.376991 23 O 3.693922 2.354957 3.384474 2.354435 3.383765 24 O 5.214587 3.510139 4.564473 2.505853 2.937621 25 O 2.733861 2.506643 2.941377 3.509800 4.565550 21 22 23 24 25 21 C 0.000000 22 C 2.274132 0.000000 23 O 1.410459 1.409865 0.000000 24 O 1.218616 3.404838 2.240283 0.000000 25 O 3.404857 1.218771 2.239477 4.444696 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228017 0.811660 1.410941 2 6 0 1.430948 1.318118 0.075710 3 6 0 1.386765 -1.361675 0.170823 4 6 0 1.331471 -0.766831 1.481756 5 1 0 2.039855 1.165027 2.104648 6 1 0 0.242861 1.147494 1.829348 7 1 0 2.284980 -0.960957 2.046098 8 1 0 0.477448 -1.159152 2.090171 9 6 0 2.446194 0.723292 -0.753255 10 1 0 2.422443 1.111616 -1.802016 11 1 0 3.469405 0.920081 -0.328492 12 6 0 2.341711 -0.860880 -0.784750 13 1 0 2.109738 -1.203075 -1.825124 14 1 0 3.383324 -1.203242 -0.533519 15 1 0 0.663552 -2.136932 -0.105991 16 1 0 0.794082 2.127263 -0.298486 17 6 0 -0.752639 0.647110 -1.294545 18 1 0 -0.267618 1.306523 -2.013646 19 6 0 -0.809174 -0.710130 -1.269067 20 1 0 -0.374751 -1.435515 -1.956257 21 6 0 -1.701471 -1.110833 -0.142264 22 6 0 -1.598632 1.160707 -0.176983 23 8 0 -2.160382 0.058480 0.499221 24 8 0 -2.092341 -2.172761 0.310012 25 8 0 -1.880335 2.266486 0.251152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1513744 0.7299247 0.5978163 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.3715172377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000019 0.000406 0.001364 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.685288712896E-02 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061752 0.000073427 0.000231247 2 6 0.000359291 -0.000083648 -0.000038554 3 6 -0.000412053 -0.000057971 -0.000351830 4 6 0.000015539 0.000125557 0.000053984 5 1 0.000015582 -0.000060242 -0.000090109 6 1 0.000253430 0.000050785 0.000180499 7 1 -0.000018646 0.000024255 0.000020178 8 1 0.000117443 -0.000012240 0.000099024 9 6 0.000008594 0.000093679 -0.000027181 10 1 -0.000014899 -0.000003674 -0.000037855 11 1 -0.000029141 0.000001780 0.000032520 12 6 0.000134414 -0.000097809 -0.000006452 13 1 0.000038606 0.000054801 0.000081443 14 1 0.000076308 -0.000048963 -0.000040508 15 1 -0.000049854 0.000137775 0.000271381 16 1 -0.000231175 0.000081988 0.000172978 17 6 -0.000124139 -0.000203087 -0.000114443 18 1 -0.000027626 -0.000040038 -0.000048131 19 6 0.000266920 -0.000049496 -0.000046698 20 1 0.000102367 0.000081620 -0.000023071 21 6 -0.000037725 -0.000134391 -0.000017617 22 6 -0.000142633 0.000089430 -0.000033171 23 8 -0.000301548 0.000078182 -0.000221128 24 8 0.000092773 0.000066368 0.000044259 25 8 -0.000153582 -0.000168087 -0.000090767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412053 RMS 0.000133557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000509593 RMS 0.000120877 Search for a saddle point. Step number 80 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 38 39 40 41 42 43 44 50 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00527 0.00066 0.00167 0.00213 0.00480 Eigenvalues --- 0.00895 0.01124 0.01507 0.01922 0.02106 Eigenvalues --- 0.02509 0.02887 0.03106 0.03227 0.03466 Eigenvalues --- 0.03671 0.03741 0.03857 0.04067 0.04472 Eigenvalues --- 0.04604 0.04995 0.05079 0.05512 0.05697 Eigenvalues --- 0.06124 0.06403 0.06611 0.06920 0.07347 Eigenvalues --- 0.07547 0.08019 0.08601 0.09373 0.10021 Eigenvalues --- 0.11275 0.12656 0.13039 0.14535 0.16890 Eigenvalues --- 0.17614 0.21061 0.24178 0.26454 0.28766 Eigenvalues --- 0.31264 0.31648 0.31813 0.31968 0.33078 Eigenvalues --- 0.33674 0.34484 0.35031 0.35360 0.35401 Eigenvalues --- 0.35926 0.37737 0.38014 0.38891 0.39603 Eigenvalues --- 0.43048 0.46522 0.47185 0.48967 0.58943 Eigenvalues --- 0.64354 0.77846 1.19269 1.21050 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D41 D49 1 0.55694 0.40968 -0.20591 0.20500 -0.19886 D40 A18 D42 D50 A12 1 0.18336 -0.17324 0.17262 -0.16840 -0.14991 RFO step: Lambda0=4.921287911D-09 Lambda=-8.24093436D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00481228 RMS(Int)= 0.00001261 Iteration 2 RMS(Cart)= 0.00001594 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72574 0.00014 0.00000 -0.00024 -0.00023 2.72551 R2 2.99231 0.00007 0.00000 0.00028 0.00029 2.99260 R3 2.12557 0.00000 0.00000 0.00000 0.00000 2.12557 R4 2.11985 -0.00020 0.00000 -0.00010 -0.00010 2.11975 R5 2.71997 -0.00005 0.00000 0.00014 0.00014 2.72011 R6 2.07038 0.00000 0.00000 0.00000 0.00000 2.07038 R7 5.03388 0.00051 0.00000 0.00367 0.00367 5.03755 R8 2.72241 0.00000 0.00000 -0.00009 -0.00009 2.72232 R9 2.72267 -0.00008 0.00000 0.00007 0.00007 2.72274 R10 2.07068 -0.00001 0.00000 0.00002 0.00002 2.07070 R11 5.11273 0.00008 0.00000 -0.00317 -0.00317 5.10956 R12 2.12571 0.00000 0.00000 0.00000 0.00000 2.12570 R13 2.11568 -0.00008 0.00000 0.00006 0.00006 2.11574 R14 2.11384 0.00000 0.00000 0.00003 0.00003 2.11387 R15 2.12635 0.00000 0.00000 0.00002 0.00002 2.12637 R16 3.00075 -0.00018 0.00000 -0.00050 -0.00051 3.00024 R17 2.11555 0.00000 0.00000 0.00005 0.00005 2.11561 R18 2.12566 0.00000 0.00000 0.00004 0.00004 2.12570 R19 2.05900 0.00000 0.00000 -0.00001 -0.00001 2.05899 R20 2.56749 0.00021 0.00000 0.00004 0.00005 2.56753 R21 2.82097 0.00003 0.00000 -0.00002 -0.00002 2.82095 R22 2.05897 0.00000 0.00000 0.00002 0.00002 2.05899 R23 2.81971 0.00001 0.00000 0.00005 0.00005 2.81976 R24 2.66538 -0.00001 0.00000 -0.00011 -0.00011 2.66527 R25 2.30285 0.00006 0.00000 0.00001 0.00001 2.30286 R26 2.66426 0.00008 0.00000 0.00008 0.00008 2.66434 R27 2.30314 0.00015 0.00000 -0.00001 -0.00001 2.30313 A1 1.96300 -0.00003 0.00000 -0.00006 -0.00008 1.96293 A2 1.93806 -0.00001 0.00000 -0.00039 -0.00039 1.93767 A3 1.94305 0.00013 0.00000 0.00043 0.00043 1.94348 A4 1.81155 0.00010 0.00000 0.00029 0.00029 1.81184 A5 1.91679 -0.00010 0.00000 -0.00050 -0.00049 1.91630 A6 1.88575 -0.00010 0.00000 0.00022 0.00022 1.88597 A7 2.07976 -0.00016 0.00000 -0.00035 -0.00035 2.07940 A8 2.08714 0.00027 0.00000 0.00060 0.00060 2.08774 A9 1.84669 0.00026 0.00000 0.00000 0.00000 1.84668 A10 2.11592 -0.00011 0.00000 -0.00028 -0.00028 2.11564 A11 1.74958 -0.00008 0.00000 -0.00040 -0.00039 1.74919 A12 1.08586 -0.00009 0.00000 -0.00026 -0.00026 1.08560 A13 2.07766 -0.00013 0.00000 0.00093 0.00093 2.07860 A14 2.09056 0.00021 0.00000 0.00014 0.00014 2.09071 A15 1.93232 0.00022 0.00000 -0.00499 -0.00501 1.92731 A16 2.11277 -0.00006 0.00000 -0.00092 -0.00092 2.11185 A17 1.67225 -0.00007 0.00000 0.00588 0.00589 1.67814 A18 1.04747 0.00002 0.00000 0.00022 0.00023 1.04771 A19 1.95349 0.00001 0.00000 0.00082 0.00080 1.95429 A20 1.82332 0.00005 0.00000 -0.00025 -0.00025 1.82308 A21 1.90053 -0.00004 0.00000 0.00009 0.00010 1.90063 A22 1.93128 -0.00007 0.00000 0.00028 0.00028 1.93157 A23 1.95962 0.00008 0.00000 -0.00054 -0.00054 1.95908 A24 1.88966 -0.00003 0.00000 -0.00041 -0.00041 1.88925 A25 1.96225 -0.00001 0.00000 -0.00011 -0.00011 1.96215 A26 1.93021 -0.00002 0.00000 -0.00005 -0.00004 1.93016 A27 1.95767 0.00005 0.00000 -0.00012 -0.00013 1.95754 A28 1.88864 0.00001 0.00000 -0.00021 -0.00021 1.88843 A29 1.90322 -0.00003 0.00000 0.00027 0.00027 1.90350 A30 1.81501 -0.00001 0.00000 0.00024 0.00024 1.81525 A31 1.95759 0.00006 0.00000 0.00065 0.00064 1.95823 A32 1.95279 -0.00001 0.00000 -0.00034 -0.00033 1.95246 A33 1.93888 -0.00002 0.00000 -0.00029 -0.00029 1.93859 A34 1.91454 -0.00002 0.00000 -0.00023 -0.00023 1.91431 A35 1.81140 -0.00001 0.00000 0.00027 0.00027 1.81167 A36 1.88221 0.00001 0.00000 -0.00004 -0.00004 1.88217 A37 1.39199 -0.00003 0.00000 -0.00187 -0.00187 1.39012 A38 1.85053 -0.00024 0.00000 0.00157 0.00156 1.85209 A39 1.56359 0.00047 0.00000 -0.00119 -0.00119 1.56239 A40 2.25941 0.00004 0.00000 -0.00002 -0.00002 2.25940 A41 2.13902 -0.00002 0.00000 0.00021 0.00020 2.13923 A42 1.88186 -0.00004 0.00000 -0.00005 -0.00005 1.88181 A43 1.78931 0.00017 0.00000 -0.00159 -0.00160 1.78771 A44 1.42197 -0.00032 0.00000 -0.00033 -0.00033 1.42164 A45 1.58959 0.00029 0.00000 0.00385 0.00386 1.59345 A46 2.26094 0.00006 0.00000 0.00016 0.00016 2.26110 A47 1.88316 -0.00004 0.00000 0.00001 0.00001 1.88317 A48 2.13641 -0.00003 0.00000 -0.00030 -0.00030 2.13611 A49 1.89166 0.00006 0.00000 0.00002 0.00002 1.89168 A50 2.35477 -0.00007 0.00000 -0.00010 -0.00010 2.35467 A51 2.03675 0.00000 0.00000 0.00008 0.00008 2.03684 A52 1.89219 0.00003 0.00000 0.00003 0.00003 1.89222 A53 2.35481 -0.00008 0.00000 0.00007 0.00007 2.35488 A54 2.03615 0.00005 0.00000 -0.00010 -0.00010 2.03605 A55 1.87586 -0.00002 0.00000 -0.00001 -0.00001 1.87585 D1 -0.69740 -0.00011 0.00000 -0.00709 -0.00709 -0.70449 D2 2.41524 -0.00006 0.00000 -0.00804 -0.00804 2.40720 D3 1.25201 -0.00011 0.00000 -0.00778 -0.00778 1.24423 D4 1.32410 -0.00002 0.00000 -0.00702 -0.00702 1.31708 D5 -1.84645 0.00003 0.00000 -0.00797 -0.00797 -1.85442 D6 -3.00968 -0.00002 0.00000 -0.00771 -0.00771 -3.01739 D7 -2.85714 -0.00006 0.00000 -0.00672 -0.00671 -2.86385 D8 0.25549 -0.00001 0.00000 -0.00766 -0.00766 0.24783 D9 -0.90774 -0.00006 0.00000 -0.00740 -0.00740 -0.91514 D10 -0.16553 0.00004 0.00000 0.01031 0.01032 -0.15521 D11 1.92490 -0.00001 0.00000 0.01093 0.01093 1.93582 D12 -2.34245 -0.00004 0.00000 0.01037 0.01038 -2.33207 D13 -2.26184 0.00001 0.00000 0.01064 0.01064 -2.25121 D14 -0.17142 -0.00004 0.00000 0.01125 0.01125 -0.16017 D15 1.84443 -0.00007 0.00000 0.01069 0.01070 1.85512 D16 2.00874 0.00012 0.00000 0.01045 0.01045 2.01919 D17 -2.18402 0.00006 0.00000 0.01107 0.01106 -2.17295 D18 -0.16818 0.00004 0.00000 0.01051 0.01051 -0.15766 D19 3.01666 0.00009 0.00000 -0.00094 -0.00094 3.01571 D20 -1.15326 0.00008 0.00000 -0.00132 -0.00132 -1.15457 D21 0.86424 0.00010 0.00000 -0.00113 -0.00113 0.86311 D22 -0.09548 0.00004 0.00000 0.00001 0.00000 -0.09548 D23 2.01779 0.00003 0.00000 -0.00037 -0.00037 2.01742 D24 -2.24790 0.00004 0.00000 -0.00018 -0.00018 -2.24808 D25 1.01480 -0.00010 0.00000 -0.00051 -0.00050 1.01430 D26 3.12807 -0.00011 0.00000 -0.00088 -0.00088 3.12720 D27 -1.13762 -0.00010 0.00000 -0.00069 -0.00069 -1.13831 D28 2.98008 0.00008 0.00000 0.00508 0.00508 2.98516 D29 -1.06362 0.00011 0.00000 0.00463 0.00464 -1.05898 D30 0.82910 0.00019 0.00000 0.00436 0.00437 0.83347 D31 -1.13093 -0.00003 0.00000 0.00450 0.00450 -1.12642 D32 1.10857 0.00001 0.00000 0.00406 0.00406 1.11263 D33 3.00128 0.00009 0.00000 0.00379 0.00379 3.00507 D34 0.96389 -0.00011 0.00000 0.00441 0.00441 0.96831 D35 -3.07980 -0.00007 0.00000 0.00397 0.00397 -3.07583 D36 -1.18708 0.00001 0.00000 0.00370 0.00370 -1.18338 D37 0.88418 0.00009 0.00000 -0.00680 -0.00680 0.87738 D38 -1.14174 0.00007 0.00000 -0.00717 -0.00717 -1.14891 D39 3.02791 0.00010 0.00000 -0.00647 -0.00647 3.02144 D40 -2.18710 -0.00007 0.00000 -0.00933 -0.00933 -2.19643 D41 2.07016 -0.00009 0.00000 -0.00969 -0.00969 2.06047 D42 -0.04337 -0.00006 0.00000 -0.00899 -0.00900 -0.05237 D43 -1.02696 0.00009 0.00000 -0.01134 -0.01134 -1.03830 D44 -3.05288 0.00007 0.00000 -0.01171 -0.01171 -3.06459 D45 1.11677 0.00011 0.00000 -0.01101 -0.01101 1.10576 D46 -0.71654 -0.00016 0.00000 -0.00150 -0.00150 -0.71804 D47 -2.87664 -0.00016 0.00000 -0.00143 -0.00143 -2.87807 D48 1.30191 -0.00015 0.00000 -0.00095 -0.00095 1.30096 D49 2.35383 0.00002 0.00000 0.00110 0.00110 2.35493 D50 0.19372 0.00001 0.00000 0.00117 0.00117 0.19489 D51 -1.91091 0.00002 0.00000 0.00165 0.00165 -1.90926 D52 1.33584 0.00001 0.00000 -0.00318 -0.00319 1.33265 D53 -0.82427 0.00001 0.00000 -0.00312 -0.00312 -0.82738 D54 -2.92890 0.00002 0.00000 -0.00263 -0.00263 -2.93153 D55 1.02950 -0.00005 0.00000 0.00806 0.00805 1.03754 D56 -3.00628 -0.00005 0.00000 0.00819 0.00818 -2.99810 D57 -0.86600 -0.00010 0.00000 0.00727 0.00726 -0.85874 D58 -1.13589 0.00005 0.00000 0.00581 0.00580 -1.13008 D59 1.11152 0.00005 0.00000 0.00594 0.00594 1.11746 D60 -3.03138 0.00000 0.00000 0.00502 0.00502 -3.02636 D61 3.00622 0.00009 0.00000 0.01059 0.01059 3.01681 D62 -1.02956 0.00009 0.00000 0.01072 0.01072 -1.01884 D63 1.11072 0.00004 0.00000 0.00980 0.00980 1.12053 D64 -0.14908 0.00003 0.00000 0.00516 0.00516 -0.14392 D65 2.03227 0.00004 0.00000 0.00502 0.00501 2.03728 D66 -2.24346 0.00003 0.00000 0.00501 0.00501 -2.23845 D67 -2.33431 0.00002 0.00000 0.00518 0.00518 -2.32913 D68 -0.15296 0.00003 0.00000 0.00504 0.00504 -0.14793 D69 1.85449 0.00003 0.00000 0.00503 0.00503 1.85953 D70 1.93717 0.00003 0.00000 0.00518 0.00518 1.94235 D71 -2.16467 0.00004 0.00000 0.00504 0.00504 -2.15963 D72 -0.15721 0.00003 0.00000 0.00503 0.00503 -0.15218 D73 0.00049 -0.00002 0.00000 -0.00425 -0.00425 -0.00376 D74 -1.55666 0.00025 0.00000 -0.00254 -0.00254 -1.55920 D75 1.66336 0.00035 0.00000 -0.00063 -0.00063 1.66273 D76 1.56805 -0.00025 0.00000 -0.00545 -0.00545 1.56260 D77 0.01090 0.00002 0.00000 -0.00374 -0.00374 0.00716 D78 -3.05226 0.00012 0.00000 -0.00183 -0.00183 -3.05409 D79 -1.65488 -0.00044 0.00000 -0.00347 -0.00347 -1.65835 D80 3.07115 -0.00017 0.00000 -0.00176 -0.00176 3.06939 D81 0.00799 -0.00007 0.00000 0.00015 0.00015 0.00814 D82 -1.86939 0.00011 0.00000 -0.00194 -0.00194 -1.87133 D83 1.26275 0.00022 0.00000 -0.00205 -0.00205 1.26070 D84 3.06033 -0.00016 0.00000 0.00111 0.00111 3.06144 D85 -0.09072 -0.00005 0.00000 0.00100 0.00100 -0.08972 D86 -0.00676 0.00001 0.00000 -0.00069 -0.00069 -0.00745 D87 3.12538 0.00012 0.00000 -0.00080 -0.00080 3.12457 D88 1.80020 0.00039 0.00000 0.00006 0.00005 1.80025 D89 -1.34238 0.00022 0.00000 0.00022 0.00021 -1.34217 D90 -0.00670 0.00011 0.00000 0.00044 0.00044 -0.00626 D91 3.13391 -0.00006 0.00000 0.00059 0.00060 3.13451 D92 -3.07666 0.00019 0.00000 0.00216 0.00216 -3.07451 D93 0.06394 0.00003 0.00000 0.00232 0.00232 0.06626 D94 0.00234 -0.00010 0.00000 -0.00086 -0.00087 0.00147 D95 -3.13848 0.00003 0.00000 -0.00099 -0.00099 -3.13947 D96 0.00245 0.00006 0.00000 0.00095 0.00096 0.00341 D97 -3.13165 -0.00003 0.00000 0.00104 0.00104 -3.13061 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.026355 0.001800 NO RMS Displacement 0.004815 0.001200 NO Predicted change in Energy=-4.134754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.630166 -0.801477 -0.729204 2 6 0 1.518293 -1.315064 0.032461 3 6 0 1.581549 1.365363 -0.025281 4 6 0 2.733196 0.777275 -0.660231 5 1 0 3.609119 -1.153393 -0.301435 6 1 0 2.579476 -1.132459 -1.799786 7 1 0 3.662155 0.971921 -0.056501 8 1 0 2.896956 1.175476 -1.693731 9 6 0 1.217523 -0.732158 1.313745 10 1 0 0.263517 -1.123633 1.747238 11 1 0 2.046642 -0.937333 2.046275 12 6 0 1.145673 0.852537 1.248675 13 1 0 0.110303 1.193813 1.503404 14 1 0 1.831718 1.186420 2.075234 15 1 0 1.014583 2.147328 -0.542766 16 1 0 0.902123 -2.119504 -0.384122 17 6 0 -0.670744 -0.628548 -1.325135 18 1 0 -1.104247 -1.291393 -0.576886 19 6 0 -0.670515 0.729041 -1.379594 20 1 0 -1.098009 1.451348 -0.684841 21 6 0 -0.048118 1.135979 -2.673248 22 6 0 -0.037591 -1.136114 -2.578088 23 8 0 0.325016 -0.029995 -3.373612 24 8 0 0.189165 2.200652 -3.216571 25 8 0 0.222813 -2.239748 -3.024824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442278 0.000000 3 C 2.508047 2.681796 0.000000 4 C 1.583613 2.516683 1.440590 0.000000 5 H 1.124802 2.123482 3.245217 2.150222 0.000000 6 H 1.121723 2.125225 3.222397 2.229192 1.818147 7 H 2.159276 3.135978 2.117709 1.124874 2.140039 8 H 2.215815 3.329151 2.133092 1.119600 2.805226 9 C 2.484755 1.439420 2.514976 2.910711 2.916501 10 H 3.440578 2.133440 3.327782 3.938105 3.923136 11 H 2.839409 2.115958 3.132102 3.276647 2.828385 12 C 2.975145 2.513268 1.440813 2.483911 3.534849 13 H 3.913493 3.231188 2.128584 3.425550 4.583507 14 H 3.529040 3.244777 2.122914 2.909095 3.779210 15 H 3.367539 3.545810 1.095769 2.201016 4.205308 16 H 2.200547 1.095596 3.568569 3.438080 2.875419 17 C 3.358726 2.665756 3.276908 3.742358 4.431777 18 H 3.769491 2.692505 3.817869 4.360310 4.723424 19 C 3.695942 3.311064 2.703861 3.479232 4.798046 20 H 4.356199 3.874609 2.760877 3.890130 5.393396 21 C 3.834872 3.972672 3.117718 3.452045 4.923626 22 C 3.263017 3.044301 3.923752 3.875112 4.299062 23 O 3.591907 3.831012 3.838909 3.716645 4.635259 24 O 4.599811 4.968205 3.580612 3.877238 5.607470 25 O 3.624064 3.446781 4.882648 4.582112 4.479294 6 7 8 9 10 6 H 0.000000 7 H 2.939329 0.000000 8 H 2.332082 1.818650 0.000000 9 C 3.421876 3.279891 3.937573 0.000000 10 H 4.236168 4.381274 4.905219 1.118613 0.000000 11 H 3.887695 3.267537 4.378886 1.125226 1.817599 12 C 3.910129 2.837326 3.439337 1.587657 2.220813 13 H 4.734915 3.885640 4.241161 2.229635 2.335270 14 H 4.577348 2.817943 3.916625 2.153611 2.811259 15 H 3.845255 2.937290 2.410922 3.432093 4.062930 16 H 2.406632 4.157165 4.068333 2.215165 2.437677 17 C 3.323123 4.790088 4.014829 3.246533 3.249219 18 H 3.884657 5.302073 4.831399 3.045956 2.701939 19 C 3.768844 4.536694 3.608994 3.599148 3.752585 20 H 4.630664 4.825331 4.129614 3.758156 3.794640 21 C 3.579524 4.543171 3.103945 4.581256 4.974300 22 C 2.730349 4.948771 3.838893 4.109119 4.335812 23 O 2.962253 4.810775 3.300005 4.822958 5.236691 24 O 4.339412 4.853605 3.271416 5.493876 5.974596 25 O 2.877615 5.563707 4.537246 4.699517 4.901014 11 12 13 14 15 11 H 0.000000 12 C 2.156744 0.000000 13 H 2.930171 1.119530 0.000000 14 H 2.134796 1.124871 1.813923 0.000000 15 H 4.157332 2.214256 2.431815 2.906025 0.000000 16 H 2.935009 3.399760 3.894586 4.223944 4.271260 17 C 4.341191 3.481017 3.454224 4.595533 3.340346 18 H 4.115147 3.604337 3.461067 4.668317 4.039233 19 C 4.679350 3.197121 3.022807 4.290245 2.356135 20 H 4.801419 3.021782 2.512918 4.033795 2.228815 21 C 5.564220 4.109374 4.180056 5.107290 2.586719 22 C 5.076246 4.472020 4.702022 5.526471 4.003822 23 O 5.758683 4.776806 5.032802 5.782710 3.637296 24 O 6.402712 4.761381 4.826812 5.632926 2.798820 25 O 5.544247 5.355062 5.683911 6.351203 5.102346 16 17 18 19 20 16 H 0.000000 17 C 2.362703 0.000000 18 H 2.179093 1.089571 0.000000 19 C 3.402699 1.358681 2.216893 0.000000 20 H 4.103894 2.217769 2.744872 1.089568 0.000000 21 C 4.091604 2.306215 3.376726 1.492153 2.270571 22 C 2.581396 1.492782 2.273033 2.305598 3.376956 23 O 3.692717 2.355008 3.384612 2.354427 3.383617 24 O 5.214866 3.510178 4.564563 2.505828 2.937334 25 O 2.729327 2.506662 2.941576 3.509775 4.565553 21 22 23 24 25 21 C 0.000000 22 C 2.274109 0.000000 23 O 1.410401 1.409908 0.000000 24 O 1.218619 3.404862 2.240291 0.000000 25 O 3.404782 1.218766 2.239444 4.444665 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230168 0.806447 1.413656 2 6 0 1.433683 1.316278 0.079932 3 6 0 1.386092 -1.363710 0.166095 4 6 0 1.323505 -0.773081 1.478551 5 1 0 2.045836 1.152326 2.106644 6 1 0 0.248030 1.146617 1.835501 7 1 0 2.270826 -0.975112 2.050486 8 1 0 0.462109 -1.162905 2.078166 9 6 0 2.449516 0.723268 -0.749739 10 1 0 2.425817 1.113388 -1.797852 11 1 0 3.472514 0.920195 -0.324500 12 6 0 2.345808 -0.860638 -0.783538 13 1 0 2.119399 -1.201526 -1.825594 14 1 0 3.386153 -1.203195 -0.527270 15 1 0 0.666066 -2.139869 -0.116484 16 1 0 0.796696 2.125727 -0.293392 17 6 0 -0.750067 0.646657 -1.294513 18 1 0 -0.260819 1.304193 -2.012460 19 6 0 -0.810751 -0.710418 -1.268462 20 1 0 -0.379034 -1.437541 -1.955537 21 6 0 -1.705740 -1.107895 -0.142617 22 6 0 -1.595796 1.163276 -0.178160 23 8 0 -2.162405 0.063057 0.497351 24 8 0 -2.099940 -2.168501 0.309879 25 8 0 -1.874168 2.270018 0.249653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1519492 0.7294185 0.5973382 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.3309215445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000524 0.000467 0.000933 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.685893290250E-02 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055490 0.000049211 0.000211124 2 6 0.000310904 -0.000037258 -0.000036419 3 6 -0.000389697 0.000015818 -0.000320012 4 6 0.000015339 0.000094866 0.000062454 5 1 0.000019612 -0.000063829 -0.000098202 6 1 0.000245094 0.000071000 0.000184622 7 1 -0.000028814 0.000001033 0.000044115 8 1 0.000120033 0.000021977 0.000077586 9 6 0.000009471 0.000087558 -0.000036418 10 1 -0.000019505 0.000002586 -0.000042953 11 1 -0.000034174 -0.000004661 0.000035845 12 6 0.000129995 -0.000064158 -0.000012089 13 1 0.000040790 0.000057427 0.000084012 14 1 0.000080221 -0.000054740 -0.000042555 15 1 -0.000045607 0.000088318 0.000192635 16 1 -0.000205689 0.000068484 0.000162544 17 6 -0.000018800 -0.000180339 -0.000095509 18 1 -0.000064665 -0.000046865 -0.000081552 19 6 0.000180572 -0.000092100 -0.000027422 20 1 0.000120857 0.000054286 0.000013720 21 6 -0.000018767 -0.000096928 -0.000001170 22 6 -0.000156244 0.000093846 -0.000025731 23 8 -0.000269756 0.000074253 -0.000202070 24 8 0.000092125 0.000044105 0.000053449 25 8 -0.000168785 -0.000183888 -0.000100003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389697 RMS 0.000120867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472515 RMS 0.000117256 Search for a saddle point. Step number 81 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 38 39 40 41 42 52 53 54 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00513 0.00061 0.00164 0.00219 0.00491 Eigenvalues --- 0.00905 0.01098 0.01506 0.01921 0.02100 Eigenvalues --- 0.02489 0.02857 0.03101 0.03224 0.03454 Eigenvalues --- 0.03670 0.03740 0.03854 0.04065 0.04474 Eigenvalues --- 0.04600 0.04983 0.05071 0.05505 0.05691 Eigenvalues --- 0.06120 0.06403 0.06608 0.06919 0.07342 Eigenvalues --- 0.07546 0.08000 0.08596 0.09360 0.10013 Eigenvalues --- 0.11264 0.12657 0.13039 0.14542 0.16884 Eigenvalues --- 0.17611 0.20965 0.24134 0.26456 0.28768 Eigenvalues --- 0.31241 0.31647 0.31812 0.31967 0.33074 Eigenvalues --- 0.33674 0.34457 0.35020 0.35346 0.35401 Eigenvalues --- 0.35914 0.37735 0.37992 0.38890 0.39573 Eigenvalues --- 0.42984 0.46532 0.47163 0.48856 0.58906 Eigenvalues --- 0.63847 0.76542 1.19255 1.20927 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D41 D49 1 0.55491 0.40556 -0.20630 0.20405 -0.19974 D40 A18 D42 D50 A12 1 0.18287 -0.17572 0.17199 -0.16904 -0.14701 RFO step: Lambda0=6.735580155D-09 Lambda=-7.21615646D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00424071 RMS(Int)= 0.00000860 Iteration 2 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72551 0.00014 0.00000 -0.00021 -0.00020 2.72531 R2 2.99260 0.00007 0.00000 0.00019 0.00020 2.99279 R3 2.12557 0.00000 0.00000 0.00001 0.00001 2.12558 R4 2.11975 -0.00021 0.00000 -0.00015 -0.00015 2.11960 R5 2.72011 -0.00005 0.00000 0.00009 0.00009 2.72020 R6 2.07038 0.00000 0.00000 -0.00001 -0.00001 2.07037 R7 5.03755 0.00047 0.00000 0.00288 0.00288 5.04043 R8 2.72232 -0.00001 0.00000 -0.00005 -0.00005 2.72227 R9 2.72274 -0.00009 0.00000 0.00004 0.00004 2.72278 R10 2.07070 0.00000 0.00000 0.00000 0.00000 2.07070 R11 5.10956 0.00005 0.00000 -0.00345 -0.00345 5.10610 R12 2.12570 0.00000 0.00000 0.00001 0.00001 2.12572 R13 2.11574 -0.00005 0.00000 0.00003 0.00003 2.11577 R14 2.11387 0.00000 0.00000 0.00003 0.00003 2.11390 R15 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 R16 3.00024 -0.00017 0.00000 -0.00040 -0.00040 2.99984 R17 2.11561 0.00000 0.00000 0.00004 0.00004 2.11565 R18 2.12570 0.00000 0.00000 0.00004 0.00004 2.12574 R19 2.05899 0.00000 0.00000 -0.00001 -0.00001 2.05898 R20 2.56753 0.00018 0.00000 -0.00001 0.00000 2.56753 R21 2.82095 0.00002 0.00000 -0.00003 -0.00003 2.82092 R22 2.05899 0.00000 0.00000 0.00001 0.00001 2.05900 R23 2.81976 0.00000 0.00000 0.00004 0.00004 2.81980 R24 2.66527 -0.00001 0.00000 -0.00007 -0.00007 2.66520 R25 2.30286 0.00003 0.00000 0.00000 0.00000 2.30286 R26 2.66434 0.00007 0.00000 0.00008 0.00007 2.66442 R27 2.30313 0.00017 0.00000 0.00000 0.00000 2.30313 A1 1.96293 -0.00003 0.00000 -0.00004 -0.00005 1.96287 A2 1.93767 -0.00001 0.00000 -0.00034 -0.00034 1.93733 A3 1.94348 0.00014 0.00000 0.00041 0.00041 1.94389 A4 1.81184 0.00009 0.00000 0.00030 0.00031 1.81215 A5 1.91630 -0.00010 0.00000 -0.00050 -0.00050 1.91580 A6 1.88597 -0.00010 0.00000 0.00016 0.00016 1.88613 A7 2.07940 -0.00016 0.00000 -0.00030 -0.00030 2.07911 A8 2.08774 0.00026 0.00000 0.00034 0.00034 2.08808 A9 1.84668 0.00026 0.00000 0.00092 0.00091 1.84760 A10 2.11564 -0.00010 0.00000 -0.00007 -0.00007 2.11557 A11 1.74919 -0.00008 0.00000 -0.00135 -0.00135 1.74784 A12 1.08560 -0.00009 0.00000 -0.00011 -0.00011 1.08549 A13 2.07860 -0.00012 0.00000 0.00061 0.00061 2.07921 A14 2.09071 0.00019 0.00000 0.00021 0.00021 2.09092 A15 1.92731 0.00022 0.00000 -0.00371 -0.00372 1.92360 A16 2.11185 -0.00005 0.00000 -0.00066 -0.00067 2.11118 A17 1.67814 -0.00008 0.00000 0.00456 0.00457 1.68271 A18 1.04771 0.00003 0.00000 0.00061 0.00062 1.04832 A19 1.95429 0.00001 0.00000 0.00067 0.00065 1.95494 A20 1.82308 0.00005 0.00000 -0.00020 -0.00019 1.82288 A21 1.90063 -0.00003 0.00000 0.00014 0.00014 1.90077 A22 1.93157 -0.00008 0.00000 0.00018 0.00018 1.93175 A23 1.95908 0.00007 0.00000 -0.00040 -0.00040 1.95868 A24 1.88925 -0.00002 0.00000 -0.00040 -0.00040 1.88885 A25 1.96215 -0.00001 0.00000 -0.00013 -0.00013 1.96202 A26 1.93016 -0.00001 0.00000 0.00000 0.00000 1.93016 A27 1.95754 0.00005 0.00000 -0.00010 -0.00010 1.95744 A28 1.88843 0.00001 0.00000 -0.00019 -0.00019 1.88824 A29 1.90350 -0.00002 0.00000 0.00025 0.00025 1.90375 A30 1.81525 -0.00001 0.00000 0.00019 0.00019 1.81544 A31 1.95823 0.00005 0.00000 0.00057 0.00057 1.95880 A32 1.95246 -0.00001 0.00000 -0.00022 -0.00022 1.95223 A33 1.93859 -0.00002 0.00000 -0.00029 -0.00029 1.93830 A34 1.91431 -0.00002 0.00000 -0.00024 -0.00024 1.91407 A35 1.81167 -0.00001 0.00000 0.00023 0.00023 1.81190 A36 1.88217 0.00001 0.00000 -0.00003 -0.00003 1.88214 A37 1.39012 0.00000 0.00000 -0.00196 -0.00196 1.38816 A38 1.85209 -0.00025 0.00000 0.00113 0.00113 1.85322 A39 1.56239 0.00045 0.00000 -0.00056 -0.00056 1.56183 A40 2.25940 0.00003 0.00000 0.00001 0.00001 2.25941 A41 2.13923 -0.00003 0.00000 0.00014 0.00013 2.13936 A42 1.88181 -0.00002 0.00000 -0.00001 -0.00001 1.88180 A43 1.78771 0.00020 0.00000 -0.00111 -0.00112 1.78659 A44 1.42164 -0.00032 0.00000 -0.00120 -0.00119 1.42045 A45 1.59345 0.00025 0.00000 0.00426 0.00426 1.59771 A46 2.26110 0.00006 0.00000 0.00011 0.00011 2.26121 A47 1.88317 -0.00004 0.00000 0.00001 0.00000 1.88318 A48 2.13611 -0.00002 0.00000 -0.00024 -0.00024 2.13587 A49 1.89168 0.00006 0.00000 0.00001 0.00001 1.89170 A50 2.35467 -0.00006 0.00000 -0.00009 -0.00009 2.35457 A51 2.03684 0.00000 0.00000 0.00008 0.00008 2.03691 A52 1.89222 0.00002 0.00000 0.00001 0.00001 1.89224 A53 2.35488 -0.00008 0.00000 0.00004 0.00004 2.35492 A54 2.03605 0.00006 0.00000 -0.00005 -0.00005 2.03600 A55 1.87585 -0.00002 0.00000 -0.00002 -0.00002 1.87583 D1 -0.70449 -0.00011 0.00000 -0.00594 -0.00594 -0.71043 D2 2.40720 -0.00006 0.00000 -0.00679 -0.00679 2.40041 D3 1.24423 -0.00010 0.00000 -0.00714 -0.00714 1.23709 D4 1.31708 -0.00002 0.00000 -0.00580 -0.00580 1.31128 D5 -1.85442 0.00003 0.00000 -0.00665 -0.00666 -1.86108 D6 -3.01739 -0.00001 0.00000 -0.00701 -0.00701 -3.02440 D7 -2.86385 -0.00005 0.00000 -0.00556 -0.00556 -2.86941 D8 0.24783 0.00000 0.00000 -0.00641 -0.00641 0.24142 D9 -0.91514 -0.00005 0.00000 -0.00676 -0.00676 -0.92190 D10 -0.15521 0.00004 0.00000 0.00869 0.00869 -0.14653 D11 1.93582 -0.00002 0.00000 0.00913 0.00913 1.94496 D12 -2.33207 -0.00004 0.00000 0.00864 0.00864 -2.32343 D13 -2.25121 0.00001 0.00000 0.00893 0.00893 -2.24227 D14 -0.16017 -0.00005 0.00000 0.00938 0.00938 -0.15079 D15 1.85512 -0.00007 0.00000 0.00888 0.00888 1.86401 D16 2.01919 0.00012 0.00000 0.00881 0.00881 2.02800 D17 -2.17295 0.00006 0.00000 0.00926 0.00926 -2.16370 D18 -0.15766 0.00004 0.00000 0.00876 0.00876 -0.14890 D19 3.01571 0.00009 0.00000 -0.00107 -0.00108 3.01463 D20 -1.15457 0.00008 0.00000 -0.00141 -0.00141 -1.15599 D21 0.86311 0.00009 0.00000 -0.00123 -0.00123 0.86187 D22 -0.09548 0.00003 0.00000 -0.00022 -0.00022 -0.09570 D23 2.01742 0.00002 0.00000 -0.00055 -0.00055 2.01687 D24 -2.24808 0.00003 0.00000 -0.00038 -0.00038 -2.24846 D25 1.01430 -0.00011 0.00000 -0.00113 -0.00113 1.01317 D26 3.12720 -0.00012 0.00000 -0.00147 -0.00146 3.12573 D27 -1.13831 -0.00011 0.00000 -0.00129 -0.00129 -1.13959 D28 2.98516 0.00006 0.00000 0.00575 0.00576 2.99091 D29 -1.05898 0.00010 0.00000 0.00531 0.00532 -1.05366 D30 0.83347 0.00019 0.00000 0.00523 0.00523 0.83870 D31 -1.12642 -0.00004 0.00000 0.00517 0.00517 -1.12125 D32 1.11263 0.00000 0.00000 0.00473 0.00474 1.11736 D33 3.00507 0.00009 0.00000 0.00465 0.00465 3.00972 D34 0.96831 -0.00010 0.00000 0.00579 0.00579 0.97409 D35 -3.07583 -0.00007 0.00000 0.00535 0.00535 -3.07048 D36 -1.18338 0.00003 0.00000 0.00526 0.00526 -1.17812 D37 0.87738 0.00009 0.00000 -0.00559 -0.00559 0.87179 D38 -1.14891 0.00008 0.00000 -0.00587 -0.00587 -1.15477 D39 3.02144 0.00011 0.00000 -0.00520 -0.00521 3.01624 D40 -2.19643 -0.00006 0.00000 -0.00818 -0.00818 -2.20461 D41 2.06047 -0.00007 0.00000 -0.00846 -0.00846 2.05201 D42 -0.05237 -0.00004 0.00000 -0.00779 -0.00780 -0.06016 D43 -1.03830 0.00011 0.00000 -0.00915 -0.00915 -1.04744 D44 -3.06459 0.00009 0.00000 -0.00943 -0.00943 -3.07401 D45 1.10576 0.00012 0.00000 -0.00877 -0.00877 1.09700 D46 -0.71804 -0.00016 0.00000 -0.00164 -0.00164 -0.71968 D47 -2.87807 -0.00016 0.00000 -0.00158 -0.00158 -2.87966 D48 1.30096 -0.00015 0.00000 -0.00118 -0.00118 1.29977 D49 2.35493 0.00000 0.00000 0.00102 0.00101 2.35594 D50 0.19489 0.00000 0.00000 0.00107 0.00107 0.19596 D51 -1.90926 0.00001 0.00000 0.00147 0.00147 -1.90779 D52 1.33265 0.00001 0.00000 -0.00278 -0.00278 1.32987 D53 -0.82738 0.00000 0.00000 -0.00272 -0.00272 -0.83010 D54 -2.93153 0.00001 0.00000 -0.00232 -0.00233 -2.93386 D55 1.03754 -0.00007 0.00000 0.00733 0.00732 1.04487 D56 -2.99810 -0.00006 0.00000 0.00727 0.00726 -2.99084 D57 -0.85874 -0.00010 0.00000 0.00641 0.00641 -0.85233 D58 -1.13008 0.00003 0.00000 0.00568 0.00567 -1.12441 D59 1.11746 0.00004 0.00000 0.00561 0.00562 1.12307 D60 -3.02636 -0.00001 0.00000 0.00476 0.00476 -3.02161 D61 3.01681 0.00005 0.00000 0.00941 0.00940 3.02621 D62 -1.01884 0.00006 0.00000 0.00934 0.00934 -1.00949 D63 1.12053 0.00001 0.00000 0.00849 0.00849 1.12901 D64 -0.14392 0.00003 0.00000 0.00478 0.00478 -0.13914 D65 2.03728 0.00004 0.00000 0.00472 0.00472 2.04200 D66 -2.23845 0.00003 0.00000 0.00469 0.00469 -2.23376 D67 -2.32913 0.00002 0.00000 0.00483 0.00483 -2.32430 D68 -0.14793 0.00003 0.00000 0.00477 0.00477 -0.14316 D69 1.85953 0.00003 0.00000 0.00474 0.00474 1.86427 D70 1.94235 0.00003 0.00000 0.00485 0.00485 1.94720 D71 -2.15963 0.00004 0.00000 0.00479 0.00479 -2.15485 D72 -0.15218 0.00003 0.00000 0.00476 0.00476 -0.14742 D73 -0.00376 -0.00001 0.00000 -0.00450 -0.00450 -0.00826 D74 -1.55920 0.00024 0.00000 -0.00204 -0.00204 -1.56124 D75 1.66273 0.00032 0.00000 -0.00028 -0.00028 1.66245 D76 1.56260 -0.00021 0.00000 -0.00617 -0.00617 1.55643 D77 0.00716 0.00004 0.00000 -0.00371 -0.00371 0.00345 D78 -3.05409 0.00012 0.00000 -0.00195 -0.00195 -3.05604 D79 -1.65835 -0.00041 0.00000 -0.00427 -0.00427 -1.66262 D80 3.06939 -0.00016 0.00000 -0.00181 -0.00181 3.06758 D81 0.00814 -0.00008 0.00000 -0.00005 -0.00005 0.00809 D82 -1.87133 0.00015 0.00000 -0.00151 -0.00150 -1.87283 D83 1.26070 0.00024 0.00000 -0.00147 -0.00146 1.25924 D84 3.06144 -0.00015 0.00000 0.00123 0.00123 3.06267 D85 -0.08972 -0.00006 0.00000 0.00127 0.00127 -0.08845 D86 -0.00745 0.00003 0.00000 -0.00050 -0.00050 -0.00795 D87 3.12457 0.00012 0.00000 -0.00046 -0.00046 3.12411 D88 1.80025 0.00040 0.00000 0.00085 0.00084 1.80109 D89 -1.34217 0.00024 0.00000 0.00107 0.00106 -1.34111 D90 -0.00626 0.00011 0.00000 0.00058 0.00058 -0.00568 D91 3.13451 -0.00005 0.00000 0.00080 0.00080 3.13531 D92 -3.07451 0.00018 0.00000 0.00217 0.00217 -3.07233 D93 0.06626 0.00002 0.00000 0.00239 0.00239 0.06865 D94 0.00147 -0.00009 0.00000 -0.00088 -0.00088 0.00059 D95 -3.13947 0.00004 0.00000 -0.00105 -0.00106 -3.14052 D96 0.00341 0.00004 0.00000 0.00085 0.00085 0.00426 D97 -3.13061 -0.00003 0.00000 0.00082 0.00082 -3.12979 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.019654 0.001800 NO RMS Displacement 0.004242 0.001200 NO Predicted change in Energy=-3.615981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.632137 -0.800597 -0.727161 2 6 0 1.519400 -1.315808 0.031936 3 6 0 1.579348 1.364749 -0.022659 4 6 0 2.729552 0.778782 -0.662112 5 1 0 3.610564 -1.148342 -0.294792 6 1 0 2.586517 -1.134097 -1.797104 7 1 0 3.661154 0.978030 -0.063969 8 1 0 2.886556 1.175504 -1.697245 9 6 0 1.217005 -0.735040 1.313864 10 1 0 0.261922 -1.126606 1.744939 11 1 0 2.044583 -0.942598 2.047472 12 6 0 1.146879 0.849632 1.251559 13 1 0 0.112591 1.191487 1.509974 14 1 0 1.835737 1.181618 2.076570 15 1 0 1.011614 2.149061 -0.535726 16 1 0 0.903312 -2.119070 -0.387023 17 6 0 -0.670673 -0.625355 -1.324983 18 1 0 -1.103159 -1.285780 -0.574020 19 6 0 -0.668241 0.732105 -1.382470 20 1 0 -1.095116 1.456735 -0.689746 21 6 0 -0.046382 1.135135 -2.677632 22 6 0 -0.039614 -1.136740 -2.577421 23 8 0 0.323453 -0.032987 -3.376084 24 8 0 0.192731 2.198273 -3.223156 25 8 0 0.218893 -2.241755 -3.021833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442170 0.000000 3 C 2.508666 2.681783 0.000000 4 C 1.583716 2.516641 1.440565 0.000000 5 H 1.124807 2.123149 3.242764 2.150561 0.000000 6 H 1.121642 2.125358 3.226031 2.228850 1.818190 7 H 2.159216 3.139745 2.117822 1.124881 2.139462 8 H 2.216025 3.326533 2.132802 1.119615 2.809150 9 C 2.484488 1.439470 2.515293 2.912720 2.913369 10 H 3.440273 2.133407 3.326689 3.938731 3.921018 11 H 2.839714 2.116007 3.134602 3.282404 2.825036 12 C 2.973984 2.513043 1.440835 2.484354 3.528860 13 H 3.914241 3.232683 2.128465 3.425898 4.579061 14 H 3.524817 3.243105 2.122742 2.908876 3.768565 15 H 3.370937 3.547592 1.095767 2.201124 4.205408 16 H 2.200659 1.095591 3.567461 3.436331 2.877505 17 C 3.361050 2.667280 3.274013 3.737985 4.434389 18 H 3.769786 2.691821 3.811187 4.354291 4.723986 19 C 3.697445 3.313649 2.702033 3.473628 4.798677 20 H 4.357678 3.878598 2.757939 3.884388 5.393129 21 C 3.837428 3.974991 3.121634 3.448929 4.925997 22 C 3.267217 3.044887 3.924958 3.873747 4.305152 23 O 3.596671 3.832823 3.844008 3.716709 4.641496 24 O 4.601512 4.970357 3.586176 3.874192 5.608631 25 O 3.628526 3.445897 4.883928 4.582067 4.487286 6 7 8 9 10 6 H 0.000000 7 H 2.935929 0.000000 8 H 2.331148 1.818403 0.000000 9 C 3.422416 3.287384 3.937557 0.000000 10 H 4.236728 4.388213 4.902759 1.118630 0.000000 11 H 3.887303 3.280289 4.383854 1.125232 1.817489 12 C 3.911788 2.840542 3.439203 1.587445 2.220830 13 H 4.739770 3.887822 4.240447 2.229281 2.334751 14 H 4.575101 2.820549 3.917389 2.153631 2.813320 15 H 3.853637 2.934949 2.410880 3.432376 4.061214 16 H 2.406591 4.159577 4.062531 2.215166 2.437545 17 C 3.330316 4.788082 4.004442 3.246363 3.247369 18 H 3.890071 5.299402 4.820516 3.041477 2.695617 19 C 3.774663 4.532392 3.596146 3.602344 3.755089 20 H 4.636062 4.821085 4.116777 3.763540 3.800380 21 C 3.585652 4.538913 3.092719 4.585383 4.976912 22 C 2.739611 4.948270 3.831926 4.108839 4.332876 23 O 2.971041 4.809627 3.293699 4.825653 5.236856 24 O 4.343792 4.847620 3.260545 5.498911 5.978426 25 O 2.886609 5.564633 4.533059 4.697306 4.895663 11 12 13 14 15 11 H 0.000000 12 C 2.156719 0.000000 13 H 2.928450 1.119551 0.000000 14 H 2.134656 1.124893 1.813935 0.000000 15 H 4.159121 2.213866 2.431066 2.905033 0.000000 16 H 2.934851 3.399627 3.896617 4.222942 4.272093 17 C 4.341280 3.481042 3.457080 4.595412 3.339222 18 H 4.110751 3.599359 3.458024 4.663774 4.033839 19 C 4.682793 3.201028 3.031000 4.293824 2.355133 20 H 4.806961 3.027174 2.523427 4.039566 2.222915 21 C 5.569175 4.116299 4.191001 5.113410 2.595218 22 C 5.076535 4.473760 4.706443 5.527328 4.008751 23 O 5.762347 4.782481 5.041564 5.787375 3.647263 24 O 6.408896 4.769938 4.839686 5.640936 2.809853 25 O 5.542455 5.355344 5.686451 6.350384 5.107680 16 17 18 19 20 16 H 0.000000 17 C 2.363976 0.000000 18 H 2.180657 1.089564 0.000000 19 C 3.404393 1.358679 2.216890 0.000000 20 H 4.107521 2.217831 2.744967 1.089576 0.000000 21 C 4.091290 2.306236 3.376801 1.492175 2.270453 22 C 2.579133 1.492766 2.273094 2.305572 3.376909 23 O 3.690863 2.355038 3.384712 2.354425 3.383492 24 O 5.214214 3.510186 4.564633 2.505803 2.937106 25 O 2.725015 2.506666 2.941683 3.509752 4.565531 21 22 23 24 25 21 C 0.000000 22 C 2.274094 0.000000 23 O 1.410362 1.409948 0.000000 24 O 1.218620 3.404890 2.240311 0.000000 25 O 3.404737 1.218764 2.239439 4.444668 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233119 0.800631 1.417142 2 6 0 1.435285 1.315057 0.085095 3 6 0 1.386725 -1.365223 0.160602 4 6 0 1.319072 -0.779690 1.475061 5 1 0 2.052493 1.139981 2.108993 6 1 0 0.253806 1.143144 1.843417 7 1 0 2.261922 -0.988442 2.051960 8 1 0 0.452541 -1.168652 2.067826 9 6 0 2.451050 0.725258 -0.747032 10 1 0 2.425737 1.117967 -1.794157 11 1 0 3.474254 0.922693 -0.322510 12 6 0 2.349248 -0.858482 -0.784263 13 1 0 2.127021 -1.197350 -1.827900 14 1 0 3.388981 -1.200636 -0.524900 15 1 0 0.669839 -2.142479 -0.126891 16 1 0 0.797127 2.124765 -0.285645 17 6 0 -0.748006 0.646594 -1.293591 18 1 0 -0.254855 1.302941 -2.009943 19 6 0 -0.811632 -0.710343 -1.267453 20 1 0 -0.381660 -1.438535 -1.954502 21 6 0 -1.709262 -1.105763 -0.142957 22 6 0 -1.594447 1.165150 -0.178697 23 8 0 -2.165048 0.066229 0.495647 24 8 0 -2.105839 -2.165542 0.309402 25 8 0 -1.870877 2.272497 0.248802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1524036 0.7287447 0.5967705 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.2729225451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000783 0.000257 0.000577 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.686440824308E-02 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065199 0.000051160 0.000189867 2 6 0.000267177 0.000001475 -0.000047208 3 6 -0.000353042 0.000079541 -0.000290852 4 6 0.000014538 0.000068093 0.000066575 5 1 0.000023136 -0.000063693 -0.000103218 6 1 0.000235517 0.000075452 0.000172334 7 1 -0.000037122 -0.000020761 0.000064058 8 1 0.000117932 0.000050020 0.000056138 9 6 0.000005760 0.000082591 -0.000034729 10 1 -0.000023874 0.000008532 -0.000045307 11 1 -0.000037095 -0.000010353 0.000038001 12 6 0.000112410 -0.000040851 -0.000000735 13 1 0.000042508 0.000061419 0.000085445 14 1 0.000083365 -0.000061152 -0.000043578 15 1 -0.000041463 0.000041524 0.000117647 16 1 -0.000194735 0.000051666 0.000164227 17 6 0.000087130 -0.000200641 -0.000066573 18 1 -0.000108578 -0.000054008 -0.000111132 19 6 0.000104748 -0.000093236 -0.000011409 20 1 0.000131811 0.000033387 0.000043576 21 6 -0.000000409 -0.000068481 0.000009855 22 6 -0.000165490 0.000098829 -0.000029669 23 8 -0.000240010 0.000073758 -0.000178751 24 8 0.000089271 0.000023404 0.000058969 25 8 -0.000178685 -0.000187672 -0.000103531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353042 RMS 0.000113046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435137 RMS 0.000113286 Search for a saddle point. Step number 82 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 38 39 40 41 42 52 53 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00500 0.00057 0.00161 0.00231 0.00496 Eigenvalues --- 0.00915 0.01072 0.01505 0.01920 0.02095 Eigenvalues --- 0.02466 0.02829 0.03098 0.03222 0.03445 Eigenvalues --- 0.03669 0.03739 0.03852 0.04063 0.04475 Eigenvalues --- 0.04597 0.04972 0.05063 0.05498 0.05685 Eigenvalues --- 0.06115 0.06403 0.06605 0.06917 0.07339 Eigenvalues --- 0.07545 0.07986 0.08591 0.09347 0.10004 Eigenvalues --- 0.11250 0.12657 0.13037 0.14546 0.16879 Eigenvalues --- 0.17606 0.20883 0.24099 0.26455 0.28770 Eigenvalues --- 0.31215 0.31647 0.31811 0.31967 0.33072 Eigenvalues --- 0.33674 0.34428 0.35006 0.35332 0.35401 Eigenvalues --- 0.35902 0.37733 0.37976 0.38888 0.39549 Eigenvalues --- 0.42895 0.46540 0.47136 0.48763 0.58835 Eigenvalues --- 0.63154 0.75264 1.19245 1.20794 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D41 D49 1 0.55056 0.40452 -0.20366 0.20210 -0.19754 D40 A18 D42 D50 A12 1 0.18141 -0.17661 0.17030 -0.16675 -0.14539 RFO step: Lambda0=5.045486958D-10 Lambda=-7.74490680D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00463945 RMS(Int)= 0.00000965 Iteration 2 RMS(Cart)= 0.00001226 RMS(Int)= 0.00000353 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72531 0.00017 0.00000 -0.00017 -0.00017 2.72513 R2 2.99279 0.00006 0.00000 0.00016 0.00016 2.99295 R3 2.12558 0.00000 0.00000 0.00000 0.00000 2.12557 R4 2.11960 -0.00020 0.00000 -0.00012 -0.00012 2.11947 R5 2.72020 -0.00004 0.00000 0.00011 0.00010 2.72031 R6 2.07037 0.00001 0.00000 0.00002 0.00002 2.07039 R7 5.04043 0.00043 0.00000 0.00410 0.00410 5.04453 R8 2.72227 -0.00002 0.00000 -0.00004 -0.00004 2.72223 R9 2.72278 -0.00008 0.00000 0.00008 0.00008 2.72286 R10 2.07070 0.00000 0.00000 -0.00002 -0.00002 2.07068 R11 5.10610 0.00003 0.00000 -0.00444 -0.00445 5.10166 R12 2.12572 0.00000 0.00000 0.00002 0.00002 2.12574 R13 2.11577 -0.00002 0.00000 0.00007 0.00007 2.11584 R14 2.11390 0.00000 0.00000 0.00003 0.00003 2.11393 R15 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 R16 2.99984 -0.00015 0.00000 -0.00037 -0.00037 2.99946 R17 2.11565 0.00000 0.00000 0.00004 0.00004 2.11568 R18 2.12574 0.00000 0.00000 0.00005 0.00005 2.12579 R19 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R20 2.56753 0.00017 0.00000 0.00002 0.00003 2.56756 R21 2.82092 0.00001 0.00000 -0.00005 -0.00005 2.82087 R22 2.05900 0.00000 0.00000 0.00003 0.00003 2.05903 R23 2.81980 -0.00001 0.00000 0.00005 0.00005 2.81985 R24 2.66520 -0.00001 0.00000 -0.00009 -0.00009 2.66511 R25 2.30286 0.00001 0.00000 0.00000 0.00000 2.30286 R26 2.66442 0.00006 0.00000 0.00007 0.00007 2.66449 R27 2.30313 0.00017 0.00000 -0.00001 -0.00001 2.30312 A1 1.96287 -0.00004 0.00000 -0.00012 -0.00014 1.96274 A2 1.93733 0.00000 0.00000 -0.00028 -0.00028 1.93706 A3 1.94389 0.00014 0.00000 0.00043 0.00043 1.94432 A4 1.81215 0.00009 0.00000 0.00040 0.00040 1.81255 A5 1.91580 -0.00010 0.00000 -0.00051 -0.00051 1.91529 A6 1.88613 -0.00010 0.00000 0.00008 0.00008 1.88621 A7 2.07911 -0.00015 0.00000 -0.00031 -0.00031 2.07880 A8 2.08808 0.00025 0.00000 0.00046 0.00046 2.08855 A9 1.84760 0.00026 0.00000 0.00136 0.00136 1.84895 A10 2.11557 -0.00009 0.00000 -0.00020 -0.00021 2.11537 A11 1.74784 -0.00008 0.00000 -0.00160 -0.00160 1.74624 A12 1.08549 -0.00009 0.00000 -0.00113 -0.00113 1.08436 A13 2.07921 -0.00011 0.00000 0.00063 0.00063 2.07984 A14 2.09092 0.00016 0.00000 0.00019 0.00019 2.09111 A15 1.92360 0.00021 0.00000 -0.00388 -0.00389 1.91971 A16 2.11118 -0.00005 0.00000 -0.00063 -0.00064 2.11054 A17 1.68271 -0.00009 0.00000 0.00457 0.00457 1.68728 A18 1.04832 0.00003 0.00000 0.00142 0.00142 1.04975 A19 1.95494 0.00001 0.00000 0.00074 0.00072 1.95567 A20 1.82288 0.00004 0.00000 -0.00029 -0.00028 1.82260 A21 1.90077 -0.00003 0.00000 0.00018 0.00019 1.90096 A22 1.93175 -0.00008 0.00000 0.00011 0.00012 1.93187 A23 1.95868 0.00006 0.00000 -0.00043 -0.00043 1.95825 A24 1.88885 -0.00001 0.00000 -0.00033 -0.00033 1.88852 A25 1.96202 -0.00001 0.00000 -0.00010 -0.00010 1.96192 A26 1.93016 -0.00001 0.00000 0.00002 0.00003 1.93019 A27 1.95744 0.00005 0.00000 -0.00018 -0.00019 1.95725 A28 1.88824 0.00001 0.00000 -0.00019 -0.00019 1.88805 A29 1.90375 -0.00002 0.00000 0.00023 0.00023 1.90398 A30 1.81544 -0.00001 0.00000 0.00024 0.00024 1.81569 A31 1.95880 0.00004 0.00000 0.00062 0.00061 1.95941 A32 1.95223 -0.00001 0.00000 -0.00022 -0.00022 1.95201 A33 1.93830 -0.00002 0.00000 -0.00031 -0.00031 1.93799 A34 1.91407 -0.00002 0.00000 -0.00020 -0.00020 1.91387 A35 1.81190 -0.00001 0.00000 0.00015 0.00015 1.81205 A36 1.88214 0.00001 0.00000 -0.00003 -0.00003 1.88211 A37 1.38816 0.00003 0.00000 -0.00130 -0.00130 1.38686 A38 1.85322 -0.00026 0.00000 0.00015 0.00014 1.85336 A39 1.56183 0.00044 0.00000 -0.00018 -0.00018 1.56165 A40 2.25941 0.00003 0.00000 0.00002 0.00003 2.25943 A41 2.13936 -0.00003 0.00000 0.00009 0.00008 2.13945 A42 1.88180 -0.00001 0.00000 0.00001 0.00001 1.88181 A43 1.78659 0.00021 0.00000 -0.00019 -0.00020 1.78639 A44 1.42045 -0.00031 0.00000 -0.00216 -0.00215 1.41830 A45 1.59771 0.00021 0.00000 0.00458 0.00458 1.60230 A46 2.26121 0.00006 0.00000 0.00005 0.00005 2.26127 A47 1.88318 -0.00004 0.00000 -0.00003 -0.00003 1.88315 A48 2.13587 -0.00002 0.00000 -0.00016 -0.00016 2.13571 A49 1.89170 0.00006 0.00000 0.00003 0.00003 1.89172 A50 2.35457 -0.00006 0.00000 -0.00008 -0.00008 2.35449 A51 2.03691 0.00000 0.00000 0.00006 0.00006 2.03697 A52 1.89224 0.00002 0.00000 0.00000 0.00000 1.89224 A53 2.35492 -0.00008 0.00000 0.00002 0.00002 2.35494 A54 2.03600 0.00006 0.00000 -0.00002 -0.00002 2.03597 A55 1.87583 -0.00002 0.00000 -0.00001 -0.00001 1.87582 D1 -0.71043 -0.00010 0.00000 -0.00628 -0.00628 -0.71671 D2 2.40041 -0.00005 0.00000 -0.00809 -0.00810 2.39231 D3 1.23709 -0.00009 0.00000 -0.00749 -0.00749 1.22959 D4 1.31128 -0.00001 0.00000 -0.00604 -0.00604 1.30523 D5 -1.86108 0.00004 0.00000 -0.00786 -0.00786 -1.86893 D6 -3.02440 -0.00001 0.00000 -0.00725 -0.00726 -3.03165 D7 -2.86941 -0.00005 0.00000 -0.00584 -0.00584 -2.87525 D8 0.24142 0.00000 0.00000 -0.00765 -0.00765 0.23377 D9 -0.92190 -0.00004 0.00000 -0.00705 -0.00705 -0.92895 D10 -0.14653 0.00004 0.00000 0.00905 0.00906 -0.13747 D11 1.94496 -0.00002 0.00000 0.00940 0.00940 1.95436 D12 -2.32343 -0.00003 0.00000 0.00896 0.00896 -2.31447 D13 -2.24227 0.00000 0.00000 0.00921 0.00921 -2.23306 D14 -0.15079 -0.00006 0.00000 0.00956 0.00956 -0.14123 D15 1.86401 -0.00007 0.00000 0.00912 0.00912 1.87313 D16 2.02800 0.00012 0.00000 0.00914 0.00914 2.03714 D17 -2.16370 0.00005 0.00000 0.00949 0.00948 -2.15421 D18 -0.14890 0.00005 0.00000 0.00904 0.00904 -0.13986 D19 3.01463 0.00008 0.00000 -0.00101 -0.00101 3.01363 D20 -1.15599 0.00007 0.00000 -0.00130 -0.00130 -1.15728 D21 0.86187 0.00008 0.00000 -0.00109 -0.00109 0.86078 D22 -0.09570 0.00002 0.00000 0.00082 0.00082 -0.09487 D23 2.01687 0.00002 0.00000 0.00054 0.00053 2.01740 D24 -2.24846 0.00003 0.00000 0.00074 0.00074 -2.24772 D25 1.01317 -0.00012 0.00000 -0.00143 -0.00143 1.01174 D26 3.12573 -0.00012 0.00000 -0.00172 -0.00172 3.12402 D27 -1.13959 -0.00011 0.00000 -0.00152 -0.00151 -1.14111 D28 2.99091 0.00005 0.00000 0.00649 0.00649 2.99741 D29 -1.05366 0.00009 0.00000 0.00622 0.00623 -1.04743 D30 0.83870 0.00018 0.00000 0.00619 0.00619 0.84489 D31 -1.12125 -0.00005 0.00000 0.00596 0.00596 -1.11530 D32 1.11736 -0.00001 0.00000 0.00569 0.00569 1.12306 D33 3.00972 0.00009 0.00000 0.00566 0.00566 3.01538 D34 0.97409 -0.00011 0.00000 0.00665 0.00665 0.98074 D35 -3.07048 -0.00007 0.00000 0.00638 0.00639 -3.06409 D36 -1.17812 0.00003 0.00000 0.00635 0.00635 -1.17177 D37 0.87179 0.00009 0.00000 -0.00590 -0.00590 0.86589 D38 -1.15477 0.00008 0.00000 -0.00607 -0.00607 -1.16085 D39 3.01624 0.00011 0.00000 -0.00543 -0.00544 3.01080 D40 -2.20461 -0.00004 0.00000 -0.00922 -0.00922 -2.21383 D41 2.05201 -0.00005 0.00000 -0.00939 -0.00939 2.04262 D42 -0.06016 -0.00002 0.00000 -0.00875 -0.00875 -0.06892 D43 -1.04744 0.00011 0.00000 -0.00935 -0.00934 -1.05679 D44 -3.07401 0.00011 0.00000 -0.00952 -0.00951 -3.08353 D45 1.09700 0.00014 0.00000 -0.00888 -0.00888 1.08812 D46 -0.71968 -0.00015 0.00000 -0.00151 -0.00151 -0.72119 D47 -2.87966 -0.00015 0.00000 -0.00154 -0.00154 -2.88119 D48 1.29977 -0.00015 0.00000 -0.00114 -0.00114 1.29864 D49 2.35594 -0.00001 0.00000 0.00188 0.00188 2.35782 D50 0.19596 -0.00001 0.00000 0.00185 0.00185 0.19782 D51 -1.90779 -0.00001 0.00000 0.00225 0.00225 -1.90554 D52 1.32987 0.00000 0.00000 -0.00284 -0.00284 1.32703 D53 -0.83010 0.00000 0.00000 -0.00287 -0.00287 -0.83297 D54 -2.93386 0.00001 0.00000 -0.00247 -0.00247 -2.93633 D55 1.04487 -0.00007 0.00000 0.00807 0.00806 1.05293 D56 -2.99084 -0.00007 0.00000 0.00778 0.00778 -2.98306 D57 -0.85233 -0.00010 0.00000 0.00701 0.00700 -0.84533 D58 -1.12441 0.00001 0.00000 0.00647 0.00647 -1.11793 D59 1.12307 0.00002 0.00000 0.00619 0.00619 1.12927 D60 -3.02161 -0.00001 0.00000 0.00542 0.00542 -3.01619 D61 3.02621 0.00002 0.00000 0.01032 0.01031 3.03652 D62 -1.00949 0.00003 0.00000 0.01003 0.01003 -0.99946 D63 1.12901 -0.00001 0.00000 0.00926 0.00926 1.13827 D64 -0.13914 0.00003 0.00000 0.00477 0.00477 -0.13437 D65 2.04200 0.00003 0.00000 0.00478 0.00478 2.04677 D66 -2.23376 0.00003 0.00000 0.00474 0.00473 -2.22903 D67 -2.32430 0.00002 0.00000 0.00486 0.00486 -2.31943 D68 -0.14316 0.00003 0.00000 0.00486 0.00486 -0.13829 D69 1.86427 0.00003 0.00000 0.00482 0.00482 1.86909 D70 1.94720 0.00003 0.00000 0.00486 0.00486 1.95205 D71 -2.15485 0.00004 0.00000 0.00486 0.00486 -2.14999 D72 -0.14742 0.00003 0.00000 0.00482 0.00482 -0.14260 D73 -0.00826 0.00000 0.00000 -0.00527 -0.00527 -0.01353 D74 -1.56124 0.00023 0.00000 -0.00229 -0.00229 -1.56353 D75 1.66245 0.00029 0.00000 -0.00039 -0.00039 1.66206 D76 1.55643 -0.00017 0.00000 -0.00687 -0.00687 1.54956 D77 0.00345 0.00006 0.00000 -0.00389 -0.00389 -0.00044 D78 -3.05604 0.00012 0.00000 -0.00199 -0.00199 -3.05804 D79 -1.66262 -0.00038 0.00000 -0.00512 -0.00512 -1.66774 D80 3.06758 -0.00015 0.00000 -0.00214 -0.00214 3.06544 D81 0.00809 -0.00010 0.00000 -0.00024 -0.00024 0.00785 D82 -1.87283 0.00018 0.00000 -0.00050 -0.00050 -1.87332 D83 1.25924 0.00026 0.00000 -0.00045 -0.00045 1.25879 D84 3.06267 -0.00015 0.00000 0.00119 0.00119 3.06386 D85 -0.08845 -0.00007 0.00000 0.00124 0.00124 -0.08720 D86 -0.00795 0.00004 0.00000 -0.00041 -0.00041 -0.00837 D87 3.12411 0.00013 0.00000 -0.00036 -0.00036 3.12375 D88 1.80109 0.00040 0.00000 0.00217 0.00216 1.80325 D89 -1.34111 0.00024 0.00000 0.00248 0.00248 -1.33863 D90 -0.00568 0.00012 0.00000 0.00082 0.00082 -0.00486 D91 3.13531 -0.00004 0.00000 0.00113 0.00114 3.13644 D92 -3.07233 0.00017 0.00000 0.00254 0.00254 -3.06979 D93 0.06865 0.00001 0.00000 0.00286 0.00286 0.07151 D94 0.00059 -0.00009 0.00000 -0.00106 -0.00106 -0.00048 D95 -3.14052 0.00004 0.00000 -0.00131 -0.00131 3.14135 D96 0.00426 0.00003 0.00000 0.00092 0.00092 0.00518 D97 -3.12979 -0.00003 0.00000 0.00088 0.00088 -3.12891 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.019956 0.001800 NO RMS Displacement 0.004640 0.001200 NO Predicted change in Energy=-3.886307D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.634715 -0.799147 -0.724990 2 6 0 1.521028 -1.316366 0.031170 3 6 0 1.576970 1.364319 -0.019777 4 6 0 2.725879 0.780842 -0.663769 5 1 0 3.612577 -1.142448 -0.287820 6 1 0 2.594629 -1.135095 -1.794321 7 1 0 3.659973 0.984928 -0.071148 8 1 0 2.875996 1.176213 -1.700482 9 6 0 1.216659 -0.738121 1.313834 10 1 0 0.260517 -1.130063 1.742252 11 1 0 2.042615 -0.948019 2.048604 12 6 0 1.147851 0.846525 1.254534 13 1 0 0.114559 1.188683 1.516588 14 1 0 1.839361 1.176581 2.078133 15 1 0 1.008820 2.151469 -0.527988 16 1 0 0.904605 -2.117811 -0.390790 17 6 0 -0.671118 -0.622298 -1.324830 18 1 0 -1.102938 -1.279942 -0.571051 19 6 0 -0.665259 0.735036 -1.385311 20 1 0 -1.090785 1.462308 -0.694508 21 6 0 -0.043920 1.133577 -2.682141 22 6 0 -0.043218 -1.138070 -2.577026 23 8 0 0.321057 -0.037010 -3.378920 24 8 0 0.198121 2.194947 -3.229814 25 8 0 0.212070 -2.244701 -3.019253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442079 0.000000 3 C 2.509330 2.681753 0.000000 4 C 1.583800 2.516523 1.440543 0.000000 5 H 1.124805 2.122871 3.240282 2.150956 0.000000 6 H 1.121578 2.125534 3.229815 2.228495 1.818190 7 H 2.159071 3.143486 2.117895 1.124892 2.138906 8 H 2.216269 3.323779 2.132516 1.119655 2.813246 9 C 2.484232 1.439526 2.515670 2.914774 2.910189 10 H 3.440001 2.133401 3.325618 3.939353 3.918885 11 H 2.839994 2.116074 3.137185 3.288278 2.821606 12 C 2.972796 2.512763 1.440875 2.484829 3.522747 13 H 3.915013 3.234175 2.128359 3.426264 4.574515 14 H 3.520453 3.241324 2.122574 2.908702 3.757649 15 H 3.374682 3.549774 1.095754 2.201215 4.205606 16 H 2.200874 1.095601 3.565804 3.434203 2.880113 17 C 3.364464 2.669451 3.271652 3.734353 4.438016 18 H 3.771593 2.692433 3.804986 4.349169 4.726014 19 C 3.698591 3.315799 2.699680 3.467354 4.798887 20 H 4.358263 3.881908 2.753503 3.877147 5.391824 21 C 3.839395 3.976600 3.125493 3.445292 4.927782 22 C 3.273566 3.046530 3.927656 3.874361 4.313389 23 O 3.602390 3.834762 3.850309 3.718077 4.648763 24 O 4.601710 4.971260 3.591031 3.869605 5.608212 25 O 3.636273 3.446775 4.887211 4.584916 4.498793 6 7 8 9 10 6 H 0.000000 7 H 2.932368 0.000000 8 H 2.330261 1.818224 0.000000 9 C 3.423013 3.294974 3.937534 0.000000 10 H 4.237387 4.395214 4.900209 1.118646 0.000000 11 H 3.886873 3.293247 4.388910 1.125232 1.817379 12 C 3.913503 2.843826 3.439084 1.587248 2.220840 13 H 4.744766 3.890036 4.239720 2.228970 2.334268 14 H 4.572765 2.823254 3.918232 2.153601 2.815346 15 H 3.862628 2.932257 2.410853 3.432963 4.059852 16 H 2.406618 4.161876 4.056140 2.215099 2.437286 17 C 3.338935 4.786778 3.994718 3.246485 3.245421 18 H 3.897355 5.297627 4.810429 3.037580 2.689394 19 C 3.780417 4.527373 3.582521 3.605162 3.757300 20 H 4.640945 4.815202 4.102339 3.768239 3.805812 21 C 3.591245 4.534116 3.080809 4.589132 4.979156 22 C 2.751522 4.949764 3.827015 4.109263 4.329952 23 O 2.980918 4.809789 3.288887 4.828623 5.236872 24 O 4.346617 4.840014 3.247721 5.503185 5.981724 25 O 2.899702 5.568650 4.531921 4.696235 4.890470 11 12 13 14 15 11 H 0.000000 12 C 2.156743 0.000000 13 H 2.926762 1.119570 0.000000 14 H 2.134505 1.124917 1.813952 0.000000 15 H 4.161056 2.213503 2.430422 2.903803 0.000000 16 H 2.934982 3.399051 3.898097 4.221655 4.272755 17 C 4.341716 3.481265 3.459855 4.595501 3.339301 18 H 4.106978 3.594534 3.454655 4.659378 4.029386 19 C 4.685833 3.204463 3.038903 4.296921 2.354534 20 H 4.811708 3.031410 2.533115 4.044123 2.216080 21 C 5.573744 4.123121 4.202080 5.119454 2.604754 22 C 5.077723 4.476396 4.711300 5.529215 4.015770 23 O 5.766430 4.788853 5.050837 5.792881 3.659272 24 O 6.414210 4.778034 4.852616 5.648454 2.821167 25 O 5.542152 5.356923 5.689594 6.351110 5.115420 16 17 18 19 20 16 H 0.000000 17 C 2.364718 0.000000 18 H 2.182830 1.089563 0.000000 19 C 3.404744 1.358693 2.216916 0.000000 20 H 4.109876 2.217884 2.745054 1.089590 0.000000 21 C 4.089195 2.306245 3.376876 1.492202 2.270391 22 C 2.576411 1.492740 2.273119 2.305568 3.376868 23 O 3.687707 2.355049 3.384785 2.354432 3.383388 24 O 5.211436 3.510187 4.564716 2.505785 2.936973 25 O 2.721126 2.506647 2.941718 3.509744 4.565500 21 22 23 24 25 21 C 0.000000 22 C 2.274077 0.000000 23 O 1.410313 1.409986 0.000000 24 O 1.218621 3.404905 2.240308 0.000000 25 O 3.404693 1.218757 2.239450 4.444661 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236023 0.793333 1.422008 2 6 0 1.435805 1.314594 0.092359 3 6 0 1.388910 -1.366062 0.153004 4 6 0 1.315869 -0.787715 1.470328 5 1 0 2.059049 1.125771 2.112877 6 1 0 0.259454 1.136650 1.853730 7 1 0 2.254506 -1.003304 2.051589 8 1 0 0.444644 -1.177441 2.055740 9 6 0 2.451862 0.730389 -0.743444 10 1 0 2.424216 1.127261 -1.788957 11 1 0 3.475195 0.928703 -0.319643 12 6 0 2.353459 -0.853219 -0.786549 13 1 0 2.135498 -1.188679 -1.832205 14 1 0 3.392984 -1.194322 -0.524871 15 1 0 0.676384 -2.145190 -0.140158 16 1 0 0.794923 2.123798 -0.274796 17 6 0 -0.746843 0.647356 -1.292131 18 1 0 -0.250565 1.303501 -2.006505 19 6 0 -0.811596 -0.709551 -1.266518 20 1 0 -0.382388 -1.437882 -1.953919 21 6 0 -1.711467 -1.104565 -0.143636 22 6 0 -1.595010 1.166257 -0.178746 23 8 0 -2.168244 0.067588 0.493854 24 8 0 -2.108849 -2.164231 0.308284 25 8 0 -1.871153 2.273670 0.248748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1528236 0.7279280 0.5961004 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.1993004988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001281 0.000213 0.000131 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.687009350838E-02 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044911 0.000020206 0.000155348 2 6 0.000213538 0.000053804 -0.000063162 3 6 -0.000306879 0.000147204 -0.000242636 4 6 0.000014183 0.000046728 0.000070917 5 1 0.000023863 -0.000062871 -0.000101538 6 1 0.000224183 0.000088240 0.000174110 7 1 -0.000040798 -0.000040856 0.000077506 8 1 0.000115587 0.000074286 0.000049980 9 6 0.000005639 0.000078079 -0.000043607 10 1 -0.000027627 0.000014299 -0.000049236 11 1 -0.000040378 -0.000016199 0.000039849 12 6 0.000109197 -0.000015358 -0.000001532 13 1 0.000044462 0.000064454 0.000086978 14 1 0.000086097 -0.000066893 -0.000044545 15 1 -0.000049499 -0.000015043 0.000033153 16 1 -0.000156993 0.000026035 0.000169979 17 6 0.000179023 -0.000192764 -0.000039093 18 1 -0.000142951 -0.000058693 -0.000138260 19 6 0.000018893 -0.000115222 0.000005732 20 1 0.000142944 0.000011937 0.000067818 21 6 0.000017365 -0.000030643 0.000023808 22 6 -0.000165059 0.000110405 -0.000025777 23 8 -0.000204019 0.000065090 -0.000158993 24 8 0.000081698 0.000006839 0.000063055 25 8 -0.000187379 -0.000193064 -0.000109852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306879 RMS 0.000107609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411164 RMS 0.000108305 Search for a saddle point. Step number 83 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 38 39 40 41 42 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00480 0.00053 0.00161 0.00230 0.00524 Eigenvalues --- 0.00916 0.01048 0.01505 0.01921 0.02090 Eigenvalues --- 0.02446 0.02811 0.03095 0.03219 0.03439 Eigenvalues --- 0.03669 0.03739 0.03851 0.04060 0.04475 Eigenvalues --- 0.04594 0.04963 0.05056 0.05492 0.05677 Eigenvalues --- 0.06111 0.06402 0.06603 0.06917 0.07336 Eigenvalues --- 0.07545 0.07977 0.08583 0.09332 0.09995 Eigenvalues --- 0.11237 0.12654 0.13037 0.14552 0.16875 Eigenvalues --- 0.17601 0.20833 0.24088 0.26448 0.28771 Eigenvalues --- 0.31179 0.31646 0.31806 0.31967 0.33069 Eigenvalues --- 0.33673 0.34389 0.34990 0.35316 0.35401 Eigenvalues --- 0.35890 0.37731 0.37968 0.38882 0.39532 Eigenvalues --- 0.42745 0.46547 0.47099 0.48703 0.58634 Eigenvalues --- 0.62033 0.73905 1.19242 1.20623 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D41 D49 1 0.54941 0.39630 -0.20464 0.20048 -0.19915 D40 A18 D42 D50 A12 1 0.18108 -0.17875 0.16933 -0.16783 -0.14084 RFO step: Lambda0=2.403326643D-08 Lambda=-8.72854382D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00680775 RMS(Int)= 0.00002579 Iteration 2 RMS(Cart)= 0.00003108 RMS(Int)= 0.00000767 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72513 0.00016 0.00000 -0.00040 -0.00040 2.72473 R2 2.99295 0.00006 0.00000 0.00020 0.00020 2.99315 R3 2.12557 0.00000 0.00000 0.00000 0.00000 2.12558 R4 2.11947 -0.00020 0.00000 -0.00017 -0.00017 2.11930 R5 2.72031 -0.00004 0.00000 -0.00001 -0.00001 2.72030 R6 2.07039 0.00000 0.00000 0.00007 0.00007 2.07046 R7 5.04453 0.00039 0.00000 0.00142 0.00142 5.04596 R8 2.72223 -0.00003 0.00000 -0.00001 -0.00001 2.72222 R9 2.72286 -0.00008 0.00000 -0.00017 -0.00018 2.72268 R10 2.07068 0.00000 0.00000 -0.00004 -0.00004 2.07064 R11 5.10166 0.00001 0.00000 -0.00098 -0.00097 5.10068 R12 2.12574 0.00000 0.00000 0.00003 0.00003 2.12576 R13 2.11584 0.00000 0.00000 0.00001 0.00001 2.11585 R14 2.11393 0.00000 0.00000 0.00012 0.00012 2.11406 R15 2.12638 0.00000 0.00000 -0.00005 -0.00005 2.12633 R16 2.99946 -0.00014 0.00000 0.00003 0.00002 2.99949 R17 2.11568 0.00000 0.00000 -0.00006 -0.00006 2.11562 R18 2.12579 0.00000 0.00000 0.00005 0.00005 2.12584 R19 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R20 2.56756 0.00015 0.00000 -0.00003 -0.00002 2.56754 R21 2.82087 0.00000 0.00000 -0.00001 -0.00001 2.82086 R22 2.05903 0.00000 0.00000 0.00002 0.00002 2.05904 R23 2.81985 -0.00001 0.00000 0.00003 0.00003 2.81988 R24 2.66511 0.00000 0.00000 -0.00007 -0.00007 2.66504 R25 2.30286 -0.00001 0.00000 -0.00001 -0.00001 2.30285 R26 2.66449 0.00006 0.00000 0.00007 0.00007 2.66455 R27 2.30312 0.00018 0.00000 -0.00002 -0.00002 2.30310 A1 1.96274 -0.00004 0.00000 -0.00002 -0.00006 1.96267 A2 1.93706 0.00000 0.00000 -0.00039 -0.00038 1.93667 A3 1.94432 0.00013 0.00000 0.00037 0.00038 1.94469 A4 1.81255 0.00008 0.00000 0.00052 0.00054 1.81309 A5 1.91529 -0.00010 0.00000 -0.00075 -0.00073 1.91456 A6 1.88621 -0.00009 0.00000 0.00028 0.00027 1.88648 A7 2.07880 -0.00015 0.00000 0.00058 0.00058 2.07938 A8 2.08855 0.00023 0.00000 -0.00050 -0.00049 2.08806 A9 1.84895 0.00025 0.00000 0.00488 0.00487 1.85382 A10 2.11537 -0.00008 0.00000 -0.00013 -0.00013 2.11524 A11 1.74624 -0.00007 0.00000 -0.00528 -0.00527 1.74097 A12 1.08436 -0.00008 0.00000 -0.00077 -0.00076 1.08360 A13 2.07984 -0.00010 0.00000 0.00028 0.00027 2.08011 A14 2.09111 0.00014 0.00000 0.00019 0.00020 2.09131 A15 1.91971 0.00021 0.00000 -0.00292 -0.00293 1.91678 A16 2.11054 -0.00004 0.00000 -0.00030 -0.00030 2.11024 A17 1.68728 -0.00010 0.00000 0.00448 0.00448 1.69176 A18 1.04975 0.00002 0.00000 0.00049 0.00050 1.05024 A19 1.95567 0.00001 0.00000 0.00077 0.00073 1.95640 A20 1.82260 0.00004 0.00000 -0.00028 -0.00027 1.82233 A21 1.90096 -0.00002 0.00000 0.00035 0.00037 1.90132 A22 1.93187 -0.00007 0.00000 0.00018 0.00018 1.93205 A23 1.95825 0.00005 0.00000 -0.00042 -0.00041 1.95785 A24 1.88852 -0.00001 0.00000 -0.00063 -0.00064 1.88788 A25 1.96192 -0.00001 0.00000 -0.00070 -0.00069 1.96123 A26 1.93019 -0.00001 0.00000 0.00054 0.00054 1.93073 A27 1.95725 0.00005 0.00000 0.00017 0.00014 1.95739 A28 1.88805 0.00001 0.00000 -0.00042 -0.00042 1.88763 A29 1.90398 -0.00002 0.00000 0.00042 0.00043 1.90441 A30 1.81569 -0.00001 0.00000 0.00003 0.00004 1.81573 A31 1.95941 0.00004 0.00000 0.00054 0.00051 1.95991 A32 1.95201 0.00000 0.00000 0.00035 0.00036 1.95237 A33 1.93799 -0.00002 0.00000 -0.00073 -0.00072 1.93727 A34 1.91387 -0.00002 0.00000 -0.00071 -0.00070 1.91317 A35 1.81205 0.00000 0.00000 0.00031 0.00032 1.81237 A36 1.88211 0.00001 0.00000 0.00021 0.00021 1.88232 A37 1.38686 0.00005 0.00000 -0.00310 -0.00310 1.38376 A38 1.85336 -0.00026 0.00000 0.00141 0.00140 1.85476 A39 1.56165 0.00041 0.00000 0.00053 0.00053 1.56218 A40 2.25943 0.00002 0.00000 -0.00004 -0.00004 2.25939 A41 2.13945 -0.00003 0.00000 0.00021 0.00021 2.13966 A42 1.88181 -0.00001 0.00000 -0.00004 -0.00005 1.88176 A43 1.78639 0.00022 0.00000 -0.00158 -0.00159 1.78480 A44 1.41830 -0.00030 0.00000 -0.00153 -0.00153 1.41677 A45 1.60230 0.00016 0.00000 0.00505 0.00505 1.60735 A46 2.26127 0.00006 0.00000 0.00011 0.00011 2.26137 A47 1.88315 -0.00004 0.00000 0.00004 0.00004 1.88319 A48 2.13571 -0.00002 0.00000 -0.00027 -0.00027 2.13544 A49 1.89172 0.00006 0.00000 -0.00002 -0.00002 1.89171 A50 2.35449 -0.00005 0.00000 -0.00011 -0.00011 2.35438 A51 2.03697 -0.00001 0.00000 0.00013 0.00013 2.03710 A52 1.89224 0.00001 0.00000 0.00001 0.00001 1.89225 A53 2.35494 -0.00008 0.00000 0.00000 0.00000 2.35495 A54 2.03597 0.00007 0.00000 -0.00002 -0.00002 2.03595 A55 1.87582 -0.00002 0.00000 -0.00001 -0.00001 1.87582 D1 -0.71671 -0.00009 0.00000 -0.00894 -0.00894 -0.72564 D2 2.39231 -0.00004 0.00000 -0.01031 -0.01031 2.38200 D3 1.22959 -0.00008 0.00000 -0.01182 -0.01181 1.21778 D4 1.30523 -0.00001 0.00000 -0.00856 -0.00856 1.29668 D5 -1.86893 0.00004 0.00000 -0.00992 -0.00993 -1.87886 D6 -3.03165 -0.00001 0.00000 -0.01143 -0.01143 -3.04309 D7 -2.87525 -0.00004 0.00000 -0.00822 -0.00822 -2.88346 D8 0.23377 0.00002 0.00000 -0.00959 -0.00959 0.22418 D9 -0.92895 -0.00003 0.00000 -0.01110 -0.01109 -0.94004 D10 -0.13747 0.00004 0.00000 0.01478 0.01478 -0.12269 D11 1.95436 -0.00002 0.00000 0.01523 0.01523 1.96959 D12 -2.31447 -0.00003 0.00000 0.01453 0.01453 -2.29994 D13 -2.23306 0.00000 0.00000 0.01494 0.01495 -2.21811 D14 -0.14123 -0.00006 0.00000 0.01539 0.01539 -0.12584 D15 1.87313 -0.00006 0.00000 0.01469 0.01469 1.88782 D16 2.03714 0.00011 0.00000 0.01468 0.01468 2.05182 D17 -2.15421 0.00005 0.00000 0.01513 0.01513 -2.13909 D18 -0.13986 0.00005 0.00000 0.01443 0.01443 -0.12543 D19 3.01363 0.00007 0.00000 -0.00633 -0.00633 3.00729 D20 -1.15728 0.00007 0.00000 -0.00696 -0.00696 -1.16424 D21 0.86078 0.00007 0.00000 -0.00648 -0.00648 0.85430 D22 -0.09487 0.00001 0.00000 -0.00493 -0.00493 -0.09981 D23 2.01740 0.00000 0.00000 -0.00556 -0.00556 2.01184 D24 -2.24772 0.00001 0.00000 -0.00508 -0.00508 -2.25280 D25 1.01174 -0.00011 0.00000 -0.00893 -0.00892 1.00282 D26 3.12402 -0.00012 0.00000 -0.00956 -0.00955 3.11447 D27 -1.14111 -0.00011 0.00000 -0.00908 -0.00907 -1.15018 D28 2.99741 0.00004 0.00000 0.00608 0.00609 3.00350 D29 -1.04743 0.00008 0.00000 0.00533 0.00535 -1.04208 D30 0.84489 0.00017 0.00000 0.00557 0.00558 0.85047 D31 -1.11530 -0.00006 0.00000 0.00626 0.00626 -1.10904 D32 1.12306 -0.00002 0.00000 0.00552 0.00551 1.12857 D33 3.01538 0.00008 0.00000 0.00575 0.00575 3.02112 D34 0.98074 -0.00010 0.00000 0.00888 0.00888 0.98962 D35 -3.06409 -0.00007 0.00000 0.00813 0.00814 -3.05595 D36 -1.17177 0.00003 0.00000 0.00837 0.00837 -1.16340 D37 0.86589 0.00009 0.00000 -0.00755 -0.00756 0.85833 D38 -1.16085 0.00008 0.00000 -0.00780 -0.00780 -1.16865 D39 3.01080 0.00011 0.00000 -0.00683 -0.00683 3.00397 D40 -2.21383 -0.00002 0.00000 -0.01060 -0.01060 -2.22442 D41 2.04262 -0.00002 0.00000 -0.01084 -0.01084 2.03178 D42 -0.06892 0.00000 0.00000 -0.00987 -0.00987 -0.07879 D43 -1.05679 0.00012 0.00000 -0.01136 -0.01136 -1.06815 D44 -3.08353 0.00012 0.00000 -0.01161 -0.01160 -3.09513 D45 1.08812 0.00014 0.00000 -0.01064 -0.01064 1.07748 D46 -0.72119 -0.00015 0.00000 -0.00782 -0.00782 -0.72901 D47 -2.88119 -0.00015 0.00000 -0.00756 -0.00755 -2.88875 D48 1.29864 -0.00014 0.00000 -0.00757 -0.00757 1.29107 D49 2.35782 -0.00003 0.00000 -0.00472 -0.00473 2.35309 D50 0.19782 -0.00003 0.00000 -0.00446 -0.00446 0.19335 D51 -1.90554 -0.00003 0.00000 -0.00447 -0.00448 -1.91002 D52 1.32703 0.00000 0.00000 -0.00819 -0.00819 1.31884 D53 -0.83297 0.00000 0.00000 -0.00792 -0.00792 -0.84090 D54 -2.93633 0.00000 0.00000 -0.00793 -0.00794 -2.94426 D55 1.05293 -0.00008 0.00000 0.00560 0.00558 1.05851 D56 -2.98306 -0.00007 0.00000 0.00550 0.00549 -2.97757 D57 -0.84533 -0.00010 0.00000 0.00450 0.00449 -0.84083 D58 -1.11793 0.00000 0.00000 0.00409 0.00409 -1.11384 D59 1.12927 0.00001 0.00000 0.00399 0.00400 1.13327 D60 -3.01619 -0.00002 0.00000 0.00300 0.00300 -3.01319 D61 3.03652 -0.00001 0.00000 0.00726 0.00725 3.04378 D62 -0.99946 0.00000 0.00000 0.00716 0.00716 -0.99230 D63 1.13827 -0.00003 0.00000 0.00616 0.00616 1.14443 D64 -0.13437 0.00002 0.00000 0.01413 0.01413 -0.12024 D65 2.04677 0.00003 0.00000 0.01444 0.01444 2.06121 D66 -2.22903 0.00003 0.00000 0.01453 0.01453 -2.21449 D67 -2.31943 0.00002 0.00000 0.01460 0.01460 -2.30483 D68 -0.13829 0.00003 0.00000 0.01491 0.01491 -0.12338 D69 1.86909 0.00003 0.00000 0.01500 0.01501 1.88410 D70 1.95205 0.00003 0.00000 0.01488 0.01488 1.96693 D71 -2.14999 0.00004 0.00000 0.01519 0.01518 -2.13481 D72 -0.14260 0.00003 0.00000 0.01528 0.01528 -0.12732 D73 -0.01353 0.00001 0.00000 -0.00332 -0.00332 -0.01685 D74 -1.56353 0.00021 0.00000 -0.00003 -0.00003 -1.56356 D75 1.66206 0.00025 0.00000 0.00160 0.00160 1.66366 D76 1.54956 -0.00013 0.00000 -0.00629 -0.00629 1.54327 D77 -0.00044 0.00007 0.00000 -0.00300 -0.00300 -0.00344 D78 -3.05804 0.00011 0.00000 -0.00137 -0.00137 -3.05941 D79 -1.66774 -0.00035 0.00000 -0.00437 -0.00437 -1.67211 D80 3.06544 -0.00014 0.00000 -0.00108 -0.00108 3.06436 D81 0.00785 -0.00011 0.00000 0.00054 0.00055 0.00839 D82 -1.87332 0.00020 0.00000 -0.00284 -0.00283 -1.87615 D83 1.25879 0.00027 0.00000 -0.00307 -0.00306 1.25573 D84 3.06386 -0.00014 0.00000 0.00057 0.00057 3.06443 D85 -0.08720 -0.00007 0.00000 0.00033 0.00033 -0.08687 D86 -0.00837 0.00006 0.00000 -0.00118 -0.00118 -0.00954 D87 3.12375 0.00013 0.00000 -0.00141 -0.00141 3.12234 D88 1.80325 0.00040 0.00000 0.00031 0.00030 1.80356 D89 -1.33863 0.00024 0.00000 0.00034 0.00034 -1.33829 D90 -0.00486 0.00012 0.00000 0.00026 0.00026 -0.00460 D91 3.13644 -0.00004 0.00000 0.00029 0.00029 3.13674 D92 -3.06979 0.00015 0.00000 0.00172 0.00172 -3.06807 D93 0.07151 -0.00001 0.00000 0.00176 0.00176 0.07327 D94 -0.00048 -0.00008 0.00000 -0.00099 -0.00099 -0.00147 D95 3.14135 0.00004 0.00000 -0.00102 -0.00102 3.14033 D96 0.00518 0.00002 0.00000 0.00132 0.00132 0.00650 D97 -3.12891 -0.00004 0.00000 0.00150 0.00150 -3.12740 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.030519 0.001800 NO RMS Displacement 0.006807 0.001200 NO Predicted change in Energy=-4.387399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.640481 -0.798446 -0.719895 2 6 0 1.523180 -1.316702 0.029787 3 6 0 1.576238 1.363739 -0.018026 4 6 0 2.723639 0.782380 -0.666597 5 1 0 3.616072 -1.135244 -0.272706 6 1 0 2.610779 -1.139594 -1.787821 7 1 0 3.660765 0.993879 -0.081383 8 1 0 2.865212 1.174059 -1.705913 9 6 0 1.211663 -0.740805 1.311783 10 1 0 0.249909 -1.129413 1.730744 11 1 0 2.029962 -0.957632 2.053036 12 6 0 1.151934 0.844390 1.257159 13 1 0 0.122199 1.191224 1.526817 14 1 0 1.850670 1.168443 2.077073 15 1 0 1.006908 2.152685 -0.522069 16 1 0 0.908445 -2.116721 -0.397411 17 6 0 -0.670519 -0.620174 -1.323922 18 1 0 -1.099291 -1.276246 -0.567039 19 6 0 -0.664153 0.737039 -1.386744 20 1 0 -1.088242 1.465779 -0.696589 21 6 0 -0.046751 1.133107 -2.686227 22 6 0 -0.046181 -1.138334 -2.576905 23 8 0 0.315091 -0.038814 -3.382323 24 8 0 0.194244 2.193509 -3.236225 25 8 0 0.208510 -2.245772 -3.017425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441865 0.000000 3 C 2.510035 2.681393 0.000000 4 C 1.583909 2.516386 1.440539 0.000000 5 H 1.124806 2.122410 3.235846 2.151481 0.000000 6 H 1.121485 2.125544 3.235602 2.227973 1.818297 7 H 2.158959 3.149669 2.118034 1.124905 2.138169 8 H 2.216644 3.319277 2.132228 1.119658 2.819708 9 C 2.484464 1.439519 2.516031 2.918930 2.906436 10 H 3.439478 2.132968 3.321619 3.939738 3.917257 11 H 2.843804 2.116435 3.143872 3.302308 2.820704 12 C 2.970425 2.512884 1.440782 2.484943 3.511611 13 H 3.917684 3.239374 2.128504 3.427201 4.567044 14 H 3.509342 3.236446 2.122003 2.904969 3.734311 15 H 3.378886 3.550737 1.095734 2.201316 4.204807 16 H 2.200408 1.095640 3.564194 3.431061 2.882723 17 C 3.370363 2.670205 3.269432 3.730890 4.443559 18 H 3.773268 2.689831 3.798603 4.343115 4.726644 19 C 3.704458 3.317957 2.699165 3.463785 4.802796 20 H 4.362411 3.884501 2.751420 3.872773 5.392176 21 C 3.849490 3.980324 3.131546 3.446299 4.938296 22 C 3.283620 3.047876 3.929436 3.874316 4.326827 23 O 3.615661 3.838616 3.856960 3.721644 4.665656 24 O 4.611700 4.975388 3.599337 3.871965 5.618892 25 O 3.645255 3.446306 4.888317 4.584973 4.514225 6 7 8 9 10 6 H 0.000000 7 H 2.926791 0.000000 8 H 2.329042 1.817819 0.000000 9 C 3.424047 3.308798 3.937947 0.000000 10 H 4.237229 4.407506 4.894529 1.118711 0.000000 11 H 3.888784 3.320190 4.401301 1.125203 1.817132 12 C 3.916161 2.847504 3.438576 1.587260 2.221222 13 H 4.755267 3.891877 4.239689 2.228432 2.333078 14 H 4.565326 2.822384 3.916671 2.153887 2.821794 15 H 3.874743 2.929163 2.410911 3.431797 4.052207 16 H 2.405402 4.165450 4.046029 2.215046 2.436697 17 C 3.354387 4.786344 3.983288 3.241003 3.230712 18 H 3.908145 5.295985 4.797741 3.026083 2.668653 19 C 3.795760 4.524915 3.570613 3.603437 3.746717 20 H 4.654192 4.811885 4.090677 3.767245 3.797053 21 C 3.610369 4.533240 3.072820 4.591213 4.971583 22 C 2.771658 4.951304 3.818638 4.106348 4.317823 23 O 3.004053 4.812088 3.283981 4.830245 5.228491 24 O 4.364297 4.838275 3.242715 5.507242 5.976260 25 O 2.916582 5.570794 4.524752 4.691832 4.877816 11 12 13 14 15 11 H 0.000000 12 C 2.156766 0.000000 13 H 2.921310 1.119537 0.000000 14 H 2.133758 1.124946 1.814088 0.000000 15 H 4.165559 2.213215 2.430031 2.904515 0.000000 16 H 2.933595 3.400745 3.906832 4.219380 4.272360 17 C 4.337086 3.482565 3.469334 4.595902 3.338484 18 H 4.093719 3.590655 3.459000 4.655116 4.024383 19 C 4.686390 3.209348 3.051798 4.302147 2.354604 20 H 4.812126 3.036715 2.546386 4.052013 2.211775 21 C 5.580729 4.131646 4.216831 5.127425 2.614061 22 C 5.077339 4.479589 4.721835 5.529808 4.020218 23 O 5.773053 4.796368 5.064569 5.798317 3.669105 24 O 6.424627 4.788297 4.867888 5.659120 2.833501 25 O 5.539546 5.358285 5.698292 6.348817 5.119636 16 17 18 19 20 16 H 0.000000 17 C 2.364572 0.000000 18 H 2.183157 1.089563 0.000000 19 C 3.405259 1.358681 2.216884 0.000000 20 H 4.112246 2.217935 2.745105 1.089599 0.000000 21 C 4.088087 2.306286 3.376948 1.492218 2.270250 22 C 2.572692 1.492734 2.273240 2.305515 3.376816 23 O 3.685032 2.355084 3.384898 2.354402 3.383240 24 O 5.210280 3.510203 4.564754 2.505739 2.936683 25 O 2.714965 2.506635 2.941890 3.509677 4.565464 21 22 23 24 25 21 C 0.000000 22 C 2.274070 0.000000 23 O 1.410276 1.410021 0.000000 24 O 1.218617 3.404950 2.240361 0.000000 25 O 3.404655 1.218747 2.239459 4.444693 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246245 0.789301 1.425335 2 6 0 1.438265 1.312662 0.095599 3 6 0 1.389549 -1.367739 0.149827 4 6 0 1.313474 -0.792595 1.468377 5 1 0 2.078184 1.113489 2.109417 6 1 0 0.276307 1.138554 1.866892 7 1 0 2.246867 -1.017311 2.054630 8 1 0 0.436174 -1.177959 2.047578 9 6 0 2.449226 0.730357 -0.747663 10 1 0 2.410281 1.125026 -1.793720 11 1 0 3.475704 0.933922 -0.334159 12 6 0 2.356928 -0.853752 -0.786041 13 1 0 2.146068 -1.192727 -1.831985 14 1 0 3.396125 -1.190468 -0.517349 15 1 0 0.679013 -2.147498 -0.146395 16 1 0 0.794143 2.121622 -0.266505 17 6 0 -0.744955 0.647042 -1.290220 18 1 0 -0.244288 1.301593 -2.002991 19 6 0 -0.813307 -0.709672 -1.264338 20 1 0 -0.385538 -1.439386 -1.951182 21 6 0 -1.716888 -1.102048 -0.143491 22 6 0 -1.593829 1.168420 -0.178539 23 8 0 -2.172410 0.071453 0.492332 24 8 0 -2.117812 -2.160629 0.307832 25 8 0 -1.866939 2.276587 0.248921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1529520 0.7266723 0.5952314 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.0778779817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000347 -0.000184 0.000796 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.687648433723E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081749 0.000034179 0.000137286 2 6 0.000150624 0.000015304 -0.000085491 3 6 -0.000218121 0.000249345 -0.000191844 4 6 0.000006501 0.000027300 0.000053087 5 1 0.000030309 -0.000055587 -0.000105489 6 1 0.000233677 0.000104244 0.000176478 7 1 -0.000048566 -0.000070468 0.000099871 8 1 0.000104173 0.000105321 0.000018348 9 6 0.000003529 0.000088063 -0.000034635 10 1 -0.000021153 0.000013845 -0.000034806 11 1 -0.000030065 -0.000008020 0.000028528 12 6 0.000088898 -0.000002227 0.000021780 13 1 0.000042981 0.000062523 0.000074809 14 1 0.000079013 -0.000075581 -0.000037812 15 1 -0.000077477 -0.000082577 -0.000051671 16 1 -0.000152255 -0.000010605 0.000205084 17 6 0.000267959 -0.000157012 -0.000031986 18 1 -0.000191385 -0.000067566 -0.000164514 19 6 -0.000088444 -0.000118432 0.000021594 20 1 0.000157019 -0.000005634 0.000094668 21 6 0.000049593 -0.000013708 0.000045064 22 6 -0.000176072 0.000120872 -0.000048034 23 8 -0.000169003 0.000067995 -0.000135969 24 8 0.000083805 -0.000018956 0.000067798 25 8 -0.000207290 -0.000202616 -0.000122143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267959 RMS 0.000110868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420010 RMS 0.000109854 Search for a saddle point. Step number 84 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 62 63 64 65 66 67 68 69 70 71 74 75 76 77 78 79 80 81 82 83 84 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00474 0.00049 0.00164 0.00214 0.00528 Eigenvalues --- 0.00907 0.01045 0.01505 0.01921 0.02089 Eigenvalues --- 0.02431 0.02795 0.03092 0.03216 0.03438 Eigenvalues --- 0.03669 0.03739 0.03851 0.04057 0.04475 Eigenvalues --- 0.04591 0.04960 0.05050 0.05487 0.05670 Eigenvalues --- 0.06107 0.06402 0.06601 0.06917 0.07335 Eigenvalues --- 0.07545 0.07974 0.08576 0.09320 0.09987 Eigenvalues --- 0.11224 0.12652 0.13038 0.14561 0.16871 Eigenvalues --- 0.17595 0.20805 0.24073 0.26439 0.28773 Eigenvalues --- 0.31147 0.31644 0.31802 0.31966 0.33067 Eigenvalues --- 0.33673 0.34353 0.34978 0.35305 0.35401 Eigenvalues --- 0.35880 0.37728 0.37959 0.38873 0.39519 Eigenvalues --- 0.42599 0.46558 0.47064 0.48673 0.58307 Eigenvalues --- 0.61134 0.73065 1.19240 1.20494 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D49 D41 1 0.54689 0.39465 -0.20604 -0.20072 0.19168 A18 D40 D50 D42 D5 1 -0.17744 0.17332 -0.16932 0.16129 -0.14682 RFO step: Lambda0=2.137976650D-08 Lambda=-1.02261828D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00903254 RMS(Int)= 0.00004861 Iteration 2 RMS(Cart)= 0.00005870 RMS(Int)= 0.00001322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72473 0.00023 0.00000 -0.00026 -0.00026 2.72447 R2 2.99315 0.00005 0.00000 -0.00005 -0.00005 2.99310 R3 2.12558 0.00000 0.00000 -0.00001 -0.00001 2.12556 R4 2.11930 -0.00021 0.00000 -0.00009 -0.00009 2.11921 R5 2.72030 -0.00002 0.00000 0.00035 0.00035 2.72065 R6 2.07046 0.00001 0.00000 0.00011 0.00011 2.07057 R7 5.04596 0.00041 0.00000 0.00005 0.00006 5.04601 R8 2.72222 -0.00004 0.00000 0.00029 0.00029 2.72252 R9 2.72268 -0.00005 0.00000 0.00012 0.00011 2.72280 R10 2.07064 0.00000 0.00000 -0.00010 -0.00010 2.07054 R11 5.10068 -0.00002 0.00000 -0.00722 -0.00722 5.09346 R12 2.12576 0.00000 0.00000 0.00007 0.00007 2.12583 R13 2.11585 0.00003 0.00000 0.00009 0.00009 2.11594 R14 2.11406 0.00000 0.00000 0.00022 0.00022 2.11428 R15 2.12633 0.00000 0.00000 -0.00005 -0.00005 2.12628 R16 2.99949 -0.00012 0.00000 -0.00048 -0.00049 2.99900 R17 2.11562 0.00000 0.00000 -0.00013 -0.00013 2.11548 R18 2.12584 0.00000 0.00000 0.00015 0.00015 2.12599 R19 2.05898 0.00000 0.00000 0.00000 0.00000 2.05897 R20 2.56754 0.00013 0.00000 0.00022 0.00022 2.56776 R21 2.82086 0.00001 0.00000 -0.00013 -0.00013 2.82072 R22 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R23 2.81988 -0.00001 0.00000 0.00003 0.00003 2.81991 R24 2.66504 0.00000 0.00000 -0.00012 -0.00012 2.66491 R25 2.30285 -0.00003 0.00000 0.00007 0.00007 2.30292 R26 2.66455 0.00005 0.00000 0.00006 0.00006 2.66461 R27 2.30310 0.00018 0.00000 -0.00001 -0.00001 2.30309 A1 1.96267 -0.00004 0.00000 -0.00012 -0.00018 1.96249 A2 1.93667 0.00001 0.00000 -0.00028 -0.00027 1.93640 A3 1.94469 0.00014 0.00000 0.00036 0.00038 1.94507 A4 1.81309 0.00007 0.00000 0.00093 0.00094 1.81403 A5 1.91456 -0.00011 0.00000 -0.00087 -0.00084 1.91372 A6 1.88648 -0.00010 0.00000 0.00000 -0.00001 1.88648 A7 2.07938 -0.00016 0.00000 0.00080 0.00078 2.08015 A8 2.08806 0.00024 0.00000 0.00009 0.00010 2.08816 A9 1.85382 0.00023 0.00000 0.00300 0.00299 1.85682 A10 2.11524 -0.00008 0.00000 -0.00096 -0.00095 2.11429 A11 1.74097 -0.00007 0.00000 -0.00376 -0.00375 1.73721 A12 1.08360 -0.00006 0.00000 -0.00145 -0.00145 1.08216 A13 2.08011 -0.00009 0.00000 -0.00061 -0.00063 2.07948 A14 2.09131 0.00012 0.00000 0.00108 0.00109 2.09240 A15 1.91678 0.00020 0.00000 -0.00402 -0.00403 1.91275 A16 2.11024 -0.00003 0.00000 -0.00009 -0.00011 2.11013 A17 1.69176 -0.00010 0.00000 0.00626 0.00627 1.69803 A18 1.05024 0.00000 0.00000 0.00358 0.00360 1.05384 A19 1.95640 0.00002 0.00000 0.00119 0.00113 1.95753 A20 1.82233 0.00002 0.00000 -0.00047 -0.00046 1.82188 A21 1.90132 -0.00001 0.00000 0.00044 0.00046 1.90179 A22 1.93205 -0.00008 0.00000 -0.00024 -0.00023 1.93182 A23 1.95785 0.00004 0.00000 -0.00038 -0.00036 1.95748 A24 1.88788 0.00000 0.00000 -0.00059 -0.00060 1.88728 A25 1.96123 -0.00002 0.00000 -0.00127 -0.00125 1.95998 A26 1.93073 -0.00001 0.00000 0.00057 0.00059 1.93132 A27 1.95739 0.00005 0.00000 0.00059 0.00052 1.95791 A28 1.88763 0.00001 0.00000 -0.00074 -0.00075 1.88688 A29 1.90441 -0.00002 0.00000 0.00073 0.00076 1.90516 A30 1.81573 -0.00002 0.00000 0.00020 0.00022 1.81594 A31 1.95991 0.00004 0.00000 0.00068 0.00061 1.96052 A32 1.95237 0.00000 0.00000 0.00074 0.00076 1.95313 A33 1.93727 -0.00002 0.00000 -0.00150 -0.00148 1.93579 A34 1.91317 -0.00003 0.00000 -0.00069 -0.00067 1.91250 A35 1.81237 0.00000 0.00000 0.00044 0.00046 1.81283 A36 1.88232 0.00001 0.00000 0.00028 0.00027 1.88259 A37 1.38376 0.00009 0.00000 -0.00248 -0.00248 1.38129 A38 1.85476 -0.00028 0.00000 -0.00036 -0.00038 1.85438 A39 1.56218 0.00040 0.00000 0.00371 0.00371 1.56589 A40 2.25939 0.00001 0.00000 0.00008 0.00008 2.25948 A41 2.13966 -0.00003 0.00000 -0.00009 -0.00009 2.13957 A42 1.88176 0.00000 0.00000 -0.00001 -0.00002 1.88174 A43 1.78480 0.00024 0.00000 0.00068 0.00067 1.78547 A44 1.41677 -0.00030 0.00000 -0.00002 -0.00001 1.41676 A45 1.60735 0.00011 0.00000 0.00167 0.00168 1.60902 A46 2.26137 0.00006 0.00000 0.00005 0.00006 2.26143 A47 1.88319 -0.00005 0.00000 -0.00011 -0.00011 1.88308 A48 2.13544 -0.00001 0.00000 -0.00014 -0.00014 2.13530 A49 1.89171 0.00006 0.00000 0.00009 0.00009 1.89180 A50 2.35438 -0.00005 0.00000 -0.00013 -0.00013 2.35425 A51 2.03710 -0.00002 0.00000 0.00003 0.00003 2.03713 A52 1.89225 0.00001 0.00000 0.00005 0.00005 1.89231 A53 2.35495 -0.00008 0.00000 0.00003 0.00003 2.35498 A54 2.03595 0.00007 0.00000 -0.00009 -0.00009 2.03586 A55 1.87582 -0.00002 0.00000 -0.00004 -0.00004 1.87577 D1 -0.72564 -0.00009 0.00000 -0.01060 -0.01059 -0.73623 D2 2.38200 -0.00003 0.00000 -0.01297 -0.01296 2.36904 D3 1.21778 -0.00009 0.00000 -0.01279 -0.01278 1.20500 D4 1.29668 -0.00001 0.00000 -0.00969 -0.00969 1.28698 D5 -1.87886 0.00005 0.00000 -0.01206 -0.01207 -1.89093 D6 -3.04309 -0.00002 0.00000 -0.01188 -0.01189 -3.05497 D7 -2.88346 -0.00003 0.00000 -0.00964 -0.00963 -2.89310 D8 0.22418 0.00003 0.00000 -0.01201 -0.01201 0.21218 D9 -0.94004 -0.00004 0.00000 -0.01183 -0.01182 -0.95187 D10 -0.12269 0.00004 0.00000 0.01852 0.01852 -0.10417 D11 1.96959 -0.00003 0.00000 0.01857 0.01857 1.98816 D12 -2.29994 -0.00001 0.00000 0.01786 0.01786 -2.28208 D13 -2.21811 0.00000 0.00000 0.01834 0.01835 -2.19976 D14 -0.12584 -0.00007 0.00000 0.01840 0.01840 -0.10744 D15 1.88782 -0.00005 0.00000 0.01768 0.01769 1.90551 D16 2.05182 0.00012 0.00000 0.01825 0.01825 2.07007 D17 -2.13909 0.00005 0.00000 0.01830 0.01830 -2.12079 D18 -0.12543 0.00006 0.00000 0.01759 0.01759 -0.10785 D19 3.00729 0.00007 0.00000 -0.00963 -0.00964 2.99765 D20 -1.16424 0.00006 0.00000 -0.01105 -0.01105 -1.17529 D21 0.85430 0.00007 0.00000 -0.01007 -0.01008 0.84421 D22 -0.09981 0.00000 0.00000 -0.00724 -0.00725 -0.10706 D23 2.01184 0.00000 0.00000 -0.00866 -0.00866 2.00318 D24 -2.25280 0.00000 0.00000 -0.00769 -0.00769 -2.26050 D25 1.00282 -0.00010 0.00000 -0.01106 -0.01106 0.99176 D26 3.11447 -0.00010 0.00000 -0.01248 -0.01247 3.10200 D27 -1.15018 -0.00010 0.00000 -0.01151 -0.01150 -1.16168 D28 3.00350 0.00004 0.00000 -0.00207 -0.00206 3.00144 D29 -1.04208 0.00008 0.00000 -0.00253 -0.00251 -1.04460 D30 0.85047 0.00018 0.00000 -0.00145 -0.00143 0.84904 D31 -1.10904 -0.00007 0.00000 -0.00172 -0.00174 -1.11078 D32 1.12857 -0.00004 0.00000 -0.00218 -0.00220 1.12637 D33 3.02112 0.00006 0.00000 -0.00110 -0.00111 3.02001 D34 0.98962 -0.00012 0.00000 -0.00072 -0.00072 0.98890 D35 -3.05595 -0.00008 0.00000 -0.00118 -0.00118 -3.05713 D36 -1.16340 0.00002 0.00000 -0.00010 -0.00010 -1.16349 D37 0.85833 0.00008 0.00000 -0.00879 -0.00880 0.84953 D38 -1.16865 0.00009 0.00000 -0.00879 -0.00879 -1.17744 D39 3.00397 0.00011 0.00000 -0.00761 -0.00762 2.99635 D40 -2.22442 0.00000 0.00000 -0.01600 -0.01601 -2.24043 D41 2.03178 0.00001 0.00000 -0.01600 -0.01600 2.01579 D42 -0.07879 0.00003 0.00000 -0.01482 -0.01482 -0.09361 D43 -1.06815 0.00012 0.00000 -0.01356 -0.01357 -1.08172 D44 -3.09513 0.00013 0.00000 -0.01357 -0.01356 -3.10869 D45 1.07748 0.00015 0.00000 -0.01238 -0.01239 1.06510 D46 -0.72901 -0.00014 0.00000 -0.01183 -0.01183 -0.74083 D47 -2.88875 -0.00014 0.00000 -0.01200 -0.01199 -2.90073 D48 1.29107 -0.00014 0.00000 -0.01182 -0.01182 1.27925 D49 2.35309 -0.00006 0.00000 -0.00450 -0.00451 2.34858 D50 0.19335 -0.00005 0.00000 -0.00467 -0.00467 0.18869 D51 -1.91002 -0.00005 0.00000 -0.00449 -0.00450 -1.91452 D52 1.31884 0.00000 0.00000 -0.01268 -0.01268 1.30616 D53 -0.84090 0.00000 0.00000 -0.01284 -0.01284 -0.85374 D54 -2.94426 0.00000 0.00000 -0.01266 -0.01267 -2.95694 D55 1.05851 -0.00009 0.00000 -0.00100 -0.00102 1.05749 D56 -2.97757 -0.00008 0.00000 -0.00097 -0.00098 -2.97855 D57 -0.84083 -0.00009 0.00000 -0.00137 -0.00139 -0.84222 D58 -1.11384 -0.00001 0.00000 -0.00198 -0.00196 -1.11580 D59 1.13327 0.00000 0.00000 -0.00194 -0.00192 1.13134 D60 -3.01319 -0.00001 0.00000 -0.00235 -0.00233 -3.01552 D61 3.04378 -0.00004 0.00000 0.00264 0.00263 3.04640 D62 -0.99230 -0.00003 0.00000 0.00267 0.00266 -0.98964 D63 1.14443 -0.00004 0.00000 0.00226 0.00225 1.14668 D64 -0.12024 0.00002 0.00000 0.02038 0.02038 -0.09985 D65 2.06121 0.00002 0.00000 0.02132 0.02131 2.08252 D66 -2.21449 0.00002 0.00000 0.02155 0.02156 -2.19293 D67 -2.30483 0.00001 0.00000 0.02106 0.02107 -2.28376 D68 -0.12338 0.00002 0.00000 0.02200 0.02200 -0.10139 D69 1.88410 0.00001 0.00000 0.02224 0.02224 1.90634 D70 1.96693 0.00002 0.00000 0.02150 0.02149 1.98842 D71 -2.13481 0.00003 0.00000 0.02243 0.02242 -2.11239 D72 -0.12732 0.00002 0.00000 0.02267 0.02267 -0.10466 D73 -0.01685 0.00002 0.00000 0.00347 0.00347 -0.01338 D74 -1.56356 0.00020 0.00000 0.00293 0.00293 -1.56063 D75 1.66366 0.00022 0.00000 0.00549 0.00549 1.66915 D76 1.54327 -0.00009 0.00000 -0.00010 -0.00010 1.54317 D77 -0.00344 0.00010 0.00000 -0.00064 -0.00064 -0.00408 D78 -3.05941 0.00011 0.00000 0.00192 0.00192 -3.05749 D79 -1.67211 -0.00032 0.00000 -0.00047 -0.00047 -1.67258 D80 3.06436 -0.00014 0.00000 -0.00101 -0.00101 3.06335 D81 0.00839 -0.00013 0.00000 0.00155 0.00155 0.00994 D82 -1.87615 0.00024 0.00000 -0.00298 -0.00297 -1.87912 D83 1.25573 0.00030 0.00000 -0.00346 -0.00346 1.25227 D84 3.06443 -0.00013 0.00000 -0.00246 -0.00246 3.06197 D85 -0.08687 -0.00007 0.00000 -0.00295 -0.00295 -0.08982 D86 -0.00954 0.00009 0.00000 -0.00213 -0.00213 -0.01167 D87 3.12234 0.00014 0.00000 -0.00261 -0.00262 3.11973 D88 1.80356 0.00042 0.00000 0.00079 0.00078 1.80434 D89 -1.33829 0.00026 0.00000 0.00049 0.00048 -1.33781 D90 -0.00460 0.00013 0.00000 -0.00049 -0.00049 -0.00508 D91 3.13674 -0.00003 0.00000 -0.00079 -0.00078 3.13595 D92 -3.06807 0.00014 0.00000 0.00184 0.00184 -3.06623 D93 0.07327 -0.00002 0.00000 0.00154 0.00154 0.07481 D94 -0.00147 -0.00007 0.00000 -0.00085 -0.00086 -0.00232 D95 3.14033 0.00005 0.00000 -0.00061 -0.00062 3.13971 D96 0.00650 0.00000 0.00000 0.00178 0.00179 0.00829 D97 -3.12740 -0.00005 0.00000 0.00217 0.00217 -3.12523 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.036206 0.001800 NO RMS Displacement 0.009031 0.001200 NO Predicted change in Energy=-5.167839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.644908 -0.800342 -0.712573 2 6 0 1.523790 -1.317657 0.031783 3 6 0 1.574146 1.362635 -0.019334 4 6 0 2.718595 0.781341 -0.673500 5 1 0 3.618058 -1.128296 -0.253661 6 1 0 2.626673 -1.150776 -1.777692 7 1 0 3.659938 1.003173 -0.098903 8 1 0 2.848692 1.165450 -1.717185 9 6 0 1.204518 -0.740720 1.311611 10 1 0 0.235357 -1.122831 1.719646 11 1 0 2.012745 -0.966012 2.061303 12 6 0 1.158670 0.844761 1.259420 13 1 0 0.135146 1.199925 1.541306 14 1 0 1.869829 1.161956 2.071407 15 1 0 1.004175 2.154565 -0.517831 16 1 0 0.909959 -2.116799 -0.398499 17 6 0 -0.667616 -0.621922 -1.326101 18 1 0 -1.094804 -1.280509 -0.570509 19 6 0 -0.663070 0.735568 -1.385544 20 1 0 -1.087906 1.462063 -0.693488 21 6 0 -0.049821 1.135485 -2.685831 22 6 0 -0.044268 -1.136103 -2.581131 23 8 0 0.312016 -0.034195 -3.385560 24 8 0 0.187711 2.197579 -3.234143 25 8 0 0.213322 -2.242003 -3.023815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441730 0.000000 3 C 2.511091 2.681252 0.000000 4 C 1.583881 2.516103 1.440694 0.000000 5 H 1.124800 2.122096 3.230669 2.152211 0.000000 6 H 1.121435 2.125653 3.242973 2.227278 1.818247 7 H 2.158597 3.156969 2.118034 1.124943 2.137490 8 H 2.217005 3.313620 2.132147 1.119707 2.827560 9 C 2.485075 1.439705 2.516375 2.923998 2.902665 10 H 3.438841 2.132346 3.315713 3.939479 3.916202 11 H 2.849818 2.116998 3.153413 3.321237 2.821777 12 C 2.967157 2.513257 1.440842 2.484667 3.497279 13 H 3.921727 3.247340 2.129036 3.428526 4.557763 14 H 3.493122 3.229286 2.121061 2.898238 3.702364 15 H 3.385469 3.553645 1.095682 2.202092 4.204681 16 H 2.200397 1.095700 3.562495 3.427245 2.886506 17 C 3.373583 2.670235 3.266742 3.723098 4.446745 18 H 3.773087 2.687223 3.796485 4.336340 4.725952 19 C 3.708723 3.317665 2.695344 3.456119 4.804498 20 H 4.364945 3.882502 2.747889 3.866941 5.389760 21 C 3.860407 3.984919 3.130348 3.440788 4.949090 22 C 3.291795 3.052718 3.927564 3.866401 4.339333 23 O 3.629632 3.846284 3.856888 3.716449 4.683563 24 O 4.624247 4.980789 3.599213 3.868849 5.631340 25 O 3.651416 3.450858 4.885915 4.576132 4.528391 6 7 8 9 10 6 H 0.000000 7 H 2.919840 0.000000 8 H 2.327629 1.817496 0.000000 9 C 3.425561 3.325627 3.938324 0.000000 10 H 4.236809 4.422077 4.886468 1.118828 0.000000 11 H 3.892163 3.355208 4.418021 1.125178 1.816708 12 C 3.919344 2.850697 3.437906 1.587002 2.221652 13 H 4.769618 3.892705 4.240553 2.227649 2.331747 14 H 4.553802 2.817791 3.913006 2.154090 2.831164 15 H 3.891661 2.924770 2.412269 3.430695 4.042117 16 H 2.404679 4.169695 4.033705 2.214686 2.435077 17 C 3.366892 4.782747 3.963845 3.236745 3.216030 18 H 3.914526 5.295770 4.780036 3.020038 2.653112 19 C 3.812412 4.518346 3.553486 3.597493 3.728676 20 H 4.669104 4.806884 4.078326 3.758708 3.775702 21 C 3.635289 4.524601 3.056232 4.590540 4.958785 22 C 2.789203 4.945614 3.796415 4.107217 4.309878 23 O 3.031440 4.804875 3.264560 4.833130 5.220549 24 O 4.391044 4.828322 3.232224 5.507393 5.963843 25 O 2.927091 5.564659 4.501465 4.693851 4.873752 11 12 13 14 15 11 H 0.000000 12 C 2.156701 0.000000 13 H 2.913256 1.119466 0.000000 14 H 2.132785 1.125026 1.814270 0.000000 15 H 4.172186 2.213159 2.430349 2.904958 0.000000 16 H 2.931053 3.403144 3.919673 4.215687 4.274068 17 C 4.333270 3.488753 3.490785 4.600425 3.340219 18 H 4.084385 3.597716 3.482110 4.662017 4.025943 19 C 4.683600 3.213486 3.069076 4.306727 2.355034 20 H 4.806086 3.040069 2.561031 4.059915 2.210705 21 C 5.586210 4.136421 4.231673 5.130017 2.617185 22 C 5.080593 4.485612 4.741699 5.530909 4.023050 23 O 5.781788 4.802627 5.082160 5.799659 3.673367 24 O 6.432791 4.792180 4.878831 5.661351 2.836691 25 O 5.542968 5.363572 5.717807 6.347617 5.122032 16 17 18 19 20 16 H 0.000000 17 C 2.363016 0.000000 18 H 2.179000 1.089562 0.000000 19 C 3.403626 1.358799 2.217034 0.000000 20 H 4.109348 2.218071 2.745337 1.089598 0.000000 21 C 4.090283 2.306299 3.376922 1.492231 2.270177 22 C 2.576082 1.492663 2.273121 2.305536 3.376810 23 O 3.690163 2.355095 3.384812 2.354441 3.383167 24 O 5.213096 3.510242 4.564744 2.505718 2.936513 25 O 2.719056 2.506581 2.941832 3.509690 4.565493 21 22 23 24 25 21 C 0.000000 22 C 2.274006 0.000000 23 O 1.410212 1.410051 0.000000 24 O 1.218652 3.404948 2.240356 0.000000 25 O 3.404541 1.218744 2.239423 4.444635 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256424 0.793870 1.424219 2 6 0 1.443533 1.311865 0.091832 3 6 0 1.385517 -1.368053 0.153390 4 6 0 1.303666 -0.788647 1.469896 5 1 0 2.098064 1.109647 2.100311 6 1 0 0.294617 1.155519 1.873389 7 1 0 2.228538 -1.023575 2.065645 8 1 0 0.416545 -1.162826 2.041517 9 6 0 2.448384 0.724048 -0.755219 10 1 0 2.397490 1.109207 -1.804427 11 1 0 3.478382 0.935387 -0.354639 12 6 0 2.361314 -0.860411 -0.777280 13 1 0 2.163850 -1.210738 -1.822020 14 1 0 3.398126 -1.191427 -0.492447 15 1 0 0.678287 -2.150405 -0.143711 16 1 0 0.798722 2.120073 -0.270905 17 6 0 -0.743121 0.646932 -1.288952 18 1 0 -0.241341 1.300818 -2.001550 19 6 0 -0.811837 -0.709860 -1.261990 20 1 0 -0.383765 -1.440297 -1.947876 21 6 0 -1.719221 -1.100827 -0.143709 22 6 0 -1.593786 1.169438 -0.179267 23 8 0 -2.176063 0.073313 0.489843 24 8 0 -2.122376 -2.158914 0.306881 25 8 0 -1.865656 2.277912 0.248177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1533658 0.7260268 0.5946442 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.0132251494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001034 0.000225 0.000701 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.688397474119E-02 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068333 0.000021689 0.000119631 2 6 -0.000004806 0.000093886 -0.000134902 3 6 -0.000130597 0.000311920 -0.000064740 4 6 -0.000045625 -0.000015969 -0.000007335 5 1 0.000025673 -0.000052377 -0.000085281 6 1 0.000232148 0.000129916 0.000189418 7 1 -0.000047486 -0.000085831 0.000109030 8 1 0.000068516 0.000143995 0.000007100 9 6 -0.000001800 0.000067527 -0.000054738 10 1 -0.000010650 0.000021668 -0.000015273 11 1 -0.000012489 -0.000007109 0.000007849 12 6 0.000085267 0.000003005 -0.000002270 13 1 0.000033367 0.000049250 0.000041953 14 1 0.000054236 -0.000071239 -0.000019808 15 1 -0.000088450 -0.000163714 -0.000155691 16 1 -0.000055216 -0.000065404 0.000200030 17 6 0.000351633 -0.000128089 0.000012752 18 1 -0.000211451 -0.000043833 -0.000159948 19 6 -0.000130003 -0.000137022 0.000024546 20 1 0.000176319 -0.000022560 0.000116369 21 6 0.000090162 0.000049238 0.000062823 22 6 -0.000183618 0.000108059 -0.000040745 23 8 -0.000124933 0.000073255 -0.000110077 24 8 0.000086992 -0.000057030 0.000088362 25 8 -0.000225522 -0.000223232 -0.000129056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351633 RMS 0.000115010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429981 RMS 0.000106286 Search for a saddle point. Step number 85 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 63 64 65 66 67 68 69 76 77 78 79 80 81 82 83 84 85 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00468 0.00038 0.00166 0.00203 0.00547 Eigenvalues --- 0.00891 0.01045 0.01505 0.01921 0.02090 Eigenvalues --- 0.02419 0.02787 0.03091 0.03213 0.03438 Eigenvalues --- 0.03669 0.03739 0.03851 0.04055 0.04476 Eigenvalues --- 0.04589 0.04957 0.05046 0.05483 0.05668 Eigenvalues --- 0.06104 0.06402 0.06600 0.06918 0.07333 Eigenvalues --- 0.07545 0.07970 0.08572 0.09310 0.09982 Eigenvalues --- 0.11218 0.12651 0.13042 0.14575 0.16868 Eigenvalues --- 0.17590 0.20789 0.24051 0.26431 0.28775 Eigenvalues --- 0.31116 0.31643 0.31797 0.31966 0.33065 Eigenvalues --- 0.33673 0.34320 0.34966 0.35296 0.35402 Eigenvalues --- 0.35872 0.37723 0.37946 0.38862 0.39510 Eigenvalues --- 0.42454 0.46573 0.47031 0.48659 0.57786 Eigenvalues --- 0.60525 0.72489 1.19237 1.20391 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D49 D41 1 0.54806 0.39358 -0.20518 -0.19969 0.19281 A18 D40 D50 D42 D5 1 -0.17692 0.17530 -0.16845 0.16228 -0.14477 RFO step: Lambda0=7.990147894D-08 Lambda=-9.88775728D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00928534 RMS(Int)= 0.00005368 Iteration 2 RMS(Cart)= 0.00006447 RMS(Int)= 0.00001470 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72447 0.00021 0.00000 -0.00035 -0.00035 2.72412 R2 2.99310 0.00003 0.00000 0.00006 0.00006 2.99316 R3 2.12556 0.00000 0.00000 -0.00004 -0.00004 2.12552 R4 2.11921 -0.00022 0.00000 -0.00021 -0.00021 2.11900 R5 2.72065 -0.00004 0.00000 -0.00007 -0.00007 2.72058 R6 2.07057 0.00000 0.00000 0.00012 0.00012 2.07069 R7 5.04601 0.00035 0.00000 0.00048 0.00048 5.04649 R8 2.72252 -0.00010 0.00000 0.00017 0.00017 2.72269 R9 2.72280 -0.00008 0.00000 -0.00028 -0.00028 2.72252 R10 2.07054 0.00000 0.00000 -0.00013 -0.00013 2.07041 R11 5.09346 -0.00012 0.00000 -0.00104 -0.00104 5.09242 R12 2.12583 0.00000 0.00000 0.00006 0.00006 2.12589 R13 2.11594 0.00005 0.00000 -0.00002 -0.00002 2.11592 R14 2.11428 0.00000 0.00000 0.00020 0.00020 2.11447 R15 2.12628 0.00000 0.00000 -0.00009 -0.00009 2.12618 R16 2.99900 -0.00011 0.00000 0.00023 0.00023 2.99923 R17 2.11548 0.00000 0.00000 -0.00020 -0.00020 2.11528 R18 2.12599 0.00000 0.00000 0.00009 0.00009 2.12608 R19 2.05897 0.00000 0.00000 0.00000 0.00000 2.05897 R20 2.56776 0.00009 0.00000 -0.00009 -0.00009 2.56766 R21 2.82072 0.00000 0.00000 -0.00010 -0.00010 2.82063 R22 2.05904 -0.00001 0.00000 -0.00001 -0.00001 2.05904 R23 2.81991 -0.00002 0.00000 0.00006 0.00006 2.81997 R24 2.66491 0.00000 0.00000 -0.00003 -0.00003 2.66488 R25 2.30292 -0.00007 0.00000 0.00003 0.00003 2.30294 R26 2.66461 0.00005 0.00000 0.00011 0.00012 2.66473 R27 2.30309 0.00020 0.00000 -0.00003 -0.00003 2.30307 A1 1.96249 -0.00003 0.00000 -0.00003 -0.00009 1.96241 A2 1.93640 0.00001 0.00000 -0.00011 -0.00010 1.93630 A3 1.94507 0.00014 0.00000 0.00021 0.00023 1.94530 A4 1.81403 0.00006 0.00000 0.00090 0.00092 1.81495 A5 1.91372 -0.00011 0.00000 -0.00119 -0.00117 1.91255 A6 1.88648 -0.00009 0.00000 0.00025 0.00025 1.88672 A7 2.08015 -0.00015 0.00000 0.00129 0.00127 2.08143 A8 2.08816 0.00021 0.00000 -0.00072 -0.00071 2.08745 A9 1.85682 0.00021 0.00000 0.00517 0.00517 1.86199 A10 2.11429 -0.00005 0.00000 -0.00063 -0.00063 2.11366 A11 1.73721 -0.00006 0.00000 -0.00512 -0.00512 1.73209 A12 1.08216 -0.00002 0.00000 -0.00212 -0.00212 1.08004 A13 2.07948 -0.00006 0.00000 -0.00089 -0.00092 2.07856 A14 2.09240 0.00007 0.00000 0.00069 0.00071 2.09311 A15 1.91275 0.00018 0.00000 -0.00319 -0.00318 1.90957 A16 2.11013 -0.00001 0.00000 0.00039 0.00039 2.11052 A17 1.69803 -0.00010 0.00000 0.00496 0.00496 1.70299 A18 1.05384 -0.00002 0.00000 0.00167 0.00167 1.05551 A19 1.95753 0.00002 0.00000 0.00073 0.00067 1.95820 A20 1.82188 0.00001 0.00000 -0.00050 -0.00049 1.82139 A21 1.90179 0.00002 0.00000 0.00071 0.00074 1.90252 A22 1.93182 -0.00008 0.00000 -0.00012 -0.00011 1.93172 A23 1.95748 0.00001 0.00000 -0.00038 -0.00036 1.95712 A24 1.88728 0.00002 0.00000 -0.00048 -0.00048 1.88680 A25 1.95998 -0.00001 0.00000 -0.00119 -0.00117 1.95881 A26 1.93132 -0.00001 0.00000 0.00089 0.00091 1.93223 A27 1.95791 0.00005 0.00000 0.00056 0.00048 1.95839 A28 1.88688 0.00001 0.00000 -0.00061 -0.00062 1.88626 A29 1.90516 -0.00002 0.00000 0.00060 0.00063 1.90579 A30 1.81594 -0.00003 0.00000 -0.00020 -0.00018 1.81576 A31 1.96052 0.00003 0.00000 0.00030 0.00022 1.96074 A32 1.95313 0.00000 0.00000 0.00106 0.00109 1.95422 A33 1.93579 -0.00001 0.00000 -0.00116 -0.00114 1.93465 A34 1.91250 -0.00003 0.00000 -0.00106 -0.00103 1.91147 A35 1.81283 0.00000 0.00000 0.00024 0.00026 1.81309 A36 1.88259 0.00001 0.00000 0.00055 0.00054 1.88313 A37 1.38129 0.00012 0.00000 -0.00053 -0.00053 1.38076 A38 1.85438 -0.00028 0.00000 -0.00153 -0.00154 1.85285 A39 1.56589 0.00037 0.00000 0.00223 0.00224 1.56813 A40 2.25948 0.00000 0.00000 -0.00007 -0.00008 2.25940 A41 2.13957 -0.00003 0.00000 -0.00004 -0.00003 2.13953 A42 1.88174 0.00002 0.00000 0.00011 0.00011 1.88186 A43 1.78547 0.00026 0.00000 0.00147 0.00146 1.78693 A44 1.41676 -0.00029 0.00000 -0.00057 -0.00057 1.41619 A45 1.60902 0.00005 0.00000 -0.00012 -0.00011 1.60891 A46 2.26143 0.00005 0.00000 -0.00004 -0.00004 2.26138 A47 1.88308 -0.00004 0.00000 -0.00007 -0.00007 1.88302 A48 2.13530 -0.00001 0.00000 0.00004 0.00005 2.13534 A49 1.89180 0.00006 0.00000 0.00001 0.00001 1.89181 A50 2.35425 -0.00004 0.00000 -0.00007 -0.00007 2.35418 A51 2.03713 -0.00002 0.00000 0.00006 0.00006 2.03719 A52 1.89231 -0.00001 0.00000 -0.00007 -0.00007 1.89223 A53 2.35498 -0.00008 0.00000 -0.00001 -0.00001 2.35497 A54 2.03586 0.00009 0.00000 0.00008 0.00008 2.03594 A55 1.87577 -0.00002 0.00000 -0.00001 -0.00001 1.87576 D1 -0.73623 -0.00008 0.00000 -0.00962 -0.00961 -0.74584 D2 2.36904 0.00000 0.00000 -0.01166 -0.01166 2.35738 D3 1.20500 -0.00009 0.00000 -0.01171 -0.01171 1.19329 D4 1.28698 -0.00001 0.00000 -0.00858 -0.00858 1.27841 D5 -1.89093 0.00006 0.00000 -0.01063 -0.01063 -1.90156 D6 -3.05497 -0.00003 0.00000 -0.01067 -0.01068 -3.06565 D7 -2.89310 -0.00002 0.00000 -0.00819 -0.00818 -2.90127 D8 0.21218 0.00006 0.00000 -0.01024 -0.01024 0.20194 D9 -0.95187 -0.00003 0.00000 -0.01028 -0.01028 -0.96215 D10 -0.10417 0.00005 0.00000 0.01796 0.01796 -0.08620 D11 1.98816 -0.00002 0.00000 0.01790 0.01789 2.00605 D12 -2.28208 0.00001 0.00000 0.01742 0.01742 -2.26466 D13 -2.19976 0.00001 0.00000 0.01755 0.01756 -2.18220 D14 -0.10744 -0.00006 0.00000 0.01749 0.01749 -0.08995 D15 1.90551 -0.00003 0.00000 0.01701 0.01702 1.92252 D16 2.07007 0.00013 0.00000 0.01733 0.01733 2.08740 D17 -2.12079 0.00005 0.00000 0.01726 0.01725 -2.10354 D18 -0.10785 0.00009 0.00000 0.01678 0.01678 -0.09107 D19 2.99765 0.00006 0.00000 -0.01180 -0.01182 2.98583 D20 -1.17529 0.00006 0.00000 -0.01277 -0.01277 -1.18806 D21 0.84421 0.00006 0.00000 -0.01212 -0.01213 0.83209 D22 -0.10706 -0.00002 0.00000 -0.00972 -0.00973 -0.11679 D23 2.00318 -0.00002 0.00000 -0.01069 -0.01068 1.99250 D24 -2.26050 -0.00003 0.00000 -0.01004 -0.01004 -2.27053 D25 0.99176 -0.00008 0.00000 -0.01518 -0.01518 0.97658 D26 3.10200 -0.00008 0.00000 -0.01614 -0.01613 3.08587 D27 -1.16168 -0.00009 0.00000 -0.01549 -0.01549 -1.17717 D28 3.00144 0.00005 0.00000 -0.00160 -0.00159 2.99985 D29 -1.04460 0.00008 0.00000 -0.00177 -0.00176 -1.04636 D30 0.84904 0.00018 0.00000 -0.00112 -0.00111 0.84794 D31 -1.11078 -0.00007 0.00000 -0.00048 -0.00050 -1.11128 D32 1.12637 -0.00004 0.00000 -0.00065 -0.00068 1.12569 D33 3.02001 0.00007 0.00000 0.00001 -0.00002 3.01999 D34 0.98890 -0.00009 0.00000 0.00170 0.00170 0.99061 D35 -3.05713 -0.00006 0.00000 0.00153 0.00153 -3.05560 D36 -1.16349 0.00004 0.00000 0.00218 0.00219 -1.16131 D37 0.84953 0.00006 0.00000 -0.00759 -0.00760 0.84192 D38 -1.17744 0.00008 0.00000 -0.00734 -0.00735 -1.18479 D39 2.99635 0.00011 0.00000 -0.00639 -0.00641 2.98994 D40 -2.24043 0.00003 0.00000 -0.01165 -0.01166 -2.25209 D41 2.01579 0.00005 0.00000 -0.01140 -0.01140 2.00439 D42 -0.09361 0.00007 0.00000 -0.01045 -0.01046 -0.10407 D43 -1.08172 0.00010 0.00000 -0.01112 -0.01112 -1.09284 D44 -3.10869 0.00012 0.00000 -0.01087 -0.01087 -3.11955 D45 1.06510 0.00015 0.00000 -0.00992 -0.00992 1.05518 D46 -0.74083 -0.00012 0.00000 -0.01405 -0.01405 -0.75488 D47 -2.90073 -0.00010 0.00000 -0.01369 -0.01368 -2.91441 D48 1.27925 -0.00011 0.00000 -0.01431 -0.01432 1.26493 D49 2.34858 -0.00008 0.00000 -0.00994 -0.00994 2.33864 D50 0.18869 -0.00007 0.00000 -0.00958 -0.00958 0.17911 D51 -1.91452 -0.00007 0.00000 -0.01020 -0.01021 -1.92473 D52 1.30616 0.00000 0.00000 -0.01490 -0.01490 1.29126 D53 -0.85374 0.00001 0.00000 -0.01454 -0.01453 -0.86827 D54 -2.95694 0.00001 0.00000 -0.01516 -0.01517 -2.97211 D55 1.05749 -0.00007 0.00000 -0.00160 -0.00161 1.05589 D56 -2.97855 -0.00007 0.00000 -0.00176 -0.00177 -2.98032 D57 -0.84222 -0.00007 0.00000 -0.00167 -0.00168 -0.84390 D58 -1.11580 -0.00002 0.00000 -0.00188 -0.00186 -1.11766 D59 1.13134 -0.00002 0.00000 -0.00205 -0.00203 1.12931 D60 -3.01552 -0.00002 0.00000 -0.00195 -0.00193 -3.01745 D61 3.04640 -0.00007 0.00000 0.00091 0.00091 3.04731 D62 -0.98964 -0.00007 0.00000 0.00075 0.00074 -0.98890 D63 1.14668 -0.00007 0.00000 0.00084 0.00084 1.14752 D64 -0.09985 0.00000 0.00000 0.02280 0.02280 -0.07706 D65 2.08252 0.00000 0.00000 0.02360 0.02359 2.10611 D66 -2.19293 0.00000 0.00000 0.02389 0.02389 -2.16904 D67 -2.28376 0.00000 0.00000 0.02350 0.02350 -2.26026 D68 -0.10139 0.00000 0.00000 0.02430 0.02430 -0.07709 D69 1.90634 0.00000 0.00000 0.02459 0.02460 1.93094 D70 1.98842 0.00001 0.00000 0.02403 0.02402 2.01245 D71 -2.11239 0.00001 0.00000 0.02483 0.02482 -2.08757 D72 -0.10466 0.00001 0.00000 0.02512 0.02512 -0.07954 D73 -0.01338 0.00002 0.00000 0.00307 0.00307 -0.01031 D74 -1.56063 0.00018 0.00000 0.00262 0.00263 -1.55801 D75 1.66915 0.00016 0.00000 0.00344 0.00344 1.67259 D76 1.54317 -0.00005 0.00000 0.00110 0.00109 1.54427 D77 -0.00408 0.00011 0.00000 0.00065 0.00065 -0.00343 D78 -3.05749 0.00009 0.00000 0.00147 0.00146 -3.05602 D79 -1.67258 -0.00029 0.00000 0.00112 0.00111 -1.67147 D80 3.06335 -0.00013 0.00000 0.00067 0.00067 3.06402 D81 0.00994 -0.00015 0.00000 0.00148 0.00148 0.01143 D82 -1.87912 0.00029 0.00000 -0.00120 -0.00119 -1.88031 D83 1.25227 0.00032 0.00000 -0.00144 -0.00143 1.25084 D84 3.06197 -0.00010 0.00000 -0.00204 -0.00204 3.05994 D85 -0.08982 -0.00007 0.00000 -0.00228 -0.00228 -0.09210 D86 -0.01167 0.00011 0.00000 -0.00205 -0.00205 -0.01372 D87 3.11973 0.00015 0.00000 -0.00229 -0.00229 3.11743 D88 1.80434 0.00043 0.00000 0.00106 0.00105 1.80539 D89 -1.33781 0.00028 0.00000 0.00069 0.00068 -1.33713 D90 -0.00508 0.00014 0.00000 -0.00045 -0.00045 -0.00553 D91 3.13595 -0.00001 0.00000 -0.00082 -0.00082 3.13514 D92 -3.06623 0.00012 0.00000 0.00030 0.00030 -3.06593 D93 0.07481 -0.00004 0.00000 -0.00007 -0.00007 0.07474 D94 -0.00232 -0.00007 0.00000 -0.00084 -0.00085 -0.00317 D95 3.13971 0.00005 0.00000 -0.00055 -0.00055 3.13916 D96 0.00829 -0.00002 0.00000 0.00173 0.00174 0.01002 D97 -3.12523 -0.00005 0.00000 0.00192 0.00193 -3.12330 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.039839 0.001800 NO RMS Displacement 0.009285 0.001200 NO Predicted change in Energy=-4.972238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.650159 -0.800920 -0.705590 2 6 0 1.524615 -1.317367 0.032298 3 6 0 1.573707 1.362559 -0.020369 4 6 0 2.715559 0.781423 -0.679393 5 1 0 3.620364 -1.120980 -0.235074 6 1 0 2.643347 -1.159221 -1.768108 7 1 0 3.660487 1.012258 -0.114245 8 1 0 2.835490 1.158824 -1.726723 9 6 0 1.196014 -0.740176 1.309608 10 1 0 0.218151 -1.114361 1.704294 11 1 0 1.992043 -0.975451 2.069146 12 6 0 1.166703 0.845948 1.261452 13 1 0 0.150190 1.210349 1.556203 14 1 0 1.890911 1.153852 2.065505 15 1 0 1.001881 2.155329 -0.515243 16 1 0 0.912735 -2.115723 -0.402364 17 6 0 -0.666744 -0.624805 -1.327784 18 1 0 -1.092882 -1.285689 -0.573610 19 6 0 -0.663757 0.732784 -1.383839 20 1 0 -1.088654 1.457043 -0.689484 21 6 0 -0.053382 1.136518 -2.684335 22 6 0 -0.043386 -1.135288 -2.584255 23 8 0 0.308881 -0.031039 -3.387349 24 8 0 0.181340 2.200232 -3.230743 25 8 0 0.216993 -2.239763 -3.028823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441543 0.000000 3 C 2.511756 2.680893 0.000000 4 C 1.583911 2.515904 1.440783 0.000000 5 H 1.124776 2.121844 3.225348 2.152959 0.000000 6 H 1.121326 2.125567 3.249323 2.226346 1.818301 7 H 2.158256 3.163950 2.118059 1.124974 2.137035 8 H 2.217580 3.308183 2.131960 1.119695 2.835234 9 C 2.485810 1.439670 2.516542 2.929233 2.899747 10 H 3.438088 2.131579 3.308644 3.938656 3.916152 11 H 2.857050 2.117580 3.163442 3.341339 2.825250 12 C 2.963455 2.513733 1.440695 2.483947 3.482649 13 H 3.925654 3.255869 2.129588 3.429721 4.548173 14 H 3.475135 3.221030 2.120153 2.890193 3.668588 15 H 3.390053 3.554247 1.095614 2.202556 4.203469 16 H 2.199839 1.095764 3.561074 3.423503 2.889421 17 C 3.379346 2.670490 3.267808 3.719927 4.451909 18 H 3.776609 2.686898 3.798683 4.334555 4.728258 19 C 3.714069 3.316253 2.694794 3.452301 4.807265 20 H 4.367765 3.879110 2.746781 3.863754 5.387721 21 C 3.870172 3.986442 3.129733 3.436992 4.958990 22 C 3.300964 3.055835 3.927816 3.861872 4.352231 23 O 3.642270 3.850537 3.857260 3.712845 4.700078 24 O 4.634478 4.982502 3.598178 3.865834 5.641930 25 O 3.658958 3.454150 4.885508 4.570581 4.543087 6 7 8 9 10 6 H 0.000000 7 H 2.912930 0.000000 8 H 2.326363 1.817192 0.000000 9 C 3.426764 3.342456 3.938705 0.000000 10 H 4.235701 4.436133 4.877471 1.118931 0.000000 11 H 3.896472 3.391443 4.435669 1.125129 1.816345 12 C 3.921660 2.852921 3.436849 1.587126 2.222313 13 H 4.783486 3.892534 4.241592 2.226905 2.330414 14 H 4.540161 2.811184 3.908101 2.154439 2.841372 15 H 3.905166 2.921574 2.413054 3.428078 4.028828 16 H 2.403158 4.173418 4.021638 2.214323 2.433759 17 C 3.381743 4.783051 3.950459 3.230947 3.196279 18 H 3.924567 5.299632 4.768378 3.013825 2.633819 19 C 3.829397 4.515425 3.541725 3.589292 3.704898 20 H 4.683599 4.804484 4.069853 3.747512 3.748337 21 C 3.658174 4.518144 3.043534 4.586344 4.939661 22 C 2.808059 4.942831 3.779714 4.105410 4.296567 23 O 3.056872 4.799473 3.249186 4.832317 5.206404 24 O 4.414375 4.819575 3.223526 5.503667 5.944953 25 O 2.940096 5.561300 4.483568 4.693531 4.865072 11 12 13 14 15 11 H 0.000000 12 C 2.156629 0.000000 13 H 2.904007 1.119360 0.000000 14 H 2.131706 1.125071 1.814578 0.000000 15 H 4.178668 2.213208 2.430896 2.907506 0.000000 16 H 2.928052 3.406505 3.934491 4.211571 4.273473 17 C 4.327960 3.496968 3.514620 4.606478 3.342705 18 H 4.073963 3.607916 3.508780 4.671115 4.028901 19 C 4.679150 3.218844 3.087786 4.312958 2.356362 20 H 4.797682 3.044047 2.576568 4.069361 2.210949 21 C 5.589254 4.140323 4.246063 5.132403 2.618494 22 C 5.081600 4.492112 4.762654 5.531902 4.025115 23 O 5.787771 4.807943 5.099503 5.800035 3.675519 24 O 6.438356 4.794251 4.888322 5.662843 2.837118 25 O 5.544238 5.369360 5.738484 6.345929 5.123569 16 17 18 19 20 16 H 0.000000 17 C 2.360930 0.000000 18 H 2.177334 1.089560 0.000000 19 C 3.400384 1.358749 2.216947 0.000000 20 H 4.105198 2.218001 2.745182 1.089595 0.000000 21 C 4.088746 2.306231 3.376805 1.492263 2.270232 22 C 2.576056 1.492610 2.273050 2.305548 3.376821 23 O 3.690621 2.355039 3.384703 2.354464 3.383189 24 O 5.211730 3.510176 4.564608 2.505723 2.936530 25 O 2.719877 2.506514 2.941786 3.509662 4.565479 21 22 23 24 25 21 C 0.000000 22 C 2.274031 0.000000 23 O 1.410196 1.410113 0.000000 24 O 1.218665 3.405018 2.240394 0.000000 25 O 3.404563 1.218730 2.239519 4.444727 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266377 0.797253 1.423992 2 6 0 1.445191 1.311842 0.089350 3 6 0 1.384604 -1.367545 0.155690 4 6 0 1.298042 -0.785647 1.470893 5 1 0 2.117479 1.106127 2.091332 6 1 0 0.312311 1.167781 1.882076 7 1 0 2.216102 -1.028560 2.073990 8 1 0 0.403481 -1.151685 2.036130 9 6 0 2.443136 0.721960 -0.764345 10 1 0 2.375904 1.097370 -1.816274 11 1 0 3.477042 0.943764 -0.379956 12 6 0 2.366507 -0.863304 -0.770166 13 1 0 2.182954 -1.225041 -1.813441 14 1 0 3.402063 -1.184719 -0.469997 15 1 0 0.679472 -2.151171 -0.142789 16 1 0 0.797301 2.118754 -0.270969 17 6 0 -0.744226 0.647961 -1.288050 18 1 0 -0.243426 1.302643 -2.000603 19 6 0 -0.810897 -0.708888 -1.261298 20 1 0 -0.381274 -1.438553 -1.947031 21 6 0 -1.719316 -1.101252 -0.144304 22 6 0 -1.595551 1.169154 -0.178326 23 8 0 -2.178351 0.072144 0.489006 24 8 0 -2.122043 -2.159986 0.305182 25 8 0 -1.867432 2.277105 0.250426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1532296 0.7255192 0.5942833 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.9522543302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000479 -0.000132 -0.000021 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.689128297216E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077401 0.000039997 0.000102630 2 6 -0.000066708 0.000028613 -0.000201459 3 6 -0.000020429 0.000355933 0.000027490 4 6 -0.000052757 -0.000014377 -0.000016336 5 1 0.000023069 -0.000033637 -0.000066800 6 1 0.000257506 0.000110910 0.000167706 7 1 -0.000043312 -0.000097828 0.000107218 8 1 0.000045457 0.000155427 -0.000036485 9 6 -0.000001718 0.000091582 -0.000014324 10 1 0.000001672 0.000008580 0.000014005 11 1 0.000009729 0.000008161 -0.000008001 12 6 0.000033631 -0.000000825 0.000027163 13 1 0.000022391 0.000043257 0.000016669 14 1 0.000029527 -0.000062562 -0.000004317 15 1 -0.000124365 -0.000216377 -0.000222102 16 1 -0.000031782 -0.000103339 0.000219593 17 6 0.000387778 -0.000148350 0.000071784 18 1 -0.000208734 -0.000050386 -0.000144225 19 6 -0.000185939 -0.000055397 -0.000010432 20 1 0.000182167 -0.000018254 0.000116673 21 6 0.000108591 0.000065629 0.000071054 22 6 -0.000217702 0.000143021 -0.000100077 23 8 -0.000083777 0.000057288 -0.000072329 24 8 0.000094082 -0.000085101 0.000099342 25 8 -0.000235778 -0.000221964 -0.000144441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387778 RMS 0.000123502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000436779 RMS 0.000108404 Search for a saddle point. Step number 86 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 65 66 67 78 79 80 81 82 83 84 85 86 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00462 0.00031 0.00167 0.00204 0.00556 Eigenvalues --- 0.00875 0.01043 0.01504 0.01921 0.02089 Eigenvalues --- 0.02415 0.02786 0.03091 0.03210 0.03437 Eigenvalues --- 0.03669 0.03739 0.03851 0.04053 0.04476 Eigenvalues --- 0.04587 0.04957 0.05044 0.05482 0.05668 Eigenvalues --- 0.06102 0.06402 0.06600 0.06918 0.07330 Eigenvalues --- 0.07546 0.07965 0.08571 0.09306 0.09979 Eigenvalues --- 0.11217 0.12649 0.13044 0.14586 0.16866 Eigenvalues --- 0.17585 0.20788 0.24014 0.26424 0.28777 Eigenvalues --- 0.31098 0.31643 0.31793 0.31966 0.33065 Eigenvalues --- 0.33674 0.34303 0.34959 0.35290 0.35402 Eigenvalues --- 0.35868 0.37717 0.37929 0.38853 0.39507 Eigenvalues --- 0.42354 0.46585 0.47012 0.48663 0.57322 Eigenvalues --- 0.60269 0.72201 1.19233 1.20328 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D49 D41 1 0.55236 0.38813 -0.20946 -0.20380 0.19538 D40 A18 D50 D42 D5 1 0.17854 -0.17824 -0.17238 0.16502 -0.14229 RFO step: Lambda0=9.653413485D-12 Lambda=-1.01879911D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00997727 RMS(Int)= 0.00005827 Iteration 2 RMS(Cart)= 0.00007074 RMS(Int)= 0.00001531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72412 0.00026 0.00000 -0.00020 -0.00020 2.72392 R2 2.99316 0.00004 0.00000 -0.00009 -0.00009 2.99307 R3 2.12552 0.00000 0.00000 0.00001 0.00001 2.12553 R4 2.11900 -0.00020 0.00000 -0.00006 -0.00006 2.11894 R5 2.72058 0.00002 0.00000 0.00033 0.00033 2.72091 R6 2.07069 0.00001 0.00000 0.00012 0.00012 2.07081 R7 5.04649 0.00036 0.00000 -0.00189 -0.00189 5.04461 R8 2.72269 -0.00009 0.00000 0.00036 0.00036 2.72305 R9 2.72252 -0.00004 0.00000 -0.00007 -0.00007 2.72245 R10 2.07041 0.00001 0.00000 -0.00011 -0.00011 2.07030 R11 5.09242 -0.00015 0.00000 -0.00412 -0.00412 5.08830 R12 2.12589 0.00000 0.00000 0.00008 0.00008 2.12597 R13 2.11592 0.00009 0.00000 0.00002 0.00002 2.11594 R14 2.11447 0.00000 0.00000 0.00024 0.00024 2.11471 R15 2.12618 0.00000 0.00000 -0.00007 -0.00007 2.12612 R16 2.99923 -0.00009 0.00000 -0.00014 -0.00014 2.99909 R17 2.11528 0.00000 0.00000 -0.00023 -0.00023 2.11506 R18 2.12608 0.00000 0.00000 0.00013 0.00013 2.12620 R19 2.05897 0.00001 0.00000 0.00001 0.00001 2.05898 R20 2.56766 0.00013 0.00000 0.00026 0.00026 2.56792 R21 2.82063 0.00003 0.00000 -0.00002 -0.00002 2.82061 R22 2.05904 -0.00001 0.00000 0.00000 0.00000 2.05904 R23 2.81997 -0.00003 0.00000 -0.00011 -0.00011 2.81986 R24 2.66488 0.00000 0.00000 -0.00008 -0.00008 2.66480 R25 2.30294 -0.00010 0.00000 0.00004 0.00004 2.30299 R26 2.66473 0.00003 0.00000 0.00001 0.00001 2.66474 R27 2.30307 0.00020 0.00000 -0.00001 -0.00001 2.30305 A1 1.96241 -0.00004 0.00000 -0.00008 -0.00015 1.96226 A2 1.93630 0.00002 0.00000 -0.00032 -0.00030 1.93600 A3 1.94530 0.00014 0.00000 0.00040 0.00042 1.94572 A4 1.81495 0.00005 0.00000 0.00079 0.00081 1.81576 A5 1.91255 -0.00010 0.00000 -0.00074 -0.00072 1.91183 A6 1.88672 -0.00009 0.00000 -0.00005 -0.00006 1.88666 A7 2.08143 -0.00016 0.00000 0.00111 0.00109 2.08252 A8 2.08745 0.00021 0.00000 -0.00038 -0.00037 2.08708 A9 1.86199 0.00019 0.00000 0.00566 0.00566 1.86765 A10 2.11366 -0.00005 0.00000 -0.00077 -0.00076 2.11290 A11 1.73209 -0.00007 0.00000 -0.00630 -0.00630 1.72578 A12 1.08004 0.00001 0.00000 -0.00049 -0.00048 1.07955 A13 2.07856 -0.00004 0.00000 -0.00115 -0.00118 2.07738 A14 2.09311 0.00005 0.00000 0.00090 0.00091 2.09402 A15 1.90957 0.00017 0.00000 -0.00176 -0.00175 1.90781 A16 2.11052 -0.00001 0.00000 0.00043 0.00044 2.11096 A17 1.70299 -0.00011 0.00000 0.00371 0.00371 1.70670 A18 1.05551 -0.00005 0.00000 0.00179 0.00180 1.05731 A19 1.95820 0.00003 0.00000 0.00077 0.00071 1.95892 A20 1.82139 0.00000 0.00000 -0.00051 -0.00050 1.82089 A21 1.90252 0.00001 0.00000 0.00057 0.00060 1.90312 A22 1.93172 -0.00008 0.00000 -0.00036 -0.00034 1.93137 A23 1.95712 0.00001 0.00000 0.00000 0.00001 1.95713 A24 1.88680 0.00003 0.00000 -0.00054 -0.00055 1.88624 A25 1.95881 -0.00002 0.00000 -0.00141 -0.00138 1.95743 A26 1.93223 0.00000 0.00000 0.00083 0.00085 1.93308 A27 1.95839 0.00006 0.00000 0.00077 0.00068 1.95907 A28 1.88626 0.00001 0.00000 -0.00069 -0.00070 1.88556 A29 1.90579 -0.00001 0.00000 0.00079 0.00082 1.90662 A30 1.81576 -0.00003 0.00000 -0.00024 -0.00022 1.81555 A31 1.96074 0.00002 0.00000 0.00005 -0.00003 1.96071 A32 1.95422 0.00001 0.00000 0.00124 0.00127 1.95549 A33 1.93465 -0.00001 0.00000 -0.00141 -0.00139 1.93325 A34 1.91147 -0.00002 0.00000 -0.00077 -0.00074 1.91073 A35 1.81309 0.00000 0.00000 0.00032 0.00034 1.81343 A36 1.88313 0.00001 0.00000 0.00051 0.00049 1.88362 A37 1.38076 0.00013 0.00000 -0.00157 -0.00156 1.37920 A38 1.85285 -0.00028 0.00000 -0.00115 -0.00117 1.85168 A39 1.56813 0.00037 0.00000 0.00466 0.00467 1.57280 A40 2.25940 0.00000 0.00000 0.00018 0.00017 2.25957 A41 2.13953 -0.00002 0.00000 -0.00008 -0.00008 2.13945 A42 1.88186 0.00000 0.00000 -0.00020 -0.00020 1.88166 A43 1.78693 0.00026 0.00000 0.00138 0.00136 1.78829 A44 1.41619 -0.00029 0.00000 -0.00055 -0.00055 1.41564 A45 1.60891 0.00003 0.00000 0.00020 0.00021 1.60912 A46 2.26138 0.00006 0.00000 -0.00005 -0.00005 2.26133 A47 1.88302 -0.00005 0.00000 0.00006 0.00007 1.88308 A48 2.13534 -0.00001 0.00000 -0.00010 -0.00010 2.13524 A49 1.89181 0.00006 0.00000 0.00004 0.00004 1.89185 A50 2.35418 -0.00003 0.00000 -0.00012 -0.00012 2.35406 A51 2.03719 -0.00003 0.00000 0.00008 0.00008 2.03727 A52 1.89223 0.00000 0.00000 0.00012 0.00012 1.89235 A53 2.35497 -0.00007 0.00000 -0.00010 -0.00010 2.35487 A54 2.03594 0.00007 0.00000 -0.00002 -0.00002 2.03592 A55 1.87576 -0.00001 0.00000 -0.00004 -0.00004 1.87572 D1 -0.74584 -0.00007 0.00000 -0.00918 -0.00916 -0.75500 D2 2.35738 0.00002 0.00000 -0.01034 -0.01034 2.34704 D3 1.19329 -0.00011 0.00000 -0.01251 -0.01251 1.18078 D4 1.27841 -0.00002 0.00000 -0.00844 -0.00844 1.26997 D5 -1.90156 0.00007 0.00000 -0.00960 -0.00961 -1.91117 D6 -3.06565 -0.00006 0.00000 -0.01177 -0.01178 -3.07743 D7 -2.90127 -0.00002 0.00000 -0.00844 -0.00843 -2.90970 D8 0.20194 0.00006 0.00000 -0.00961 -0.00960 0.19234 D9 -0.96215 -0.00006 0.00000 -0.01178 -0.01177 -0.97392 D10 -0.08620 0.00006 0.00000 0.01794 0.01794 -0.06826 D11 2.00605 -0.00002 0.00000 0.01761 0.01760 2.02365 D12 -2.26466 0.00002 0.00000 0.01698 0.01698 -2.24768 D13 -2.18220 0.00002 0.00000 0.01787 0.01788 -2.16432 D14 -0.08995 -0.00005 0.00000 0.01754 0.01754 -0.07242 D15 1.92252 -0.00002 0.00000 0.01691 0.01692 1.93944 D16 2.08740 0.00014 0.00000 0.01785 0.01785 2.10524 D17 -2.10354 0.00007 0.00000 0.01752 0.01751 -2.08603 D18 -0.09107 0.00010 0.00000 0.01689 0.01689 -0.07418 D19 2.98583 0.00006 0.00000 -0.01223 -0.01225 2.97359 D20 -1.18806 0.00006 0.00000 -0.01349 -0.01349 -1.20155 D21 0.83209 0.00005 0.00000 -0.01279 -0.01280 0.81929 D22 -0.11679 -0.00003 0.00000 -0.01106 -0.01107 -0.12785 D23 1.99250 -0.00003 0.00000 -0.01232 -0.01231 1.98019 D24 -2.27053 -0.00004 0.00000 -0.01162 -0.01162 -2.28215 D25 0.97658 -0.00005 0.00000 -0.01529 -0.01530 0.96128 D26 3.08587 -0.00005 0.00000 -0.01655 -0.01654 3.06933 D27 -1.17717 -0.00006 0.00000 -0.01585 -0.01585 -1.19302 D28 2.99985 0.00006 0.00000 -0.00280 -0.00278 2.99707 D29 -1.04636 0.00009 0.00000 -0.00293 -0.00292 -1.04928 D30 0.84794 0.00018 0.00000 -0.00183 -0.00182 0.84612 D31 -1.11128 -0.00008 0.00000 -0.00227 -0.00230 -1.11358 D32 1.12569 -0.00004 0.00000 -0.00241 -0.00244 1.12326 D33 3.01999 0.00004 0.00000 -0.00131 -0.00133 3.01866 D34 0.99061 -0.00010 0.00000 0.00022 0.00022 0.99082 D35 -3.05560 -0.00006 0.00000 0.00008 0.00008 -3.05552 D36 -1.16131 0.00003 0.00000 0.00118 0.00118 -1.16012 D37 0.84192 0.00005 0.00000 -0.00748 -0.00750 0.83443 D38 -1.18479 0.00008 0.00000 -0.00709 -0.00710 -1.19189 D39 2.98994 0.00009 0.00000 -0.00615 -0.00616 2.98378 D40 -2.25209 0.00005 0.00000 -0.01166 -0.01167 -2.26376 D41 2.00439 0.00008 0.00000 -0.01128 -0.01127 1.99312 D42 -0.10407 0.00010 0.00000 -0.01033 -0.01034 -0.11441 D43 -1.09284 0.00008 0.00000 -0.01029 -0.01029 -1.10314 D44 -3.11955 0.00011 0.00000 -0.00991 -0.00990 -3.12945 D45 1.05518 0.00013 0.00000 -0.00896 -0.00896 1.04621 D46 -0.75488 -0.00009 0.00000 -0.01445 -0.01444 -0.76932 D47 -2.91441 -0.00009 0.00000 -0.01442 -0.01440 -2.92881 D48 1.26493 -0.00009 0.00000 -0.01493 -0.01493 1.25001 D49 2.33864 -0.00009 0.00000 -0.01021 -0.01021 2.32843 D50 0.17911 -0.00009 0.00000 -0.01018 -0.01017 0.16894 D51 -1.92473 -0.00009 0.00000 -0.01069 -0.01070 -1.93543 D52 1.29126 0.00003 0.00000 -0.01453 -0.01453 1.27673 D53 -0.86827 0.00003 0.00000 -0.01450 -0.01449 -0.88276 D54 -2.97211 0.00003 0.00000 -0.01501 -0.01502 -2.98713 D55 1.05589 -0.00006 0.00000 -0.00407 -0.00407 1.05182 D56 -2.98032 -0.00005 0.00000 -0.00423 -0.00424 -2.98456 D57 -0.84390 -0.00005 0.00000 -0.00434 -0.00435 -0.84825 D58 -1.11766 -0.00003 0.00000 -0.00397 -0.00395 -1.12161 D59 1.12931 -0.00002 0.00000 -0.00414 -0.00412 1.12520 D60 -3.01745 -0.00002 0.00000 -0.00424 -0.00422 -3.02167 D61 3.04731 -0.00009 0.00000 -0.00197 -0.00197 3.04534 D62 -0.98890 -0.00008 0.00000 -0.00214 -0.00214 -0.99104 D63 1.14752 -0.00008 0.00000 -0.00225 -0.00225 1.14528 D64 -0.07706 -0.00002 0.00000 0.02344 0.02344 -0.05362 D65 2.10611 -0.00001 0.00000 0.02451 0.02451 2.13062 D66 -2.16904 -0.00001 0.00000 0.02491 0.02492 -2.14412 D67 -2.26026 -0.00002 0.00000 0.02413 0.02414 -2.23612 D68 -0.07709 -0.00002 0.00000 0.02520 0.02520 -0.05189 D69 1.93094 -0.00002 0.00000 0.02560 0.02562 1.95656 D70 2.01245 -0.00001 0.00000 0.02469 0.02468 2.03713 D71 -2.08757 -0.00001 0.00000 0.02576 0.02575 -2.06182 D72 -0.07954 -0.00001 0.00000 0.02616 0.02616 -0.05337 D73 -0.01031 0.00002 0.00000 0.00474 0.00474 -0.00557 D74 -1.55801 0.00018 0.00000 0.00434 0.00435 -1.55366 D75 1.67259 0.00013 0.00000 0.00545 0.00545 1.67804 D76 1.54427 -0.00004 0.00000 0.00177 0.00176 1.54603 D77 -0.00343 0.00012 0.00000 0.00137 0.00137 -0.00206 D78 -3.05602 0.00007 0.00000 0.00248 0.00248 -3.05355 D79 -1.67147 -0.00029 0.00000 0.00008 0.00008 -1.67139 D80 3.06402 -0.00013 0.00000 -0.00031 -0.00031 3.06371 D81 0.01143 -0.00018 0.00000 0.00080 0.00080 0.01222 D82 -1.88031 0.00032 0.00000 -0.00153 -0.00151 -1.88183 D83 1.25084 0.00033 0.00000 -0.00160 -0.00159 1.24925 D84 3.05994 -0.00008 0.00000 -0.00272 -0.00272 3.05722 D85 -0.09210 -0.00007 0.00000 -0.00280 -0.00280 -0.09490 D86 -0.01372 0.00015 0.00000 -0.00119 -0.00120 -0.01492 D87 3.11743 0.00016 0.00000 -0.00127 -0.00128 3.11615 D88 1.80539 0.00044 0.00000 0.00138 0.00137 1.80676 D89 -1.33713 0.00028 0.00000 0.00102 0.00101 -1.33612 D90 -0.00553 0.00016 0.00000 -0.00015 -0.00015 -0.00568 D91 3.13514 0.00001 0.00000 -0.00052 -0.00051 3.13462 D92 -3.06593 0.00011 0.00000 0.00086 0.00086 -3.06507 D93 0.07474 -0.00004 0.00000 0.00049 0.00049 0.07523 D94 -0.00317 -0.00006 0.00000 -0.00060 -0.00060 -0.00378 D95 3.13916 0.00006 0.00000 -0.00031 -0.00031 3.13884 D96 0.01002 -0.00004 0.00000 0.00108 0.00108 0.01110 D97 -3.12330 -0.00005 0.00000 0.00114 0.00115 -3.12215 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.043145 0.001800 NO RMS Displacement 0.009977 0.001200 NO Predicted change in Energy=-5.167502D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.656403 -0.802220 -0.697586 2 6 0 1.525839 -1.317504 0.033197 3 6 0 1.573568 1.362198 -0.022850 4 6 0 2.713421 0.780570 -0.685309 5 1 0 3.623035 -1.113763 -0.214164 6 1 0 2.662543 -1.169508 -1.757001 7 1 0 3.661188 1.020740 -0.128787 8 1 0 2.824565 1.150258 -1.736367 9 6 0 1.186572 -0.738672 1.307168 10 1 0 0.199759 -1.104512 1.687497 11 1 0 1.969212 -0.983470 2.077482 12 6 0 1.174211 0.847693 1.262177 13 1 0 0.165063 1.221879 1.569263 14 1 0 1.911221 1.146453 2.058101 15 1 0 1.000274 2.155497 -0.515042 16 1 0 0.916951 -2.116292 -0.405014 17 6 0 -0.664191 -0.628440 -1.328839 18 1 0 -1.088213 -1.292735 -0.576465 19 6 0 -0.663949 0.729461 -1.380540 20 1 0 -1.088614 1.450622 -0.682828 21 6 0 -0.058883 1.138599 -2.681760 22 6 0 -0.043181 -1.133407 -2.588686 23 8 0 0.303350 -0.025887 -3.389779 24 8 0 0.171462 2.204623 -3.225574 25 8 0 0.219158 -2.235846 -3.037118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441436 0.000000 3 C 2.512470 2.680713 0.000000 4 C 1.583864 2.515654 1.440974 0.000000 5 H 1.124781 2.121539 3.219829 2.153572 0.000000 6 H 1.121294 2.125749 3.256175 2.225739 1.818241 7 H 2.157848 3.170700 2.118012 1.125016 2.136550 8 H 2.217998 3.302710 2.132147 1.119708 2.842613 9 C 2.486660 1.439844 2.516420 2.934165 2.896808 10 H 3.437310 2.130860 3.301105 3.937288 3.916021 11 H 2.864626 2.118315 3.173340 3.361353 2.829089 12 C 2.959692 2.514381 1.440659 2.483218 3.467511 13 H 3.929676 3.264916 2.130352 3.431031 4.537995 14 H 3.456361 3.212451 2.119177 2.881613 3.633465 15 H 3.394728 3.555070 1.095556 2.203245 4.202079 16 H 2.199563 1.095826 3.560490 3.420187 2.892124 17 C 3.384528 2.669491 3.267386 3.715872 4.456270 18 H 3.778548 2.684319 3.800031 4.331612 4.728547 19 C 3.719840 3.314195 2.692612 3.448563 4.810004 20 H 4.370432 3.874349 2.744194 3.860628 5.384734 21 C 3.882848 3.989333 3.128049 3.435065 4.971789 22 C 3.312658 3.061043 3.927523 3.858109 4.368053 23 O 3.658888 3.857398 3.856999 3.711196 4.721050 24 O 4.648308 4.985911 3.596251 3.865544 5.656291 25 O 3.669994 3.460866 4.885300 4.566302 4.562293 6 7 8 9 10 6 H 0.000000 7 H 2.906125 0.000000 8 H 2.325509 1.816873 0.000000 9 C 3.428300 3.358753 3.938805 0.000000 10 H 4.234867 4.449390 4.867899 1.119057 0.000000 11 H 3.901100 3.427428 4.453073 1.125094 1.815958 12 C 3.924241 2.854782 3.436056 1.587051 2.222962 13 H 4.797933 3.891879 4.243261 2.226193 2.329652 14 H 4.525833 2.803688 3.902844 2.154696 2.851893 15 H 3.919344 2.918447 2.414576 3.425109 4.014930 16 H 2.402366 4.177094 4.010218 2.214068 2.432420 17 C 3.397533 4.782136 3.937165 3.222733 3.173538 18 H 3.934084 5.301830 4.756409 3.004946 2.611480 19 C 3.848811 4.512044 3.531772 3.578213 3.677268 20 H 4.700011 4.801290 4.063636 3.732233 3.715785 21 C 3.686284 4.513368 3.034498 4.581140 4.918216 22 C 2.830891 4.941033 3.763714 4.104362 4.283176 23 O 3.088628 4.796308 3.236297 4.832127 5.191618 24 O 4.443753 4.813508 3.219997 5.499016 5.923635 25 O 2.957347 5.559794 4.466072 4.695768 4.858218 11 12 13 14 15 11 H 0.000000 12 C 2.156364 0.000000 13 H 2.894270 1.119239 0.000000 14 H 2.130800 1.125138 1.814860 0.000000 15 H 4.184870 2.213394 2.431779 2.910165 0.000000 16 H 2.924607 3.410413 3.950505 4.207257 4.274019 17 C 4.320171 3.503150 3.536996 4.610245 3.344102 18 H 4.060410 3.616711 3.535270 4.678374 4.031856 19 C 4.671785 3.221299 3.103397 4.316206 2.356333 20 H 4.784811 3.044166 2.587652 4.074827 2.210985 21 C 5.591666 4.142437 4.257732 5.132996 2.617358 22 C 5.083830 4.498439 4.783229 5.532638 4.025629 23 O 5.795084 4.812716 5.115480 5.799916 3.675357 24 O 6.443465 4.794442 4.894516 5.662482 2.834841 25 O 5.548897 5.376270 5.759994 6.345414 5.123954 16 17 18 19 20 16 H 0.000000 17 C 2.359485 0.000000 18 H 2.174471 1.089564 0.000000 19 C 3.398412 1.358885 2.217163 0.000000 20 H 4.101506 2.218100 2.745419 1.089595 0.000000 21 C 4.090250 2.306343 3.376859 1.492204 2.270118 22 C 2.579989 1.492601 2.272996 2.305482 3.376749 23 O 3.695284 2.355138 3.384684 2.354412 3.383079 24 O 5.213600 3.510295 4.564655 2.505627 2.936302 25 O 2.725652 2.506447 2.941681 3.509583 4.565413 21 22 23 24 25 21 C 0.000000 22 C 2.273966 0.000000 23 O 1.410153 1.410118 0.000000 24 O 1.218688 3.405018 2.240432 0.000000 25 O 3.404478 1.218723 2.239504 4.444723 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279131 0.802915 1.422945 2 6 0 1.448194 1.312266 0.085142 3 6 0 1.382550 -1.366598 0.160002 4 6 0 1.293774 -0.780084 1.473214 5 1 0 2.141047 1.104676 2.079582 6 1 0 0.334346 1.184279 1.891179 7 1 0 2.205708 -1.030894 2.082419 8 1 0 0.392524 -1.136096 2.034240 9 6 0 2.437195 0.717653 -0.775940 10 1 0 2.352105 1.081758 -1.830680 11 1 0 3.475595 0.949477 -0.410126 12 6 0 2.369939 -0.867919 -0.762972 13 1 0 2.199241 -1.242717 -1.803686 14 1 0 3.404055 -1.179787 -0.447890 15 1 0 0.678422 -2.151297 -0.137812 16 1 0 0.798492 2.118905 -0.272708 17 6 0 -0.744203 0.648921 -1.285825 18 1 0 -0.244452 1.304566 -1.998235 19 6 0 -0.808894 -0.708163 -1.259220 20 1 0 -0.377256 -1.437112 -1.944449 21 6 0 -1.719376 -1.101973 -0.144496 22 6 0 -1.598180 1.168523 -0.177405 23 8 0 -2.181628 0.070610 0.487884 24 8 0 -2.121825 -2.161429 0.303598 25 8 0 -1.871622 2.275943 0.251705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1531481 0.7248152 0.5937779 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.8743181904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000897 -0.000268 -0.000015 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.689892990113E-02 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062268 0.000025482 0.000102438 2 6 -0.000170955 0.000050388 -0.000224246 3 6 0.000049123 0.000362664 0.000077598 4 6 -0.000090047 -0.000035280 -0.000049910 5 1 0.000019369 -0.000021782 -0.000046927 6 1 0.000258450 0.000138286 0.000202701 7 1 -0.000036974 -0.000099032 0.000102565 8 1 -0.000008302 0.000181144 -0.000047674 9 6 0.000006719 0.000060229 -0.000036753 10 1 0.000017332 0.000004305 0.000041606 11 1 0.000031669 0.000009056 -0.000030455 12 6 0.000052098 -0.000011443 0.000016576 13 1 0.000003976 0.000023975 -0.000021973 14 1 -0.000003583 -0.000043251 0.000019082 15 1 -0.000103884 -0.000236584 -0.000269031 16 1 0.000006291 -0.000118172 0.000203456 17 6 0.000421247 -0.000037191 0.000012087 18 1 -0.000195675 -0.000024945 -0.000128352 19 6 -0.000217124 -0.000108533 0.000064425 20 1 0.000181023 -0.000027902 0.000124222 21 6 0.000124806 0.000085766 0.000064179 22 6 -0.000224376 0.000102849 -0.000073651 23 8 -0.000051740 0.000063565 -0.000056744 24 8 0.000105134 -0.000106130 0.000102112 25 8 -0.000236843 -0.000237466 -0.000147332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421247 RMS 0.000129745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432586 RMS 0.000106455 Search for a saddle point. Step number 87 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 80 81 82 83 84 85 86 87 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00463 0.00026 0.00167 0.00205 0.00556 Eigenvalues --- 0.00874 0.01042 0.01504 0.01921 0.02089 Eigenvalues --- 0.02415 0.02786 0.03091 0.03210 0.03437 Eigenvalues --- 0.03669 0.03739 0.03851 0.04053 0.04477 Eigenvalues --- 0.04586 0.04957 0.05044 0.05480 0.05668 Eigenvalues --- 0.06102 0.06402 0.06600 0.06919 0.07329 Eigenvalues --- 0.07545 0.07964 0.08570 0.09306 0.09979 Eigenvalues --- 0.11216 0.12649 0.13045 0.14594 0.16865 Eigenvalues --- 0.17582 0.20786 0.24002 0.26424 0.28778 Eigenvalues --- 0.31097 0.31643 0.31793 0.31966 0.33065 Eigenvalues --- 0.33675 0.34302 0.34959 0.35290 0.35403 Eigenvalues --- 0.35868 0.37716 0.37924 0.38850 0.39506 Eigenvalues --- 0.42351 0.46591 0.47008 0.48673 0.57292 Eigenvalues --- 0.60266 0.72191 1.19231 1.20325 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D49 D41 1 0.55217 0.38806 -0.20965 -0.20396 0.19489 A18 D40 D50 D42 D5 1 -0.17805 0.17804 -0.17258 0.16452 -0.14275 RFO step: Lambda0=1.529399761D-09 Lambda=-1.20701836D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01321814 RMS(Int)= 0.00010674 Iteration 2 RMS(Cart)= 0.00012887 RMS(Int)= 0.00002983 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72392 0.00024 0.00000 -0.00026 -0.00026 2.72366 R2 2.99307 0.00003 0.00000 -0.00003 -0.00003 2.99304 R3 2.12553 0.00000 0.00000 0.00004 0.00004 2.12557 R4 2.11894 -0.00024 0.00000 -0.00057 -0.00057 2.11837 R5 2.72091 -0.00001 0.00000 0.00042 0.00042 2.72133 R6 2.07081 0.00000 0.00000 0.00006 0.00006 2.07087 R7 5.04461 0.00032 0.00000 -0.00017 -0.00017 5.04443 R8 2.72305 -0.00016 0.00000 0.00041 0.00041 2.72346 R9 2.72245 -0.00004 0.00000 0.00009 0.00009 2.72254 R10 2.07030 0.00000 0.00000 -0.00017 -0.00017 2.07013 R11 5.08830 -0.00020 0.00000 -0.01152 -0.01152 5.07678 R12 2.12597 0.00000 0.00000 0.00012 0.00012 2.12609 R13 2.11594 0.00010 0.00000 0.00004 0.00004 2.11598 R14 2.11471 0.00000 0.00000 0.00024 0.00024 2.11495 R15 2.12612 0.00000 0.00000 -0.00003 -0.00003 2.12609 R16 2.99909 -0.00008 0.00000 -0.00061 -0.00062 2.99848 R17 2.11506 0.00000 0.00000 -0.00019 -0.00019 2.11486 R18 2.12620 0.00000 0.00000 0.00014 0.00014 2.12634 R19 2.05898 0.00000 0.00000 -0.00001 -0.00001 2.05897 R20 2.56792 0.00005 0.00000 0.00020 0.00021 2.56813 R21 2.82061 0.00002 0.00000 -0.00025 -0.00025 2.82036 R22 2.05904 -0.00001 0.00000 -0.00003 -0.00003 2.05901 R23 2.81986 -0.00001 0.00000 0.00013 0.00014 2.81999 R24 2.66480 0.00001 0.00000 -0.00017 -0.00017 2.66463 R25 2.30299 -0.00012 0.00000 0.00010 0.00010 2.30308 R26 2.66474 0.00003 0.00000 0.00016 0.00016 2.66489 R27 2.30305 0.00022 0.00000 -0.00001 -0.00001 2.30305 A1 1.96226 -0.00003 0.00000 -0.00032 -0.00047 1.96179 A2 1.93600 0.00003 0.00000 -0.00070 -0.00066 1.93534 A3 1.94572 0.00014 0.00000 0.00124 0.00128 1.94701 A4 1.81576 0.00004 0.00000 0.00141 0.00145 1.81721 A5 1.91183 -0.00011 0.00000 -0.00160 -0.00155 1.91028 A6 1.88666 -0.00008 0.00000 -0.00005 -0.00007 1.88659 A7 2.08252 -0.00016 0.00000 0.00010 0.00006 2.08257 A8 2.08708 0.00020 0.00000 0.00064 0.00066 2.08774 A9 1.86765 0.00016 0.00000 0.00875 0.00874 1.87639 A10 2.11290 -0.00003 0.00000 -0.00079 -0.00078 2.11211 A11 1.72578 -0.00005 0.00000 -0.00822 -0.00821 1.71757 A12 1.07955 0.00003 0.00000 -0.00166 -0.00165 1.07791 A13 2.07738 -0.00002 0.00000 -0.00132 -0.00136 2.07601 A14 2.09402 0.00001 0.00000 0.00094 0.00097 2.09499 A15 1.90781 0.00015 0.00000 -0.00467 -0.00467 1.90314 A16 2.11096 0.00001 0.00000 0.00066 0.00065 2.11161 A17 1.70670 -0.00010 0.00000 0.00657 0.00658 1.71328 A18 1.05731 -0.00005 0.00000 0.00458 0.00458 1.06189 A19 1.95892 0.00003 0.00000 0.00123 0.00109 1.96001 A20 1.82089 -0.00001 0.00000 -0.00092 -0.00089 1.82000 A21 1.90312 0.00004 0.00000 0.00142 0.00148 1.90459 A22 1.93137 -0.00007 0.00000 -0.00025 -0.00021 1.93116 A23 1.95713 -0.00003 0.00000 -0.00080 -0.00076 1.95637 A24 1.88624 0.00004 0.00000 -0.00073 -0.00075 1.88550 A25 1.95743 -0.00002 0.00000 -0.00133 -0.00128 1.95615 A26 1.93308 0.00000 0.00000 0.00067 0.00071 1.93379 A27 1.95907 0.00005 0.00000 0.00053 0.00037 1.95944 A28 1.88556 0.00001 0.00000 -0.00089 -0.00091 1.88465 A29 1.90662 -0.00001 0.00000 0.00118 0.00124 1.90785 A30 1.81555 -0.00003 0.00000 -0.00011 -0.00007 1.81548 A31 1.96071 0.00002 0.00000 0.00039 0.00024 1.96094 A32 1.95549 0.00001 0.00000 0.00105 0.00109 1.95658 A33 1.93325 -0.00001 0.00000 -0.00150 -0.00146 1.93179 A34 1.91073 -0.00003 0.00000 -0.00118 -0.00113 1.90960 A35 1.81343 0.00001 0.00000 0.00058 0.00063 1.81406 A36 1.88362 0.00001 0.00000 0.00061 0.00059 1.88421 A37 1.37920 0.00014 0.00000 0.00010 0.00011 1.37930 A38 1.85168 -0.00028 0.00000 -0.00370 -0.00372 1.84796 A39 1.57280 0.00033 0.00000 0.00526 0.00527 1.57807 A40 2.25957 -0.00002 0.00000 -0.00014 -0.00014 2.25942 A41 2.13945 -0.00004 0.00000 -0.00018 -0.00018 2.13927 A42 1.88166 0.00004 0.00000 0.00022 0.00022 1.88188 A43 1.78829 0.00027 0.00000 0.00417 0.00415 1.79244 A44 1.41564 -0.00028 0.00000 -0.00270 -0.00269 1.41294 A45 1.60912 -0.00001 0.00000 0.00146 0.00147 1.61058 A46 2.26133 0.00006 0.00000 0.00006 0.00006 2.26140 A47 1.88308 -0.00006 0.00000 -0.00032 -0.00032 1.88276 A48 2.13524 0.00000 0.00000 0.00003 0.00003 2.13528 A49 1.89185 0.00006 0.00000 0.00018 0.00019 1.89204 A50 2.35406 -0.00002 0.00000 -0.00011 -0.00012 2.35394 A51 2.03727 -0.00004 0.00000 -0.00007 -0.00007 2.03720 A52 1.89235 -0.00002 0.00000 -0.00007 -0.00007 1.89229 A53 2.35487 -0.00007 0.00000 0.00001 0.00001 2.35488 A54 2.03592 0.00009 0.00000 0.00006 0.00006 2.03598 A55 1.87572 -0.00002 0.00000 -0.00004 -0.00004 1.87567 D1 -0.75500 -0.00007 0.00000 -0.01648 -0.01646 -0.77146 D2 2.34704 0.00002 0.00000 -0.01818 -0.01817 2.32887 D3 1.18078 -0.00011 0.00000 -0.02058 -0.02057 1.16021 D4 1.26997 -0.00002 0.00000 -0.01537 -0.01537 1.25460 D5 -1.91117 0.00007 0.00000 -0.01706 -0.01708 -1.92826 D6 -3.07743 -0.00006 0.00000 -0.01947 -0.01948 -3.09691 D7 -2.90970 -0.00002 0.00000 -0.01507 -0.01504 -2.92474 D8 0.19234 0.00007 0.00000 -0.01676 -0.01676 0.17558 D9 -0.97392 -0.00005 0.00000 -0.01917 -0.01916 -0.99307 D10 -0.06826 0.00007 0.00000 0.02857 0.02856 -0.03970 D11 2.02365 -0.00001 0.00000 0.02835 0.02833 2.05198 D12 -2.24768 0.00005 0.00000 0.02768 0.02768 -2.22000 D13 -2.16432 0.00002 0.00000 0.02870 0.02871 -2.13562 D14 -0.07242 -0.00005 0.00000 0.02848 0.02848 -0.04394 D15 1.93944 0.00000 0.00000 0.02781 0.02782 1.96726 D16 2.10524 0.00014 0.00000 0.02874 0.02874 2.13398 D17 -2.08603 0.00007 0.00000 0.02852 0.02851 -2.05753 D18 -0.07418 0.00013 0.00000 0.02786 0.02785 -0.04632 D19 2.97359 0.00006 0.00000 -0.01392 -0.01394 2.95964 D20 -1.20155 0.00006 0.00000 -0.01549 -0.01549 -1.21704 D21 0.81929 0.00005 0.00000 -0.01487 -0.01489 0.80440 D22 -0.12785 -0.00004 0.00000 -0.01223 -0.01224 -0.14009 D23 1.98019 -0.00004 0.00000 -0.01380 -0.01378 1.96641 D24 -2.28215 -0.00005 0.00000 -0.01318 -0.01318 -2.29533 D25 0.96128 -0.00003 0.00000 -0.01898 -0.01899 0.94229 D26 3.06933 -0.00003 0.00000 -0.02055 -0.02053 3.04880 D27 -1.19302 -0.00004 0.00000 -0.01994 -0.01993 -1.21295 D28 2.99707 0.00007 0.00000 0.00075 0.00079 2.99786 D29 -1.04928 0.00009 0.00000 0.00070 0.00074 -1.04854 D30 0.84612 0.00021 0.00000 0.00216 0.00220 0.84832 D31 -1.11358 -0.00007 0.00000 0.00042 0.00038 -1.11320 D32 1.12326 -0.00005 0.00000 0.00037 0.00033 1.12359 D33 3.01866 0.00006 0.00000 0.00183 0.00179 3.02045 D34 0.99082 -0.00008 0.00000 0.00409 0.00409 0.99492 D35 -3.05552 -0.00006 0.00000 0.00404 0.00405 -3.05148 D36 -1.16012 0.00005 0.00000 0.00550 0.00550 -1.15462 D37 0.83443 0.00003 0.00000 -0.01370 -0.01373 0.82070 D38 -1.19189 0.00006 0.00000 -0.01315 -0.01316 -1.20504 D39 2.98378 0.00009 0.00000 -0.01151 -0.01154 2.97224 D40 -2.26376 0.00005 0.00000 -0.02119 -0.02120 -2.28496 D41 1.99312 0.00009 0.00000 -0.02064 -0.02063 1.97249 D42 -0.11441 0.00011 0.00000 -0.01900 -0.01901 -0.13342 D43 -1.10314 0.00007 0.00000 -0.01798 -0.01799 -1.12112 D44 -3.12945 0.00010 0.00000 -0.01743 -0.01741 3.13632 D45 1.04621 0.00013 0.00000 -0.01578 -0.01579 1.03042 D46 -0.76932 -0.00008 0.00000 -0.01771 -0.01769 -0.78701 D47 -2.92881 -0.00006 0.00000 -0.01725 -0.01722 -2.94603 D48 1.25001 -0.00006 0.00000 -0.01770 -0.01770 1.23231 D49 2.32843 -0.00010 0.00000 -0.01014 -0.01014 2.31829 D50 0.16894 -0.00008 0.00000 -0.00968 -0.00967 0.15927 D51 -1.93543 -0.00009 0.00000 -0.01013 -0.01015 -1.94557 D52 1.27673 0.00002 0.00000 -0.01944 -0.01945 1.25728 D53 -0.88276 0.00004 0.00000 -0.01898 -0.01898 -0.90174 D54 -2.98713 0.00003 0.00000 -0.01943 -0.01946 -3.00658 D55 1.05182 -0.00005 0.00000 -0.00059 -0.00061 1.05120 D56 -2.98456 -0.00004 0.00000 -0.00105 -0.00107 -2.98564 D57 -0.84825 -0.00002 0.00000 -0.00110 -0.00113 -0.84938 D58 -1.12161 -0.00003 0.00000 -0.00060 -0.00056 -1.12217 D59 1.12520 -0.00002 0.00000 -0.00106 -0.00103 1.12417 D60 -3.02167 0.00000 0.00000 -0.00112 -0.00108 -3.02276 D61 3.04534 -0.00011 0.00000 0.00325 0.00324 3.04858 D62 -0.99104 -0.00010 0.00000 0.00279 0.00278 -0.98826 D63 1.14528 -0.00008 0.00000 0.00274 0.00272 1.14800 D64 -0.05362 -0.00003 0.00000 0.03038 0.03039 -0.02323 D65 2.13062 -0.00003 0.00000 0.03114 0.03113 2.16175 D66 -2.14412 -0.00003 0.00000 0.03162 0.03163 -2.11249 D67 -2.23612 -0.00004 0.00000 0.03084 0.03086 -2.20527 D68 -0.05189 -0.00004 0.00000 0.03160 0.03160 -0.02028 D69 1.95656 -0.00004 0.00000 0.03208 0.03210 1.98866 D70 2.03713 -0.00003 0.00000 0.03140 0.03139 2.06852 D71 -2.06182 -0.00003 0.00000 0.03216 0.03214 -2.02968 D72 -0.05337 -0.00003 0.00000 0.03263 0.03263 -0.02074 D73 -0.00557 0.00003 0.00000 0.00257 0.00257 -0.00300 D74 -1.55366 0.00016 0.00000 0.00269 0.00269 -1.55096 D75 1.67804 0.00009 0.00000 0.00553 0.00553 1.68357 D76 1.54603 -0.00002 0.00000 -0.00036 -0.00036 1.54566 D77 -0.00206 0.00012 0.00000 -0.00025 -0.00025 -0.00231 D78 -3.05355 0.00005 0.00000 0.00260 0.00259 -3.05096 D79 -1.67139 -0.00025 0.00000 -0.00198 -0.00198 -1.67337 D80 3.06371 -0.00012 0.00000 -0.00186 -0.00186 3.06185 D81 0.01222 -0.00019 0.00000 0.00098 0.00098 0.01320 D82 -1.88183 0.00033 0.00000 0.00036 0.00037 -1.88145 D83 1.24925 0.00033 0.00000 0.00062 0.00063 1.24988 D84 3.05722 -0.00006 0.00000 -0.00323 -0.00323 3.05398 D85 -0.09490 -0.00006 0.00000 -0.00297 -0.00297 -0.09787 D86 -0.01492 0.00016 0.00000 -0.00175 -0.00175 -0.01667 D87 3.11615 0.00015 0.00000 -0.00149 -0.00150 3.11466 D88 1.80676 0.00043 0.00000 0.00497 0.00495 1.81171 D89 -1.33612 0.00029 0.00000 0.00450 0.00449 -1.33164 D90 -0.00568 0.00016 0.00000 0.00010 0.00010 -0.00558 D91 3.13462 0.00002 0.00000 -0.00037 -0.00036 3.13426 D92 -3.06507 0.00009 0.00000 0.00269 0.00269 -3.06238 D93 0.07523 -0.00005 0.00000 0.00222 0.00222 0.07745 D94 -0.00378 -0.00006 0.00000 -0.00119 -0.00120 -0.00497 D95 3.13884 0.00005 0.00000 -0.00082 -0.00083 3.13801 D96 0.01110 -0.00005 0.00000 0.00178 0.00179 0.01289 D97 -3.12215 -0.00005 0.00000 0.00158 0.00158 -3.12057 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.057820 0.001800 NO RMS Displacement 0.013216 0.001200 NO Predicted change in Energy=-6.204427D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.665441 -0.802136 -0.686413 2 6 0 1.527857 -1.317609 0.032979 3 6 0 1.571489 1.361949 -0.024632 4 6 0 2.707962 0.781123 -0.694042 5 1 0 3.626482 -1.099999 -0.183567 6 1 0 2.692202 -1.181367 -1.740969 7 1 0 3.660434 1.035738 -0.152037 8 1 0 2.803528 1.140464 -1.750232 9 6 0 1.175283 -0.738407 1.303416 10 1 0 0.178071 -1.094469 1.665855 11 1 0 1.941432 -0.995627 2.086135 12 6 0 1.183547 0.847809 1.264088 13 1 0 0.183892 1.233114 1.587662 14 1 0 1.936622 1.134473 2.049453 15 1 0 0.996898 2.158099 -0.510467 16 1 0 0.922409 -2.115749 -0.411222 17 6 0 -0.662426 -0.631752 -1.330089 18 1 0 -1.085652 -1.298388 -0.579343 19 6 0 -0.661272 0.726440 -1.376773 20 1 0 -1.084315 1.445367 -0.675798 21 6 0 -0.061459 1.139450 -2.679284 22 6 0 -0.046190 -1.132809 -2.593678 23 8 0 0.296488 -0.022742 -3.393046 24 8 0 0.167223 2.207207 -3.220511 25 8 0 0.214816 -2.233843 -3.046311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441296 0.000000 3 C 2.513552 2.680532 0.000000 4 C 1.583848 2.515131 1.441193 0.000000 5 H 1.124801 2.120961 3.210832 2.154736 0.000000 6 H 1.120991 2.126300 3.266537 2.224336 1.817967 7 H 2.157162 3.181251 2.118097 1.125078 2.136240 8 H 2.219116 3.293828 2.131823 1.119730 2.855060 9 C 2.486775 1.440067 2.516383 2.940734 2.889679 10 H 3.435933 2.130258 3.291405 3.935392 3.913047 11 H 2.872046 2.119002 3.185963 3.387299 2.828752 12 C 2.953435 2.514600 1.440707 2.482451 3.443486 13 H 3.933414 3.275586 2.131083 3.432404 4.520187 14 H 3.430247 3.200932 2.118229 2.871688 3.582579 15 H 3.402643 3.557780 1.095467 2.203974 4.199617 16 H 2.199879 1.095859 3.558811 3.414682 2.897514 17 C 3.393825 2.669399 3.266410 3.709485 4.464135 18 H 3.785291 2.684350 3.800723 4.327704 4.732885 19 C 3.725609 3.310260 2.686518 3.438146 4.810869 20 H 4.371733 3.867795 2.735740 3.850054 5.377062 21 C 3.895802 3.989916 3.124613 3.426262 4.984440 22 C 3.331658 3.067752 3.929466 3.854491 4.392976 23 O 3.680388 3.864013 3.858654 3.707563 4.748695 24 O 4.660353 4.986065 3.591667 3.856438 5.668079 25 O 3.691134 3.470675 4.888847 4.564971 4.595691 6 7 8 9 10 6 H 0.000000 7 H 2.894431 0.000000 8 H 2.324517 1.816448 0.000000 9 C 3.430093 3.382590 3.937780 0.000000 10 H 4.234957 4.468710 4.853618 1.119184 0.000000 11 H 3.904470 3.477187 4.474797 1.125076 1.815447 12 C 3.927335 2.859318 3.434547 1.586725 2.223700 13 H 4.816754 3.892538 4.244127 2.224982 2.328903 14 H 4.505699 2.797827 3.897329 2.154969 2.864932 15 H 3.942109 2.912488 2.415887 3.422242 3.998257 16 H 2.402803 4.182801 3.991801 2.213819 2.431317 17 C 3.424095 4.780736 3.915368 3.213082 3.145827 18 H 3.954143 5.306228 4.737583 2.995027 2.584472 19 C 3.875326 4.502530 3.509377 3.564004 3.643871 20 H 4.721906 4.791113 4.045083 3.713750 3.678006 21 C 3.721461 4.500024 3.011858 4.573595 4.891626 22 C 2.868494 4.939966 3.741666 4.103034 4.265605 23 O 3.132285 4.789639 3.215141 4.831274 5.172534 24 O 4.477387 4.794829 3.201525 5.491698 5.897267 25 O 2.991498 5.562307 4.446032 4.698824 4.848096 11 12 13 14 15 11 H 0.000000 12 C 2.156017 0.000000 13 H 2.881789 1.119138 0.000000 14 H 2.130422 1.125210 1.815225 0.000000 15 H 4.192908 2.213762 2.432843 2.912745 0.000000 16 H 2.920595 3.414312 3.969361 4.200892 4.275649 17 C 4.310808 3.510907 3.564723 4.614749 3.347895 18 H 4.044710 3.626797 3.565972 4.686525 4.035971 19 C 4.661686 3.223699 3.123924 4.319094 2.355772 20 H 4.768844 3.043589 2.603201 4.080406 2.206076 21 C 5.592794 4.145513 4.275021 5.133547 2.619453 22 C 5.086267 4.507489 4.809796 5.534508 4.032106 23 O 5.802911 4.820127 5.137831 5.800861 3.681834 24 O 6.447205 4.795050 4.905881 5.661630 2.834627 25 O 5.554852 5.386516 5.787439 6.346415 5.131405 16 17 18 19 20 16 H 0.000000 17 C 2.357598 0.000000 18 H 2.174546 1.089561 0.000000 19 C 3.393873 1.358994 2.217187 0.000000 20 H 4.096155 2.218221 2.745449 1.089581 0.000000 21 C 4.087593 2.306219 3.376651 1.492276 2.270193 22 C 2.582145 1.492469 2.272761 2.305643 3.376826 23 O 3.696448 2.355038 3.384451 2.354556 3.383104 24 O 5.210600 3.510228 4.564499 2.505682 2.936377 25 O 2.730994 2.506326 2.941466 3.509724 4.565485 21 22 23 24 25 21 C 0.000000 22 C 2.273922 0.000000 23 O 1.410061 1.410201 0.000000 24 O 1.218740 3.405021 2.240346 0.000000 25 O 3.404430 1.218719 2.239612 4.444720 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294745 0.803823 1.425907 2 6 0 1.448754 1.314052 0.086771 3 6 0 1.382528 -1.364716 0.157963 4 6 0 1.286689 -0.779350 1.471432 5 1 0 2.171823 1.092323 2.068307 6 1 0 0.363600 1.195976 1.911505 7 1 0 2.188271 -1.043739 2.090342 8 1 0 0.374992 -1.125912 2.021432 9 6 0 2.428495 0.720333 -0.785811 10 1 0 2.321307 1.075122 -1.841845 11 1 0 3.471088 0.965365 -0.441201 12 6 0 2.376893 -0.865294 -0.757162 13 1 0 2.224415 -1.251323 -1.796489 14 1 0 3.409311 -1.164092 -0.424099 15 1 0 0.683973 -2.152928 -0.143349 16 1 0 0.794068 2.119585 -0.264525 17 6 0 -0.745297 0.652218 -1.282098 18 1 0 -0.247924 1.310890 -1.993374 19 6 0 -0.803769 -0.705290 -1.257184 20 1 0 -0.368411 -1.431452 -1.942997 21 6 0 -1.716340 -1.104107 -0.145858 22 6 0 -1.604230 1.166858 -0.175373 23 8 0 -2.186180 0.065653 0.485951 24 8 0 -2.115786 -2.165827 0.299699 25 8 0 -1.882699 2.272552 0.254945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1532509 0.7240953 0.5931771 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.7966630647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000434 -0.000198 -0.000792 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.690789948754E-02 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048388 0.000060179 0.000060321 2 6 -0.000309300 0.000062168 -0.000270276 3 6 0.000139841 0.000371068 0.000212621 4 6 -0.000091930 -0.000093311 -0.000065748 5 1 0.000007565 0.000007582 -0.000011873 6 1 0.000241413 0.000109527 0.000129049 7 1 -0.000029999 -0.000108888 0.000091921 8 1 -0.000047664 0.000181467 -0.000099809 9 6 0.000004185 0.000050646 0.000009015 10 1 0.000021067 0.000002527 0.000057554 11 1 0.000045774 0.000011164 -0.000037505 12 6 -0.000033592 0.000029960 0.000008806 13 1 -0.000009003 0.000014187 -0.000045035 14 1 -0.000026379 -0.000022840 0.000032710 15 1 -0.000089466 -0.000265681 -0.000329405 16 1 0.000094768 -0.000157301 0.000168901 17 6 0.000502411 -0.000077233 0.000124095 18 1 -0.000171856 -0.000025784 -0.000106645 19 6 -0.000215560 -0.000057167 -0.000021688 20 1 0.000167923 -0.000046224 0.000134495 21 6 0.000122456 0.000177750 0.000073146 22 6 -0.000249933 0.000129214 -0.000094839 23 8 0.000010498 0.000020581 -0.000010213 24 8 0.000109207 -0.000145516 0.000137999 25 8 -0.000240815 -0.000228074 -0.000147598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502411 RMS 0.000144427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408492 RMS 0.000100809 Search for a saddle point. Step number 88 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 83 84 85 86 87 88 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00463 0.00021 0.00167 0.00205 0.00556 Eigenvalues --- 0.00873 0.01042 0.01504 0.01921 0.02089 Eigenvalues --- 0.02415 0.02786 0.03091 0.03210 0.03437 Eigenvalues --- 0.03669 0.03739 0.03851 0.04053 0.04477 Eigenvalues --- 0.04586 0.04959 0.05045 0.05479 0.05668 Eigenvalues --- 0.06102 0.06402 0.06600 0.06919 0.07329 Eigenvalues --- 0.07545 0.07964 0.08570 0.09305 0.09979 Eigenvalues --- 0.11214 0.12648 0.13046 0.14603 0.16865 Eigenvalues --- 0.17580 0.20785 0.23995 0.26425 0.28778 Eigenvalues --- 0.31096 0.31643 0.31793 0.31966 0.33064 Eigenvalues --- 0.33676 0.34302 0.34959 0.35290 0.35403 Eigenvalues --- 0.35868 0.37714 0.37921 0.38848 0.39504 Eigenvalues --- 0.42347 0.46597 0.47003 0.48686 0.57273 Eigenvalues --- 0.60267 0.72187 1.19230 1.20322 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D49 D41 1 0.55434 0.38792 -0.20684 -0.20109 0.19940 D40 A18 D50 D42 D5 1 0.18272 -0.17876 -0.16993 0.16861 -0.13890 RFO step: Lambda0=2.204887527D-07 Lambda=-1.14701170D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01359824 RMS(Int)= 0.00011191 Iteration 2 RMS(Cart)= 0.00013499 RMS(Int)= 0.00003091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72366 0.00025 0.00000 -0.00038 -0.00038 2.72328 R2 2.99304 -0.00002 0.00000 0.00026 0.00025 2.99329 R3 2.12557 0.00000 0.00000 0.00004 0.00004 2.12561 R4 2.11837 -0.00015 0.00000 -0.00033 -0.00033 2.11804 R5 2.72133 0.00005 0.00000 0.00029 0.00028 2.72162 R6 2.07087 -0.00001 0.00000 0.00002 0.00002 2.07090 R7 5.04443 0.00020 0.00000 0.00332 0.00332 5.04775 R8 2.72346 -0.00014 0.00000 0.00016 0.00016 2.72362 R9 2.72254 -0.00003 0.00000 -0.00032 -0.00032 2.72222 R10 2.07013 0.00000 0.00000 -0.00007 -0.00007 2.07006 R11 5.07678 -0.00027 0.00000 -0.00481 -0.00480 5.07198 R12 2.12609 -0.00001 0.00000 0.00005 0.00005 2.12614 R13 2.11598 0.00015 0.00000 0.00016 0.00016 2.11615 R14 2.11495 0.00000 0.00000 0.00019 0.00019 2.11514 R15 2.12609 0.00000 0.00000 -0.00008 -0.00008 2.12600 R16 2.99848 -0.00003 0.00000 0.00012 0.00012 2.99860 R17 2.11486 0.00000 0.00000 -0.00021 -0.00021 2.11466 R18 2.12634 0.00000 0.00000 0.00008 0.00008 2.12642 R19 2.05897 0.00001 0.00000 0.00000 0.00000 2.05898 R20 2.56813 0.00007 0.00000 0.00001 0.00002 2.56814 R21 2.82036 0.00001 0.00000 -0.00001 -0.00001 2.82035 R22 2.05901 -0.00001 0.00000 0.00002 0.00002 2.05903 R23 2.81999 -0.00005 0.00000 -0.00005 -0.00005 2.81994 R24 2.66463 0.00003 0.00000 -0.00010 -0.00010 2.66453 R25 2.30308 -0.00017 0.00000 0.00000 0.00000 2.30308 R26 2.66489 0.00001 0.00000 0.00011 0.00011 2.66500 R27 2.30305 0.00021 0.00000 -0.00005 -0.00005 2.30300 A1 1.96179 -0.00002 0.00000 -0.00056 -0.00072 1.96107 A2 1.93534 0.00003 0.00000 -0.00080 -0.00077 1.93457 A3 1.94701 0.00012 0.00000 0.00159 0.00164 1.94865 A4 1.81721 0.00001 0.00000 0.00089 0.00094 1.81815 A5 1.91028 -0.00008 0.00000 -0.00135 -0.00129 1.90899 A6 1.88659 -0.00006 0.00000 0.00017 0.00014 1.88674 A7 2.08257 -0.00013 0.00000 0.00005 0.00002 2.08259 A8 2.08774 0.00014 0.00000 0.00009 0.00012 2.08787 A9 1.87639 0.00011 0.00000 0.00940 0.00939 1.88578 A10 2.11211 0.00000 0.00000 -0.00021 -0.00021 2.11191 A11 1.71757 -0.00005 0.00000 -0.00818 -0.00817 1.70941 A12 1.07791 0.00006 0.00000 -0.00236 -0.00235 1.07556 A13 2.07601 0.00003 0.00000 -0.00012 -0.00016 2.07585 A14 2.09499 -0.00004 0.00000 0.00009 0.00011 2.09511 A15 1.90314 0.00009 0.00000 -0.00588 -0.00589 1.89725 A16 2.11161 0.00001 0.00000 0.00012 0.00013 2.11174 A17 1.71328 -0.00010 0.00000 0.00619 0.00620 1.71948 A18 1.06189 -0.00006 0.00000 0.00159 0.00160 1.06349 A19 1.96001 0.00004 0.00000 0.00087 0.00071 1.96072 A20 1.82000 -0.00002 0.00000 -0.00116 -0.00112 1.81888 A21 1.90459 0.00004 0.00000 0.00148 0.00155 1.90614 A22 1.93116 -0.00006 0.00000 0.00019 0.00023 1.93139 A23 1.95637 -0.00004 0.00000 -0.00077 -0.00073 1.95564 A24 1.88550 0.00005 0.00000 -0.00067 -0.00069 1.88481 A25 1.95615 -0.00002 0.00000 -0.00106 -0.00101 1.95514 A26 1.93379 0.00001 0.00000 0.00100 0.00103 1.93483 A27 1.95944 0.00004 0.00000 0.00017 0.00001 1.95945 A28 1.88465 0.00001 0.00000 -0.00066 -0.00068 1.88397 A29 1.90785 0.00000 0.00000 0.00105 0.00111 1.90896 A30 1.81548 -0.00004 0.00000 -0.00047 -0.00042 1.81505 A31 1.96094 0.00000 0.00000 -0.00009 -0.00024 1.96071 A32 1.95658 0.00001 0.00000 0.00114 0.00118 1.95776 A33 1.93179 -0.00001 0.00000 -0.00098 -0.00095 1.93084 A34 1.90960 -0.00001 0.00000 -0.00110 -0.00105 1.90855 A35 1.81406 0.00001 0.00000 0.00031 0.00035 1.81441 A36 1.88421 0.00000 0.00000 0.00068 0.00065 1.88486 A37 1.37930 0.00015 0.00000 -0.00046 -0.00045 1.37885 A38 1.84796 -0.00025 0.00000 -0.00393 -0.00396 1.84400 A39 1.57807 0.00029 0.00000 0.00603 0.00604 1.58411 A40 2.25942 -0.00001 0.00000 0.00025 0.00025 2.25967 A41 2.13927 -0.00003 0.00000 -0.00021 -0.00021 2.13905 A42 1.88188 0.00002 0.00000 -0.00014 -0.00013 1.88175 A43 1.79244 0.00025 0.00000 0.00384 0.00383 1.79626 A44 1.41294 -0.00025 0.00000 -0.00435 -0.00434 1.40860 A45 1.61058 -0.00006 0.00000 0.00164 0.00165 1.61223 A46 2.26140 0.00005 0.00000 -0.00011 -0.00011 2.26129 A47 1.88276 -0.00003 0.00000 0.00011 0.00011 1.88287 A48 2.13528 0.00000 0.00000 -0.00005 -0.00004 2.13523 A49 1.89204 0.00004 0.00000 0.00000 0.00000 1.89204 A50 2.35394 -0.00002 0.00000 -0.00013 -0.00013 2.35381 A51 2.03720 -0.00002 0.00000 0.00013 0.00013 2.03733 A52 1.89229 -0.00002 0.00000 0.00007 0.00006 1.89235 A53 2.35488 -0.00007 0.00000 -0.00017 -0.00017 2.35471 A54 2.03598 0.00008 0.00000 0.00011 0.00011 2.03609 A55 1.87567 -0.00001 0.00000 -0.00005 -0.00005 1.87562 D1 -0.77146 -0.00004 0.00000 -0.01742 -0.01740 -0.78886 D2 2.32887 0.00005 0.00000 -0.01920 -0.01919 2.30967 D3 1.16021 -0.00009 0.00000 -0.02102 -0.02102 1.13919 D4 1.25460 -0.00002 0.00000 -0.01717 -0.01717 1.23743 D5 -1.92826 0.00006 0.00000 -0.01895 -0.01897 -1.94722 D6 -3.09691 -0.00008 0.00000 -0.02078 -0.02080 -3.11771 D7 -2.92474 0.00000 0.00000 -0.01644 -0.01641 -2.94115 D8 0.17558 0.00008 0.00000 -0.01821 -0.01820 0.15738 D9 -0.99307 -0.00006 0.00000 -0.02004 -0.02003 -1.01310 D10 -0.03970 0.00007 0.00000 0.03047 0.03047 -0.00922 D11 2.05198 0.00000 0.00000 0.03045 0.03043 2.08241 D12 -2.22000 0.00006 0.00000 0.02976 0.02976 -2.19024 D13 -2.13562 0.00004 0.00000 0.03118 0.03119 -2.10442 D14 -0.04394 -0.00003 0.00000 0.03116 0.03116 -0.01278 D15 1.96726 0.00003 0.00000 0.03047 0.03049 1.99775 D16 2.13398 0.00014 0.00000 0.03114 0.03113 2.16511 D17 -2.05753 0.00007 0.00000 0.03111 0.03109 -2.02644 D18 -0.04632 0.00013 0.00000 0.03042 0.03042 -0.01590 D19 2.95964 0.00004 0.00000 -0.01387 -0.01390 2.94574 D20 -1.21704 0.00004 0.00000 -0.01474 -0.01474 -1.23178 D21 0.80440 0.00002 0.00000 -0.01458 -0.01460 0.78980 D22 -0.14009 -0.00005 0.00000 -0.01207 -0.01208 -0.15218 D23 1.96641 -0.00005 0.00000 -0.01294 -0.01292 1.95349 D24 -2.29533 -0.00007 0.00000 -0.01278 -0.01278 -2.30812 D25 0.94229 -0.00001 0.00000 -0.01975 -0.01975 0.92254 D26 3.04880 -0.00001 0.00000 -0.02062 -0.02060 3.02820 D27 -1.21295 -0.00002 0.00000 -0.02046 -0.02046 -1.23340 D28 2.99786 0.00006 0.00000 0.00143 0.00146 2.99932 D29 -1.04854 0.00009 0.00000 0.00168 0.00173 -1.04681 D30 0.84832 0.00017 0.00000 0.00296 0.00299 0.85131 D31 -1.11320 -0.00007 0.00000 0.00125 0.00120 -1.11200 D32 1.12359 -0.00004 0.00000 0.00151 0.00147 1.12506 D33 3.02045 0.00005 0.00000 0.00278 0.00273 3.02318 D34 0.99492 -0.00005 0.00000 0.00575 0.00576 1.00067 D35 -3.05148 -0.00003 0.00000 0.00601 0.00602 -3.04546 D36 -1.15462 0.00006 0.00000 0.00728 0.00728 -1.14734 D37 0.82070 0.00000 0.00000 -0.01579 -0.01582 0.80488 D38 -1.20504 0.00005 0.00000 -0.01501 -0.01501 -1.22006 D39 2.97224 0.00006 0.00000 -0.01377 -0.01380 2.95844 D40 -2.28496 0.00007 0.00000 -0.01842 -0.01843 -2.30338 D41 1.97249 0.00011 0.00000 -0.01763 -0.01762 1.95487 D42 -0.13342 0.00013 0.00000 -0.01639 -0.01640 -0.14982 D43 -1.12112 0.00004 0.00000 -0.01939 -0.01940 -1.14052 D44 3.13632 0.00009 0.00000 -0.01860 -0.01859 3.11774 D45 1.03042 0.00010 0.00000 -0.01736 -0.01737 1.01305 D46 -0.78701 -0.00002 0.00000 -0.01625 -0.01623 -0.80324 D47 -2.94603 -0.00002 0.00000 -0.01559 -0.01557 -2.96160 D48 1.23231 -0.00002 0.00000 -0.01655 -0.01654 1.21577 D49 2.31829 -0.00009 0.00000 -0.01360 -0.01360 2.30469 D50 0.15927 -0.00009 0.00000 -0.01294 -0.01294 0.14633 D51 -1.94557 -0.00009 0.00000 -0.01389 -0.01391 -1.95949 D52 1.25728 0.00004 0.00000 -0.01922 -0.01922 1.23806 D53 -0.90174 0.00004 0.00000 -0.01856 -0.01855 -0.92029 D54 -3.00658 0.00004 0.00000 -0.01951 -0.01953 -3.02611 D55 1.05120 -0.00003 0.00000 0.00081 0.00078 1.05198 D56 -2.98564 -0.00003 0.00000 -0.00010 -0.00013 -2.98577 D57 -0.84938 -0.00001 0.00000 -0.00018 -0.00021 -0.84959 D58 -1.12217 -0.00005 0.00000 0.00017 0.00020 -1.12197 D59 1.12417 -0.00005 0.00000 -0.00074 -0.00071 1.12346 D60 -3.02276 -0.00003 0.00000 -0.00082 -0.00079 -3.02355 D61 3.04858 -0.00013 0.00000 0.00379 0.00379 3.05237 D62 -0.98826 -0.00012 0.00000 0.00288 0.00288 -0.98538 D63 1.14800 -0.00010 0.00000 0.00280 0.00280 1.15080 D64 -0.02323 -0.00005 0.00000 0.02966 0.02966 0.00643 D65 2.16175 -0.00005 0.00000 0.03024 0.03023 2.19199 D66 -2.11249 -0.00004 0.00000 0.03069 0.03070 -2.08179 D67 -2.20527 -0.00006 0.00000 0.03012 0.03013 -2.17514 D68 -0.02028 -0.00005 0.00000 0.03071 0.03071 0.01043 D69 1.98866 -0.00005 0.00000 0.03116 0.03118 2.01983 D70 2.06852 -0.00005 0.00000 0.03065 0.03064 2.09916 D71 -2.02968 -0.00004 0.00000 0.03124 0.03122 -1.99846 D72 -0.02074 -0.00004 0.00000 0.03169 0.03169 0.01095 D73 -0.00300 0.00002 0.00000 0.00163 0.00163 -0.00137 D74 -1.55096 0.00013 0.00000 0.00421 0.00422 -1.54675 D75 1.68357 0.00003 0.00000 0.00479 0.00479 1.68836 D76 1.54566 0.00000 0.00000 -0.00213 -0.00213 1.54353 D77 -0.00231 0.00012 0.00000 0.00045 0.00045 -0.00185 D78 -3.05096 0.00001 0.00000 0.00103 0.00103 -3.04993 D79 -1.67337 -0.00022 0.00000 -0.00356 -0.00356 -1.67693 D80 3.06185 -0.00011 0.00000 -0.00098 -0.00098 3.06087 D81 0.01320 -0.00021 0.00000 -0.00040 -0.00040 0.01280 D82 -1.88145 0.00035 0.00000 0.00179 0.00181 -1.87965 D83 1.24988 0.00032 0.00000 0.00240 0.00241 1.25229 D84 3.05398 -0.00002 0.00000 -0.00162 -0.00162 3.05236 D85 -0.09787 -0.00005 0.00000 -0.00102 -0.00102 -0.09889 D86 -0.01667 0.00019 0.00000 -0.00034 -0.00034 -0.01701 D87 3.11466 0.00016 0.00000 0.00027 0.00027 3.11492 D88 1.81171 0.00041 0.00000 0.00566 0.00565 1.81736 D89 -1.33164 0.00029 0.00000 0.00565 0.00564 -1.32600 D90 -0.00558 0.00017 0.00000 0.00102 0.00102 -0.00456 D91 3.13426 0.00005 0.00000 0.00101 0.00101 3.13527 D92 -3.06238 0.00007 0.00000 0.00155 0.00155 -3.06084 D93 0.07745 -0.00005 0.00000 0.00154 0.00154 0.07899 D94 -0.00497 -0.00005 0.00000 -0.00121 -0.00121 -0.00619 D95 3.13801 0.00005 0.00000 -0.00120 -0.00121 3.13680 D96 0.01289 -0.00008 0.00000 0.00097 0.00097 0.01386 D97 -3.12057 -0.00005 0.00000 0.00049 0.00050 -3.12008 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.061567 0.001800 NO RMS Displacement 0.013596 0.001200 NO Predicted change in Energy=-5.793491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.675391 -0.801390 -0.674285 2 6 0 1.530637 -1.317253 0.032949 3 6 0 1.570892 1.361945 -0.024719 4 6 0 2.703143 0.782101 -0.702271 5 1 0 3.630021 -1.084357 -0.150987 6 1 0 2.724141 -1.192773 -1.723415 7 1 0 3.660797 1.050956 -0.176465 8 1 0 2.781656 1.130608 -1.763575 9 6 0 1.164526 -0.738328 1.299848 10 1 0 0.157244 -1.084380 1.643985 11 1 0 1.913743 -1.007581 2.094755 12 6 0 1.193292 0.847859 1.266899 13 1 0 0.203115 1.243812 1.606009 14 1 0 1.961222 1.121569 2.042498 15 1 0 0.993226 2.158869 -0.505527 16 1 0 0.929040 -2.114333 -0.418360 17 6 0 -0.661784 -0.635015 -1.331935 18 1 0 -1.083405 -1.303808 -0.582203 19 6 0 -0.659433 0.723323 -1.374362 20 1 0 -1.079456 1.440379 -0.669645 21 6 0 -0.064339 1.139968 -2.677846 22 6 0 -0.051506 -1.132539 -2.599797 23 8 0 0.288430 -0.020226 -3.397310 24 8 0 0.163991 2.209346 -3.216014 25 8 0 0.206178 -2.232416 -3.057052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441096 0.000000 3 C 2.514334 2.680122 0.000000 4 C 1.583982 2.514480 1.441279 0.000000 5 H 1.124824 2.120256 3.200054 2.155617 0.000000 6 H 1.120817 2.127149 3.277520 2.223354 1.817939 7 H 2.156395 3.192155 2.118359 1.125103 2.135687 8 H 2.220464 3.283987 2.131451 1.119816 2.868141 9 C 2.486743 1.440217 2.516100 2.947461 2.881549 10 H 3.434461 2.129759 3.281384 3.933225 3.909233 11 H 2.879272 2.119838 3.197557 3.413131 2.827519 12 C 2.947005 2.514785 1.440536 2.482258 3.417822 13 H 3.936336 3.285710 2.131677 3.433871 4.500121 14 H 3.404221 3.189286 2.117434 2.863467 3.530209 15 H 3.409002 3.558398 1.095428 2.204090 4.194866 16 H 2.199786 1.095872 3.556886 3.408428 2.903039 17 C 3.405425 2.671155 3.268257 3.705054 4.473939 18 H 3.793343 2.685481 3.802936 4.324740 4.738195 19 C 3.733084 3.307701 2.683976 3.429589 4.812875 20 H 4.373149 3.861446 2.728815 3.839590 5.368657 21 C 3.910147 3.991278 3.124474 3.419053 4.998093 22 C 3.354583 3.077117 3.935182 3.854159 4.421836 23 O 3.704412 3.871955 3.863868 3.706455 4.778830 24 O 4.672478 4.986019 3.589126 3.847496 5.679457 25 O 3.717852 3.484224 4.896623 4.568056 4.635294 6 7 8 9 10 6 H 0.000000 7 H 2.881788 0.000000 8 H 2.324439 1.816082 0.000000 9 C 3.432061 3.407698 3.936063 0.000000 10 H 4.235574 4.488717 4.837889 1.119285 0.000000 11 H 3.907617 3.528203 4.495757 1.125033 1.815043 12 C 3.930605 2.865856 3.433165 1.586790 2.224665 13 H 4.835037 3.894865 4.244501 2.224168 2.328953 14 H 4.485569 2.795950 3.893506 2.155335 2.877388 15 H 3.963940 2.907179 2.416296 3.417963 3.979689 16 H 2.403088 4.188087 3.971326 2.213839 2.430995 17 C 3.453815 4.781456 3.893714 3.205053 3.119108 18 H 3.976444 5.311967 4.718126 2.985813 2.557982 19 C 3.904080 4.495186 3.486899 3.551711 3.611809 20 H 4.744605 4.781724 4.025025 3.696096 3.640978 21 C 3.758755 4.487925 2.989258 4.567293 4.865701 22 C 2.911338 4.941800 3.721277 4.103824 4.249186 23 O 3.179541 4.784782 3.195260 4.831823 5.154055 24 O 4.511833 4.775812 3.182047 5.484785 5.870968 25 O 3.033081 5.568905 4.429006 4.704605 4.839434 11 12 13 14 15 11 H 0.000000 12 C 2.155702 0.000000 13 H 2.869475 1.119028 0.000000 14 H 2.130320 1.125251 1.815601 0.000000 15 H 4.199431 2.213655 2.433144 2.916409 0.000000 16 H 2.917240 3.418261 3.987753 4.194316 4.274573 17 C 4.302830 3.520534 3.592987 4.620882 3.350790 18 H 4.029485 3.637609 3.596355 4.694813 4.038367 19 C 4.653175 3.228677 3.146031 4.324508 2.355196 20 H 4.753279 3.044120 2.619586 4.086941 2.199812 21 C 5.594864 4.150660 4.293452 5.136622 2.622131 22 C 5.090839 4.519163 4.837425 5.539223 4.038663 23 O 5.811996 4.829823 5.161228 5.804606 3.688848 24 O 6.450932 4.796834 4.917896 5.662619 2.834946 25 O 5.563912 5.399911 5.816211 6.350969 5.139368 16 17 18 19 20 16 H 0.000000 17 C 2.356634 0.000000 18 H 2.175714 1.089563 0.000000 19 C 3.389614 1.359002 2.217325 0.000000 20 H 4.090621 2.218183 2.745583 1.089593 0.000000 21 C 4.084429 2.306292 3.376723 1.492248 2.270150 22 C 2.585355 1.492462 2.272628 2.305535 3.376696 23 O 3.697271 2.355132 3.384427 2.354491 3.382992 24 O 5.206378 3.510277 4.564560 2.505589 2.936233 25 O 2.738461 2.506208 2.941125 3.509576 4.565303 21 22 23 24 25 21 C 0.000000 22 C 2.273884 0.000000 23 O 1.410009 1.410257 0.000000 24 O 1.218740 3.405049 2.240389 0.000000 25 O 3.404402 1.218693 2.239716 4.444805 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312019 0.803209 1.429814 2 6 0 1.449076 1.316405 0.090186 3 6 0 1.386237 -1.362216 0.154158 4 6 0 1.282097 -0.780017 1.468496 5 1 0 2.204905 1.077181 2.056649 6 1 0 0.395561 1.204916 1.934756 7 1 0 2.172642 -1.057873 2.097450 8 1 0 0.359856 -1.118151 2.006200 9 6 0 2.419470 0.726217 -0.795387 10 1 0 2.289120 1.072721 -1.851673 11 1 0 3.465751 0.984548 -0.472491 12 6 0 2.385508 -0.859659 -0.753607 13 1 0 2.250203 -1.255133 -1.791643 14 1 0 3.416854 -1.144138 -0.404915 15 1 0 0.691812 -2.152012 -0.152370 16 1 0 0.787725 2.120317 -0.252269 17 6 0 -0.748324 0.656465 -1.277652 18 1 0 -0.253363 1.319334 -1.986712 19 6 0 -0.799971 -0.701377 -1.255634 20 1 0 -0.359607 -1.423831 -1.942187 21 6 0 -1.713178 -1.107228 -0.147419 22 6 0 -1.613050 1.164313 -0.172309 23 8 0 -2.191612 0.058748 0.484818 24 8 0 -2.107485 -2.172029 0.295354 25 8 0 -1.898498 2.267713 0.259245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1532847 0.7225797 0.5920779 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.6474614050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000955 -0.000400 -0.001246 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.691661876692E-02 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051481 0.000033025 0.000024825 2 6 -0.000316792 -0.000016184 -0.000271036 3 6 0.000177088 0.000429797 0.000221441 4 6 -0.000046918 -0.000120848 -0.000043370 5 1 0.000005089 0.000023086 0.000002081 6 1 0.000224715 0.000139675 0.000160283 7 1 -0.000017024 -0.000114139 0.000080595 8 1 -0.000089025 0.000174223 -0.000110019 9 6 -0.000008690 0.000056292 -0.000017692 10 1 0.000029710 -0.000006064 0.000073258 11 1 0.000061622 0.000021489 -0.000052330 12 6 -0.000023528 0.000018783 0.000044677 13 1 -0.000020139 -0.000003744 -0.000064411 14 1 -0.000044736 -0.000012153 0.000044964 15 1 -0.000070582 -0.000258863 -0.000369065 16 1 0.000094063 -0.000146912 0.000148645 17 6 0.000499226 -0.000001426 0.000042731 18 1 -0.000139722 -0.000018396 -0.000085304 19 6 -0.000317036 -0.000039952 0.000071160 20 1 0.000131113 -0.000059760 0.000131641 21 6 0.000126195 0.000172057 0.000057559 22 6 -0.000245355 0.000101468 -0.000086434 23 8 0.000054341 0.000001657 0.000022087 24 8 0.000117523 -0.000149071 0.000124553 25 8 -0.000232620 -0.000224042 -0.000150836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499226 RMS 0.000148334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368034 RMS 0.000096446 Search for a saddle point. Step number 89 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 88 89 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00463 0.00018 0.00167 0.00205 0.00556 Eigenvalues --- 0.00873 0.01042 0.01504 0.01921 0.02089 Eigenvalues --- 0.02415 0.02786 0.03091 0.03210 0.03437 Eigenvalues --- 0.03669 0.03739 0.03851 0.04053 0.04478 Eigenvalues --- 0.04585 0.04960 0.05045 0.05477 0.05669 Eigenvalues --- 0.06101 0.06402 0.06600 0.06920 0.07329 Eigenvalues --- 0.07545 0.07963 0.08568 0.09305 0.09978 Eigenvalues --- 0.11212 0.12646 0.13046 0.14607 0.16865 Eigenvalues --- 0.17578 0.20784 0.23990 0.26424 0.28777 Eigenvalues --- 0.31095 0.31643 0.31793 0.31966 0.33064 Eigenvalues --- 0.33677 0.34302 0.34958 0.35290 0.35404 Eigenvalues --- 0.35868 0.37714 0.37920 0.38845 0.39503 Eigenvalues --- 0.42345 0.46596 0.46996 0.48693 0.57260 Eigenvalues --- 0.60269 0.72182 1.19228 1.20321 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D49 D41 1 0.55387 0.38785 -0.20763 -0.20177 0.19837 D40 A18 D50 D42 D5 1 0.18172 -0.17857 -0.17066 0.16759 -0.13994 RFO step: Lambda0=1.591759341D-08 Lambda=-1.26306202D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01622253 RMS(Int)= 0.00015910 Iteration 2 RMS(Cart)= 0.00019341 RMS(Int)= 0.00004322 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72328 0.00025 0.00000 -0.00024 -0.00025 2.72302 R2 2.99329 -0.00002 0.00000 -0.00027 -0.00028 2.99302 R3 2.12561 0.00000 0.00000 0.00014 0.00014 2.12574 R4 2.11804 -0.00019 0.00000 -0.00069 -0.00069 2.11735 R5 2.72162 0.00004 0.00000 0.00067 0.00066 2.72228 R6 2.07090 -0.00001 0.00000 -0.00004 -0.00004 2.07086 R7 5.04775 0.00019 0.00000 0.00035 0.00034 5.04809 R8 2.72362 -0.00012 0.00000 0.00072 0.00073 2.72435 R9 2.72222 0.00000 0.00000 0.00012 0.00012 2.72234 R10 2.07006 0.00001 0.00000 -0.00011 -0.00011 2.06995 R11 5.07198 -0.00023 0.00000 -0.01345 -0.01343 5.05855 R12 2.12614 0.00000 0.00000 0.00006 0.00006 2.12619 R13 2.11615 0.00015 0.00000 0.00012 0.00012 2.11626 R14 2.11514 0.00000 0.00000 0.00021 0.00021 2.11535 R15 2.12600 0.00000 0.00000 -0.00001 -0.00001 2.12599 R16 2.99860 -0.00001 0.00000 -0.00065 -0.00066 2.99794 R17 2.11466 0.00000 0.00000 -0.00021 -0.00021 2.11445 R18 2.12642 0.00000 0.00000 0.00011 0.00011 2.12652 R19 2.05898 0.00001 0.00000 0.00000 0.00000 2.05898 R20 2.56814 0.00005 0.00000 0.00044 0.00045 2.56860 R21 2.82035 0.00000 0.00000 -0.00025 -0.00025 2.82009 R22 2.05903 0.00000 0.00000 -0.00001 -0.00001 2.05902 R23 2.81994 -0.00002 0.00000 0.00003 0.00003 2.81997 R24 2.66453 0.00004 0.00000 -0.00009 -0.00009 2.66444 R25 2.30308 -0.00016 0.00000 0.00009 0.00009 2.30317 R26 2.66500 -0.00001 0.00000 0.00007 0.00007 2.66507 R27 2.30300 0.00021 0.00000 0.00000 0.00000 2.30300 A1 1.96107 -0.00001 0.00000 -0.00099 -0.00123 1.95985 A2 1.93457 0.00004 0.00000 -0.00143 -0.00138 1.93319 A3 1.94865 0.00011 0.00000 0.00236 0.00243 1.95108 A4 1.81815 -0.00001 0.00000 0.00135 0.00141 1.81956 A5 1.90899 -0.00009 0.00000 -0.00152 -0.00143 1.90756 A6 1.88674 -0.00005 0.00000 0.00016 0.00013 1.88687 A7 2.08259 -0.00013 0.00000 -0.00080 -0.00084 2.08175 A8 2.08787 0.00013 0.00000 0.00105 0.00108 2.08894 A9 1.88578 0.00010 0.00000 0.01347 0.01345 1.89923 A10 2.11191 0.00001 0.00000 -0.00031 -0.00030 2.11161 A11 1.70941 -0.00005 0.00000 -0.01233 -0.01230 1.69710 A12 1.07556 0.00007 0.00000 -0.00147 -0.00144 1.07412 A13 2.07585 0.00002 0.00000 -0.00090 -0.00096 2.07489 A14 2.09511 -0.00005 0.00000 0.00033 0.00037 2.09548 A15 1.89725 0.00009 0.00000 -0.00471 -0.00473 1.89252 A16 2.11174 0.00003 0.00000 0.00075 0.00075 2.11249 A17 1.71948 -0.00010 0.00000 0.00490 0.00492 1.72440 A18 1.06349 -0.00005 0.00000 0.00513 0.00513 1.06863 A19 1.96072 0.00004 0.00000 0.00117 0.00095 1.96167 A20 1.81888 -0.00003 0.00000 -0.00111 -0.00106 1.81782 A21 1.90614 0.00004 0.00000 0.00174 0.00183 1.90797 A22 1.93139 -0.00005 0.00000 0.00048 0.00054 1.93193 A23 1.95564 -0.00006 0.00000 -0.00129 -0.00124 1.95440 A24 1.88481 0.00005 0.00000 -0.00103 -0.00106 1.88374 A25 1.95514 -0.00002 0.00000 -0.00109 -0.00103 1.95411 A26 1.93483 0.00000 0.00000 0.00064 0.00069 1.93552 A27 1.95945 0.00006 0.00000 0.00018 -0.00004 1.95941 A28 1.88397 0.00001 0.00000 -0.00083 -0.00087 1.88310 A29 1.90896 0.00000 0.00000 0.00154 0.00162 1.91057 A30 1.81505 -0.00004 0.00000 -0.00039 -0.00033 1.81472 A31 1.96071 -0.00001 0.00000 -0.00018 -0.00037 1.96033 A32 1.95776 0.00002 0.00000 0.00116 0.00121 1.95898 A33 1.93084 0.00000 0.00000 -0.00121 -0.00116 1.92968 A34 1.90855 -0.00001 0.00000 -0.00117 -0.00110 1.90745 A35 1.81441 0.00001 0.00000 0.00069 0.00075 1.81516 A36 1.88486 0.00000 0.00000 0.00068 0.00065 1.88551 A37 1.37885 0.00014 0.00000 0.00055 0.00057 1.37942 A38 1.84400 -0.00022 0.00000 -0.00509 -0.00513 1.83887 A39 1.58411 0.00024 0.00000 0.00694 0.00696 1.59107 A40 2.25967 -0.00002 0.00000 0.00003 0.00003 2.25970 A41 2.13905 -0.00005 0.00000 -0.00025 -0.00026 2.13879 A42 1.88175 0.00005 0.00000 0.00005 0.00006 1.88181 A43 1.79626 0.00023 0.00000 0.00558 0.00556 1.80183 A44 1.40860 -0.00021 0.00000 -0.00458 -0.00457 1.40403 A45 1.61223 -0.00010 0.00000 0.00197 0.00197 1.61420 A46 2.26129 0.00005 0.00000 0.00009 0.00010 2.26138 A47 1.88287 -0.00006 0.00000 -0.00021 -0.00023 1.88264 A48 2.13523 0.00002 0.00000 -0.00009 -0.00009 2.13515 A49 1.89204 0.00004 0.00000 0.00014 0.00014 1.89218 A50 2.35381 0.00000 0.00000 -0.00014 -0.00014 2.35367 A51 2.03733 -0.00004 0.00000 0.00000 0.00000 2.03734 A52 1.89235 -0.00003 0.00000 0.00006 0.00005 1.89240 A53 2.35471 -0.00005 0.00000 -0.00011 -0.00011 2.35460 A54 2.03609 0.00008 0.00000 0.00006 0.00006 2.03615 A55 1.87562 0.00000 0.00000 -0.00003 -0.00003 1.87559 D1 -0.78886 -0.00003 0.00000 -0.02089 -0.02085 -0.80971 D2 2.30967 0.00005 0.00000 -0.02246 -0.02245 2.28723 D3 1.13919 -0.00010 0.00000 -0.02734 -0.02734 1.11185 D4 1.23743 -0.00002 0.00000 -0.02074 -0.02074 1.21669 D5 -1.94722 0.00005 0.00000 -0.02231 -0.02234 -1.96956 D6 -3.11771 -0.00009 0.00000 -0.02720 -0.02723 3.13825 D7 -2.94115 0.00001 0.00000 -0.01992 -0.01988 -2.96103 D8 0.15738 0.00009 0.00000 -0.02149 -0.02148 0.13590 D9 -1.01310 -0.00005 0.00000 -0.02638 -0.02637 -1.03947 D10 -0.00922 0.00006 0.00000 0.03613 0.03612 0.02689 D11 2.08241 0.00001 0.00000 0.03664 0.03661 2.11903 D12 -2.19024 0.00007 0.00000 0.03567 0.03567 -2.15457 D13 -2.10442 0.00003 0.00000 0.03754 0.03755 -2.06687 D14 -0.01278 -0.00002 0.00000 0.03805 0.03805 0.02526 D15 1.99775 0.00004 0.00000 0.03708 0.03711 2.03485 D16 2.16511 0.00013 0.00000 0.03734 0.03733 2.20244 D17 -2.02644 0.00008 0.00000 0.03785 0.03782 -1.98861 D18 -0.01590 0.00014 0.00000 0.03688 0.03688 0.02098 D19 2.94574 0.00004 0.00000 -0.01507 -0.01511 2.93063 D20 -1.23178 0.00004 0.00000 -0.01644 -0.01644 -1.24821 D21 0.78980 0.00002 0.00000 -0.01641 -0.01643 0.77337 D22 -0.15218 -0.00004 0.00000 -0.01352 -0.01353 -0.16571 D23 1.95349 -0.00004 0.00000 -0.01488 -0.01485 1.93863 D24 -2.30812 -0.00006 0.00000 -0.01485 -0.01485 -2.32297 D25 0.92254 0.00001 0.00000 -0.02269 -0.02270 0.89984 D26 3.02820 0.00001 0.00000 -0.02405 -0.02403 3.00418 D27 -1.23340 -0.00001 0.00000 -0.02402 -0.02402 -1.25743 D28 2.99932 0.00007 0.00000 0.00429 0.00436 3.00368 D29 -1.04681 0.00008 0.00000 0.00457 0.00465 -1.04216 D30 0.85131 0.00019 0.00000 0.00616 0.00622 0.85753 D31 -1.11200 -0.00007 0.00000 0.00263 0.00257 -1.10943 D32 1.12506 -0.00005 0.00000 0.00291 0.00286 1.12792 D33 3.02318 0.00005 0.00000 0.00450 0.00443 3.02761 D34 1.00067 -0.00004 0.00000 0.00926 0.00926 1.00993 D35 -3.04546 -0.00003 0.00000 0.00954 0.00955 -3.03591 D36 -1.14734 0.00007 0.00000 0.01112 0.01112 -1.13622 D37 0.80488 -0.00001 0.00000 -0.01913 -0.01917 0.78570 D38 -1.22006 0.00004 0.00000 -0.01879 -0.01879 -1.23885 D39 2.95844 0.00004 0.00000 -0.01693 -0.01698 2.94146 D40 -2.30338 0.00008 0.00000 -0.02519 -0.02519 -2.32858 D41 1.95487 0.00012 0.00000 -0.02484 -0.02481 1.93006 D42 -0.14982 0.00012 0.00000 -0.02298 -0.02300 -0.17282 D43 -1.14052 0.00005 0.00000 -0.02147 -0.02148 -1.16200 D44 3.11774 0.00009 0.00000 -0.02112 -0.02110 3.09664 D45 1.01305 0.00009 0.00000 -0.01927 -0.01929 0.99376 D46 -0.80324 -0.00001 0.00000 -0.01827 -0.01823 -0.82148 D47 -2.96160 0.00001 0.00000 -0.01747 -0.01743 -2.97902 D48 1.21577 0.00000 0.00000 -0.01828 -0.01827 1.19749 D49 2.30469 -0.00009 0.00000 -0.01216 -0.01216 2.29253 D50 0.14633 -0.00008 0.00000 -0.01137 -0.01135 0.13498 D51 -1.95949 -0.00009 0.00000 -0.01218 -0.01220 -1.97169 D52 1.23806 0.00004 0.00000 -0.02104 -0.02105 1.21702 D53 -0.92029 0.00005 0.00000 -0.02024 -0.02024 -0.94053 D54 -3.02611 0.00004 0.00000 -0.02106 -0.02109 -3.04720 D55 1.05198 -0.00005 0.00000 0.00010 0.00006 1.05204 D56 -2.98577 -0.00004 0.00000 -0.00071 -0.00075 -2.98652 D57 -0.84959 0.00001 0.00000 -0.00087 -0.00092 -0.85051 D58 -1.12197 -0.00006 0.00000 0.00055 0.00059 -1.12138 D59 1.12346 -0.00004 0.00000 -0.00025 -0.00021 1.12325 D60 -3.02355 0.00000 0.00000 -0.00042 -0.00038 -3.02393 D61 3.05237 -0.00016 0.00000 0.00323 0.00322 3.05559 D62 -0.98538 -0.00014 0.00000 0.00242 0.00241 -0.98296 D63 1.15080 -0.00010 0.00000 0.00226 0.00224 1.15304 D64 0.00643 -0.00006 0.00000 0.03414 0.03414 0.04057 D65 2.19199 -0.00005 0.00000 0.03464 0.03463 2.22661 D66 -2.08179 -0.00005 0.00000 0.03525 0.03527 -2.04652 D67 -2.17514 -0.00006 0.00000 0.03428 0.03429 -2.14084 D68 0.01043 -0.00006 0.00000 0.03478 0.03478 0.04521 D69 2.01983 -0.00006 0.00000 0.03540 0.03542 2.05525 D70 2.09916 -0.00005 0.00000 0.03476 0.03474 2.13391 D71 -1.99846 -0.00005 0.00000 0.03526 0.03523 -1.96323 D72 0.01095 -0.00005 0.00000 0.03587 0.03587 0.04682 D73 -0.00137 0.00003 0.00000 0.00112 0.00112 -0.00025 D74 -1.54675 0.00010 0.00000 0.00254 0.00255 -1.54420 D75 1.68836 -0.00001 0.00000 0.00516 0.00517 1.69353 D76 1.54353 0.00003 0.00000 -0.00230 -0.00231 1.54122 D77 -0.00185 0.00010 0.00000 -0.00088 -0.00088 -0.00274 D78 -3.04993 -0.00001 0.00000 0.00174 0.00174 -3.04819 D79 -1.67693 -0.00017 0.00000 -0.00471 -0.00471 -1.68164 D80 3.06087 -0.00010 0.00000 -0.00329 -0.00329 3.05759 D81 0.01280 -0.00021 0.00000 -0.00067 -0.00067 0.01213 D82 -1.87965 0.00035 0.00000 0.00303 0.00305 -1.87659 D83 1.25229 0.00030 0.00000 0.00405 0.00407 1.25636 D84 3.05236 0.00001 0.00000 -0.00219 -0.00218 3.05018 D85 -0.09889 -0.00003 0.00000 -0.00116 -0.00117 -0.10006 D86 -0.01701 0.00020 0.00000 0.00001 0.00000 -0.01701 D87 3.11492 0.00015 0.00000 0.00103 0.00102 3.11595 D88 1.81736 0.00037 0.00000 0.00768 0.00766 1.82502 D89 -1.32600 0.00027 0.00000 0.00774 0.00772 -1.31828 D90 -0.00456 0.00016 0.00000 0.00112 0.00112 -0.00343 D91 3.13527 0.00006 0.00000 0.00118 0.00118 3.13646 D92 -3.06084 0.00006 0.00000 0.00350 0.00350 -3.05734 D93 0.07899 -0.00004 0.00000 0.00356 0.00356 0.08255 D94 -0.00619 -0.00003 0.00000 -0.00109 -0.00110 -0.00729 D95 3.13680 0.00004 0.00000 -0.00114 -0.00115 3.13566 D96 0.01386 -0.00009 0.00000 0.00069 0.00070 0.01456 D97 -3.12008 -0.00006 0.00000 -0.00012 -0.00011 -3.12018 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.079320 0.001800 NO RMS Displacement 0.016218 0.001200 NO Predicted change in Energy=-6.557179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.688771 -0.799881 -0.659839 2 6 0 1.534738 -1.317101 0.030858 3 6 0 1.569750 1.361969 -0.026572 4 6 0 2.698342 0.783073 -0.711811 5 1 0 3.634099 -1.064676 -0.110630 6 1 0 2.766116 -1.204992 -1.701626 7 1 0 3.660975 1.069178 -0.204459 8 1 0 2.757989 1.118374 -1.778649 9 6 0 1.151182 -0.738345 1.293063 10 1 0 0.132819 -1.073445 1.615068 11 1 0 1.879993 -1.021031 2.102141 12 6 0 1.202690 0.847058 1.267826 13 1 0 0.223103 1.254403 1.623434 14 1 0 1.986094 1.106214 2.032960 15 1 0 0.991031 2.161842 -0.501043 16 1 0 0.938649 -2.113362 -0.429074 17 6 0 -0.660634 -0.638549 -1.331467 18 1 0 -1.080531 -1.309333 -0.582544 19 6 0 -0.655614 0.720172 -1.368760 20 1 0 -1.071811 1.435483 -0.660023 21 6 0 -0.067262 1.140191 -2.674242 22 6 0 -0.059830 -1.132592 -2.605046 23 8 0 0.277352 -0.018051 -3.400681 24 8 0 0.161169 2.211128 -3.209361 25 8 0 0.191585 -2.231389 -3.068350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440962 0.000000 3 C 2.515320 2.679914 0.000000 4 C 1.583836 2.513217 1.441664 0.000000 5 H 1.124896 2.119210 3.187037 2.156672 0.000000 6 H 1.120453 2.128464 3.290348 2.221875 1.817787 7 H 2.155443 3.204775 2.119102 1.125133 2.136084 8 H 2.221762 3.271421 2.130968 1.119878 2.883671 9 C 2.486322 1.440568 2.515542 2.954308 2.870840 10 H 3.432628 2.129429 3.269708 3.929750 3.903469 11 H 2.886445 2.120630 3.210352 3.441339 2.824031 12 C 2.938833 2.514743 1.440601 2.481941 3.386239 13 H 3.938648 3.296865 2.132498 3.435452 4.474371 14 H 3.373147 3.175624 2.116701 2.854030 3.467515 15 H 3.417506 3.561121 1.095370 2.204618 4.189111 16 H 2.200321 1.095852 3.555028 3.400852 2.909742 17 C 3.419888 2.671333 3.267941 3.699690 4.485171 18 H 3.804360 2.686252 3.803807 4.321430 4.744501 19 C 3.741396 3.302582 2.676867 3.418268 4.813544 20 H 4.374795 3.853327 2.717445 3.826536 5.357071 21 C 3.926502 3.990269 3.120761 3.409873 5.013343 22 C 3.383687 3.086208 3.940418 3.855078 4.457783 23 O 3.733418 3.878660 3.867733 3.705808 4.815351 24 O 4.685617 4.983383 3.582641 3.835928 5.691596 25 O 3.753142 3.499296 4.905505 4.574286 4.686174 6 7 8 9 10 6 H 0.000000 7 H 2.866031 0.000000 8 H 2.324657 1.815456 0.000000 9 C 3.434230 3.436389 3.932512 0.000000 10 H 4.236981 4.511031 4.817977 1.119394 0.000000 11 H 3.909948 3.586262 4.517572 1.125026 1.814554 12 C 3.933555 2.874043 3.431265 1.586440 2.225654 13 H 4.855055 3.898008 4.244799 2.222953 2.329613 14 H 4.460632 2.795110 3.889001 2.155672 2.891397 15 H 3.990978 2.900083 2.417281 3.414023 3.959992 16 H 2.405028 4.194052 3.946577 2.213956 2.430906 17 C 3.492920 4.781505 3.869591 3.190736 3.082332 18 H 4.007483 5.318096 4.696665 2.970601 2.521380 19 C 3.940214 4.484456 3.461106 3.532292 3.569582 20 H 4.773544 4.768751 4.002405 3.671753 3.594703 21 C 3.804457 4.472653 2.963883 4.555547 4.830982 22 C 2.967723 4.945200 3.699984 4.100883 4.224923 23 O 3.238759 4.779833 3.174273 4.828419 5.127619 24 O 4.552899 4.752066 3.159830 5.472781 5.836465 25 O 3.090248 5.579631 4.412558 4.708708 4.824799 11 12 13 14 15 11 H 0.000000 12 C 2.155128 0.000000 13 H 2.855179 1.118918 0.000000 14 H 2.131013 1.125306 1.815988 0.000000 15 H 4.206840 2.214126 2.434453 2.919876 0.000000 16 H 2.913136 3.422466 4.008321 4.186218 4.276131 17 C 4.288444 3.526377 3.618798 4.622634 3.355562 18 H 4.006913 3.645133 3.624713 4.698928 4.043151 19 C 4.637698 3.228154 3.163980 4.324275 2.354312 20 H 4.730450 3.039112 2.631306 4.087953 2.192758 21 C 5.592541 4.151940 4.308987 5.135677 2.624223 22 C 5.092443 4.529030 4.863933 5.541585 4.047769 23 O 5.818546 4.837315 5.183031 5.805878 3.697184 24 O 6.450834 4.794857 4.926973 5.659781 2.833035 25 O 5.572223 5.413095 5.845047 6.354779 5.150792 16 17 18 19 20 16 H 0.000000 17 C 2.355227 0.000000 18 H 2.178784 1.089564 0.000000 19 C 3.384317 1.359242 2.217562 0.000000 20 H 4.085289 2.218448 2.745923 1.089586 0.000000 21 C 4.079000 2.306307 3.376697 1.492265 2.270108 22 C 2.587224 1.492329 2.272352 2.305666 3.376718 23 O 3.695686 2.355097 3.384250 2.354591 3.382928 24 O 5.199585 3.510342 4.564606 2.505572 2.936151 25 O 2.745508 2.506028 2.940696 3.509710 4.565321 21 22 23 24 25 21 C 0.000000 22 C 2.273848 0.000000 23 O 1.409963 1.410294 0.000000 24 O 1.218785 3.405069 2.240388 0.000000 25 O 3.404391 1.218694 2.239792 4.444858 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333926 0.800647 1.436034 2 6 0 1.447320 1.319762 0.096618 3 6 0 1.389357 -1.359037 0.147807 4 6 0 1.278583 -0.781970 1.464286 5 1 0 2.246692 1.056708 2.041576 6 1 0 0.437088 1.212005 1.966960 7 1 0 2.156950 -1.076615 2.102707 8 1 0 0.345388 -1.110739 1.988867 9 6 0 2.405019 0.735034 -0.806789 10 1 0 2.246242 1.073656 -1.861856 11 1 0 3.455259 1.008509 -0.510323 12 6 0 2.392178 -0.850433 -0.752750 13 1 0 2.274607 -1.254659 -1.789455 14 1 0 3.422710 -1.118800 -0.389022 15 1 0 0.701354 -2.152653 -0.163097 16 1 0 0.777748 2.122225 -0.232952 17 6 0 -0.750870 0.662052 -1.271373 18 1 0 -0.259361 1.330315 -1.977768 19 6 0 -0.793223 -0.696409 -1.253223 20 1 0 -0.347472 -1.413954 -1.941432 21 6 0 -1.707353 -1.111269 -0.149089 22 6 0 -1.623395 1.160948 -0.168264 23 8 0 -2.197009 0.049699 0.483673 24 8 0 -2.095049 -2.179989 0.290192 25 8 0 -1.918749 2.261297 0.264418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1531861 0.7215104 0.5913202 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.5420702684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001533 -0.000698 -0.001696 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.692578133658E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057863 0.000089471 0.000052663 2 6 -0.000497566 -0.000057815 -0.000269184 3 6 0.000293932 0.000401205 0.000289969 4 6 -0.000100097 -0.000142031 -0.000063100 5 1 0.000007198 0.000040287 0.000004677 6 1 0.000187452 0.000126494 0.000116487 7 1 -0.000027064 -0.000113657 0.000099804 8 1 -0.000132053 0.000187725 -0.000168283 9 6 0.000029912 0.000033227 0.000009498 10 1 0.000031142 -0.000001266 0.000082556 11 1 0.000068241 0.000018913 -0.000051859 12 6 -0.000061858 0.000054636 -0.000002036 13 1 -0.000036003 -0.000011748 -0.000085606 14 1 -0.000058247 0.000000779 0.000054510 15 1 -0.000027975 -0.000260966 -0.000397890 16 1 0.000162680 -0.000183413 0.000107562 17 6 0.000555513 0.000127767 0.000067005 18 1 -0.000109109 -0.000010959 -0.000073050 19 6 -0.000314584 -0.000105576 0.000054680 20 1 0.000101613 -0.000096930 0.000147670 21 6 0.000127756 0.000204017 0.000047927 22 6 -0.000254106 0.000084895 -0.000076598 23 8 0.000099786 0.000018207 0.000057151 24 8 0.000116503 -0.000188038 0.000138269 25 8 -0.000220931 -0.000215224 -0.000142823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555513 RMS 0.000165286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335825 RMS 0.000094894 Search for a saddle point. Step number 90 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 87 88 89 90 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00463 0.00017 0.00167 0.00205 0.00555 Eigenvalues --- 0.00873 0.01042 0.01503 0.01921 0.02088 Eigenvalues --- 0.02415 0.02785 0.03090 0.03210 0.03437 Eigenvalues --- 0.03669 0.03739 0.03850 0.04053 0.04478 Eigenvalues --- 0.04583 0.04961 0.05045 0.05473 0.05669 Eigenvalues --- 0.06101 0.06402 0.06599 0.06920 0.07328 Eigenvalues --- 0.07545 0.07961 0.08566 0.09305 0.09977 Eigenvalues --- 0.11204 0.12641 0.13040 0.14602 0.16864 Eigenvalues --- 0.17575 0.20782 0.23985 0.26422 0.28773 Eigenvalues --- 0.31094 0.31643 0.31792 0.31965 0.33063 Eigenvalues --- 0.33676 0.34301 0.34957 0.35289 0.35404 Eigenvalues --- 0.35867 0.37713 0.37918 0.38841 0.39501 Eigenvalues --- 0.42340 0.46584 0.46985 0.48690 0.57245 Eigenvalues --- 0.60267 0.72176 1.19228 1.20320 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D49 D41 1 0.55484 0.38757 -0.20651 -0.20056 0.20039 D40 A18 D50 D42 D5 1 0.18381 -0.17889 -0.16963 0.16939 -0.13825 RFO step: Lambda0=5.461804689D-08 Lambda=-1.05229859D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01391995 RMS(Int)= 0.00011654 Iteration 2 RMS(Cart)= 0.00014221 RMS(Int)= 0.00003120 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72302 0.00026 0.00000 -0.00004 -0.00004 2.72298 R2 2.99302 -0.00004 0.00000 -0.00010 -0.00010 2.99292 R3 2.12574 0.00000 0.00000 0.00010 0.00010 2.12584 R4 2.11735 -0.00014 0.00000 -0.00052 -0.00052 2.11683 R5 2.72228 0.00005 0.00000 0.00046 0.00045 2.72273 R6 2.07086 0.00000 0.00000 -0.00013 -0.00013 2.07073 R7 5.04809 0.00009 0.00000 0.00392 0.00391 5.05200 R8 2.72435 -0.00019 0.00000 0.00024 0.00025 2.72460 R9 2.72234 -0.00002 0.00000 -0.00018 -0.00018 2.72216 R10 2.06995 0.00000 0.00000 -0.00003 -0.00003 2.06992 R11 5.05855 -0.00026 0.00000 -0.00936 -0.00936 5.04919 R12 2.12619 -0.00001 0.00000 0.00003 0.00003 2.12623 R13 2.11626 0.00021 0.00000 0.00030 0.00030 2.11657 R14 2.11535 0.00000 0.00000 0.00012 0.00012 2.11547 R15 2.12599 0.00000 0.00000 -0.00005 -0.00005 2.12594 R16 2.99794 0.00003 0.00000 -0.00012 -0.00013 2.99781 R17 2.11445 0.00000 0.00000 -0.00014 -0.00014 2.11431 R18 2.12652 0.00000 0.00000 0.00006 0.00006 2.12658 R19 2.05898 0.00000 0.00000 -0.00002 -0.00002 2.05896 R20 2.56860 -0.00006 0.00000 -0.00009 -0.00008 2.56851 R21 2.82009 -0.00001 0.00000 -0.00011 -0.00012 2.81998 R22 2.05902 -0.00001 0.00000 0.00000 0.00000 2.05902 R23 2.81997 -0.00003 0.00000 0.00008 0.00008 2.82005 R24 2.66444 0.00002 0.00000 -0.00014 -0.00014 2.66430 R25 2.30317 -0.00020 0.00000 0.00003 0.00003 2.30320 R26 2.66507 -0.00002 0.00000 0.00013 0.00013 2.66520 R27 2.30300 0.00020 0.00000 -0.00004 -0.00004 2.30296 A1 1.95985 0.00001 0.00000 -0.00084 -0.00102 1.95882 A2 1.93319 0.00005 0.00000 -0.00098 -0.00094 1.93225 A3 1.95108 0.00008 0.00000 0.00214 0.00219 1.95327 A4 1.81956 -0.00003 0.00000 0.00089 0.00094 1.82050 A5 1.90756 -0.00008 0.00000 -0.00139 -0.00132 1.90623 A6 1.88687 -0.00004 0.00000 0.00009 0.00006 1.88693 A7 2.08175 -0.00013 0.00000 -0.00173 -0.00176 2.07999 A8 2.08894 0.00008 0.00000 0.00094 0.00097 2.08992 A9 1.89923 0.00003 0.00000 0.00920 0.00917 1.90840 A10 2.11161 0.00005 0.00000 0.00072 0.00073 2.11233 A11 1.69710 -0.00002 0.00000 -0.00723 -0.00721 1.68990 A12 1.07412 0.00010 0.00000 -0.00213 -0.00211 1.07201 A13 2.07489 0.00006 0.00000 -0.00002 -0.00007 2.07482 A14 2.09548 -0.00010 0.00000 -0.00035 -0.00031 2.09516 A15 1.89252 0.00003 0.00000 -0.00649 -0.00651 1.88601 A16 2.11249 0.00004 0.00000 0.00045 0.00045 2.11294 A17 1.72440 -0.00009 0.00000 0.00490 0.00492 1.72932 A18 1.06863 -0.00004 0.00000 0.00412 0.00413 1.07275 A19 1.96167 0.00004 0.00000 0.00067 0.00049 1.96216 A20 1.81782 -0.00004 0.00000 -0.00120 -0.00115 1.81667 A21 1.90797 0.00006 0.00000 0.00202 0.00209 1.91006 A22 1.93193 -0.00005 0.00000 0.00043 0.00048 1.93241 A23 1.95440 -0.00008 0.00000 -0.00141 -0.00136 1.95304 A24 1.88374 0.00007 0.00000 -0.00051 -0.00054 1.88321 A25 1.95411 -0.00002 0.00000 -0.00060 -0.00056 1.95355 A26 1.93552 0.00002 0.00000 0.00075 0.00078 1.93630 A27 1.95941 0.00003 0.00000 -0.00020 -0.00034 1.95908 A28 1.88310 0.00001 0.00000 -0.00053 -0.00055 1.88256 A29 1.91057 0.00001 0.00000 0.00102 0.00107 1.91164 A30 1.81472 -0.00004 0.00000 -0.00043 -0.00039 1.81433 A31 1.96033 0.00000 0.00000 -0.00008 -0.00021 1.96012 A32 1.95898 0.00002 0.00000 0.00083 0.00087 1.95985 A33 1.92968 -0.00001 0.00000 -0.00069 -0.00066 1.92903 A34 1.90745 -0.00002 0.00000 -0.00096 -0.00091 1.90654 A35 1.81516 0.00001 0.00000 0.00022 0.00026 1.81541 A36 1.88551 0.00000 0.00000 0.00064 0.00063 1.88614 A37 1.37942 0.00014 0.00000 -0.00001 0.00000 1.37942 A38 1.83887 -0.00019 0.00000 -0.00568 -0.00571 1.83316 A39 1.59107 0.00019 0.00000 0.00775 0.00777 1.59883 A40 2.25970 -0.00003 0.00000 0.00023 0.00023 2.25993 A41 2.13879 -0.00005 0.00000 -0.00048 -0.00049 2.13830 A42 1.88181 0.00007 0.00000 0.00011 0.00012 1.88193 A43 1.80183 0.00023 0.00000 0.00606 0.00604 1.80786 A44 1.40403 -0.00017 0.00000 -0.00465 -0.00464 1.39939 A45 1.61420 -0.00015 0.00000 0.00013 0.00014 1.61434 A46 2.26138 0.00003 0.00000 -0.00024 -0.00022 2.26116 A47 1.88264 -0.00004 0.00000 -0.00010 -0.00011 1.88253 A48 2.13515 0.00003 0.00000 0.00025 0.00024 2.13539 A49 1.89218 0.00003 0.00000 0.00008 0.00009 1.89227 A50 2.35367 0.00001 0.00000 -0.00007 -0.00007 2.35360 A51 2.03734 -0.00004 0.00000 -0.00001 -0.00002 2.03732 A52 1.89240 -0.00004 0.00000 -0.00003 -0.00003 1.89237 A53 2.35460 -0.00004 0.00000 -0.00007 -0.00007 2.35453 A54 2.03615 0.00008 0.00000 0.00011 0.00011 2.03627 A55 1.87559 -0.00001 0.00000 -0.00005 -0.00005 1.87554 D1 -0.80971 -0.00001 0.00000 -0.01918 -0.01915 -0.82886 D2 2.28723 0.00005 0.00000 -0.02075 -0.02074 2.26648 D3 1.11185 -0.00009 0.00000 -0.02278 -0.02277 1.08908 D4 1.21669 -0.00001 0.00000 -0.01922 -0.01921 1.19747 D5 -1.96956 0.00005 0.00000 -0.02078 -0.02080 -1.99037 D6 3.13825 -0.00009 0.00000 -0.02281 -0.02284 3.11541 D7 -2.96103 0.00003 0.00000 -0.01833 -0.01830 -2.97933 D8 0.13590 0.00009 0.00000 -0.01990 -0.01989 0.11601 D9 -1.03947 -0.00005 0.00000 -0.02193 -0.02192 -1.06139 D10 0.02689 0.00007 0.00000 0.03266 0.03266 0.05955 D11 2.11903 0.00001 0.00000 0.03280 0.03278 2.15181 D12 -2.15457 0.00010 0.00000 0.03250 0.03251 -2.12206 D13 -2.06687 0.00003 0.00000 0.03373 0.03374 -2.03313 D14 0.02526 -0.00004 0.00000 0.03387 0.03387 0.05913 D15 2.03485 0.00005 0.00000 0.03357 0.03359 2.06845 D16 2.20244 0.00013 0.00000 0.03380 0.03379 2.23622 D17 -1.98861 0.00006 0.00000 0.03393 0.03391 -1.95470 D18 0.02098 0.00015 0.00000 0.03364 0.03364 0.05461 D19 2.93063 0.00001 0.00000 -0.01176 -0.01179 2.91884 D20 -1.24821 0.00001 0.00000 -0.01232 -0.01233 -1.26054 D21 0.77337 -0.00001 0.00000 -0.01250 -0.01252 0.76085 D22 -0.16571 -0.00006 0.00000 -0.01018 -0.01018 -0.17589 D23 1.93863 -0.00006 0.00000 -0.01074 -0.01072 1.92791 D24 -2.32297 -0.00008 0.00000 -0.01092 -0.01091 -2.33388 D25 0.89984 0.00004 0.00000 -0.01728 -0.01729 0.88255 D26 3.00418 0.00005 0.00000 -0.01785 -0.01783 2.98635 D27 -1.25743 0.00002 0.00000 -0.01802 -0.01802 -1.27544 D28 3.00368 0.00007 0.00000 0.00063 0.00067 3.00435 D29 -1.04216 0.00008 0.00000 0.00104 0.00110 -1.04106 D30 0.85753 0.00018 0.00000 0.00280 0.00284 0.86037 D31 -1.10943 -0.00007 0.00000 -0.00138 -0.00141 -1.11084 D32 1.12792 -0.00007 0.00000 -0.00097 -0.00098 1.12694 D33 3.02761 0.00004 0.00000 0.00080 0.00076 3.02837 D34 1.00993 -0.00002 0.00000 0.00388 0.00388 1.01381 D35 -3.03591 -0.00002 0.00000 0.00429 0.00431 -3.03160 D36 -1.13622 0.00009 0.00000 0.00605 0.00605 -1.13017 D37 0.78570 -0.00004 0.00000 -0.01877 -0.01879 0.76692 D38 -1.23885 0.00002 0.00000 -0.01797 -0.01797 -1.25681 D39 2.94146 0.00002 0.00000 -0.01666 -0.01669 2.92477 D40 -2.32858 0.00007 0.00000 -0.02190 -0.02190 -2.35047 D41 1.93006 0.00013 0.00000 -0.02110 -0.02108 1.90898 D42 -0.17282 0.00013 0.00000 -0.01979 -0.01980 -0.19262 D43 -1.16200 0.00002 0.00000 -0.02032 -0.02032 -1.18232 D44 3.09664 0.00008 0.00000 -0.01952 -0.01950 3.07713 D45 0.99376 0.00008 0.00000 -0.01821 -0.01823 0.97553 D46 -0.82148 0.00002 0.00000 -0.01298 -0.01295 -0.83442 D47 -2.97902 0.00004 0.00000 -0.01228 -0.01225 -2.99127 D48 1.19749 0.00003 0.00000 -0.01319 -0.01318 1.18432 D49 2.29253 -0.00009 0.00000 -0.00983 -0.00982 2.28271 D50 0.13498 -0.00008 0.00000 -0.00913 -0.00912 0.12586 D51 -1.97169 -0.00008 0.00000 -0.01004 -0.01005 -1.98174 D52 1.21702 0.00003 0.00000 -0.01755 -0.01756 1.19946 D53 -0.94053 0.00004 0.00000 -0.01685 -0.01685 -0.95739 D54 -3.04720 0.00003 0.00000 -0.01776 -0.01778 -3.06498 D55 1.05204 -0.00003 0.00000 -0.00124 -0.00129 1.05075 D56 -2.98652 -0.00004 0.00000 -0.00243 -0.00247 -2.98898 D57 -0.85051 0.00003 0.00000 -0.00194 -0.00198 -0.85249 D58 -1.12138 -0.00007 0.00000 -0.00101 -0.00099 -1.12237 D59 1.12325 -0.00007 0.00000 -0.00220 -0.00217 1.12108 D60 -3.02393 -0.00001 0.00000 -0.00171 -0.00169 -3.02562 D61 3.05559 -0.00017 0.00000 0.00175 0.00174 3.05733 D62 -0.98296 -0.00017 0.00000 0.00056 0.00056 -0.98241 D63 1.15304 -0.00011 0.00000 0.00105 0.00104 1.15408 D64 0.04057 -0.00008 0.00000 0.02678 0.02678 0.06734 D65 2.22661 -0.00007 0.00000 0.02708 0.02707 2.25369 D66 -2.04652 -0.00007 0.00000 0.02751 0.02752 -2.01900 D67 -2.14084 -0.00008 0.00000 0.02694 0.02695 -2.11389 D68 0.04521 -0.00007 0.00000 0.02724 0.02724 0.07245 D69 2.05525 -0.00007 0.00000 0.02767 0.02769 2.08295 D70 2.13391 -0.00007 0.00000 0.02731 0.02730 2.16121 D71 -1.96323 -0.00006 0.00000 0.02762 0.02760 -1.93563 D72 0.04682 -0.00006 0.00000 0.02804 0.02804 0.07486 D73 -0.00025 0.00004 0.00000 0.00316 0.00316 0.00291 D74 -1.54420 0.00007 0.00000 0.00435 0.00435 -1.53985 D75 1.69353 -0.00006 0.00000 0.00542 0.00542 1.69894 D76 1.54122 0.00006 0.00000 -0.00144 -0.00145 1.53978 D77 -0.00274 0.00009 0.00000 -0.00025 -0.00025 -0.00298 D78 -3.04819 -0.00004 0.00000 0.00082 0.00082 -3.04738 D79 -1.68164 -0.00012 0.00000 -0.00336 -0.00336 -1.68501 D80 3.05759 -0.00009 0.00000 -0.00217 -0.00217 3.05542 D81 0.01213 -0.00022 0.00000 -0.00110 -0.00110 0.01103 D82 -1.87659 0.00033 0.00000 0.00403 0.00404 -1.87255 D83 1.25636 0.00027 0.00000 0.00528 0.00529 1.26165 D84 3.05018 0.00005 0.00000 -0.00104 -0.00104 3.04914 D85 -0.10006 -0.00002 0.00000 0.00021 0.00021 -0.09984 D86 -0.01701 0.00021 0.00000 0.00068 0.00068 -0.01633 D87 3.11595 0.00014 0.00000 0.00193 0.00193 3.11787 D88 1.82502 0.00034 0.00000 0.00762 0.00760 1.83262 D89 -1.31828 0.00026 0.00000 0.00808 0.00806 -1.31021 D90 -0.00343 0.00015 0.00000 0.00117 0.00118 -0.00225 D91 3.13646 0.00008 0.00000 0.00163 0.00164 3.13810 D92 -3.05734 0.00004 0.00000 0.00218 0.00218 -3.05516 D93 0.08255 -0.00004 0.00000 0.00264 0.00264 0.08519 D94 -0.00729 -0.00002 0.00000 -0.00073 -0.00073 -0.00802 D95 3.13566 0.00004 0.00000 -0.00109 -0.00110 3.13456 D96 0.01456 -0.00011 0.00000 0.00007 0.00007 0.01463 D97 -3.12018 -0.00006 0.00000 -0.00093 -0.00092 -3.12110 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.065776 0.001800 NO RMS Displacement 0.013918 0.001200 NO Predicted change in Energy=-5.390117D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.698437 -0.799118 -0.646382 2 6 0 1.537282 -1.317318 0.031479 3 6 0 1.568835 1.361979 -0.027605 4 6 0 2.692393 0.782888 -0.721176 5 1 0 3.635766 -1.046869 -0.075823 6 1 0 2.799751 -1.216795 -1.680827 7 1 0 3.660083 1.083870 -0.232350 8 1 0 2.733187 1.105532 -1.792961 9 6 0 1.141552 -0.737628 1.289767 10 1 0 0.115052 -1.063110 1.595616 11 1 0 1.854747 -1.030037 2.109202 12 6 0 1.211318 0.847079 1.269359 13 1 0 0.240719 1.263580 1.638520 14 1 0 2.007367 1.094593 2.025289 15 1 0 0.988750 2.163909 -0.496866 16 1 0 0.945227 -2.112641 -0.435073 17 6 0 -0.659829 -0.642673 -1.334043 18 1 0 -1.078684 -1.316501 -0.587285 19 6 0 -0.652424 0.716157 -1.364784 20 1 0 -1.065494 1.428605 -0.651349 21 6 0 -0.068140 1.141263 -2.670495 22 6 0 -0.066175 -1.131802 -2.612788 23 8 0 0.270139 -0.014047 -3.404394 24 8 0 0.161587 2.214357 -3.200748 25 8 0 0.179318 -2.228937 -3.083106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440939 0.000000 3 C 2.515794 2.680134 0.000000 4 C 1.583784 2.512297 1.441794 0.000000 5 H 1.124946 2.118558 3.174441 2.157416 0.000000 6 H 1.120177 2.129771 3.301268 2.220628 1.817646 7 H 2.154491 3.215835 2.119571 1.125152 2.136619 8 H 2.223408 3.260211 2.130250 1.120039 2.897593 9 C 2.485225 1.440809 2.515231 2.959893 2.860344 10 H 3.430761 2.129292 3.260275 3.926567 3.897358 11 H 2.891086 2.121378 3.220160 3.464014 2.818980 12 C 2.931134 2.514600 1.440505 2.481921 3.357752 13 H 3.939019 3.305251 2.132966 3.436558 4.450111 14 H 3.346870 3.164423 2.116171 2.847717 3.413534 15 H 3.424166 3.563562 1.095352 2.204525 4.182471 16 H 2.200849 1.095782 3.553575 3.393896 2.916149 17 C 3.431516 2.673405 3.269916 3.693944 4.494288 18 H 3.812849 2.688149 3.807473 4.318145 4.749771 19 C 3.747056 3.298391 2.671914 3.406829 4.812303 20 H 4.373780 3.844579 2.707986 3.813600 5.344254 21 C 3.939043 3.990321 3.116612 3.398355 5.023859 22 C 3.408887 3.098006 3.946565 3.854080 4.488627 23 O 3.757605 3.887080 3.870757 3.701631 4.844951 24 O 4.694829 4.981220 3.574315 3.821303 5.698304 25 O 3.785230 3.517919 4.915436 4.578793 4.731603 6 7 8 9 10 6 H 0.000000 7 H 2.851547 0.000000 8 H 2.325985 1.815245 0.000000 9 C 3.435645 3.460880 3.928582 0.000000 10 H 4.238669 4.529705 4.800011 1.119457 0.000000 11 H 3.910528 3.634654 4.534225 1.125000 1.814222 12 C 3.935262 2.882299 3.429386 1.586374 2.226447 13 H 4.870212 3.901858 4.244106 2.222152 2.330476 14 H 4.439108 2.797948 3.886640 2.155844 2.901923 15 H 4.013807 2.893522 2.417247 3.410912 3.944044 16 H 2.407011 4.198717 3.923939 2.214560 2.431955 17 C 3.523999 4.780828 3.844397 3.184080 3.059430 18 H 4.030884 5.323877 4.674426 2.964433 2.500854 19 C 3.969093 4.473851 3.434722 3.518307 3.538189 20 H 4.795632 4.756625 3.979653 3.651239 3.556850 21 C 3.842483 4.455052 2.935775 4.547225 4.805468 22 C 3.014847 4.945775 3.676168 4.104134 4.212865 23 O 3.288802 4.770640 3.149092 4.828879 5.111232 24 O 4.587251 4.725342 3.134403 5.462533 5.809395 25 O 3.139663 5.587238 4.393792 4.719312 4.822211 11 12 13 14 15 11 H 0.000000 12 C 2.154740 0.000000 13 H 2.843819 1.118845 0.000000 14 H 2.131758 1.125339 1.816368 0.000000 15 H 4.212224 2.214300 2.435162 2.922718 0.000000 16 H 2.910772 3.425761 4.024299 4.179458 4.277218 17 C 4.281247 3.535287 3.644299 4.627866 3.360890 18 H 3.994761 3.656818 3.654018 4.707720 4.049162 19 C 4.626411 3.229456 3.180756 4.325540 2.354299 20 H 4.710984 3.034990 2.641387 4.088818 2.187341 21 C 5.590844 4.152831 4.321801 5.134227 2.624402 22 C 5.098773 4.540818 4.889341 5.546906 4.056071 23 O 5.826058 4.844721 5.202324 5.807624 3.703190 24 O 6.448911 4.790953 4.932418 5.654399 2.828024 25 O 5.586097 5.428706 5.873260 6.362649 5.161484 16 17 18 19 20 16 H 0.000000 17 C 2.354816 0.000000 18 H 2.180188 1.089555 0.000000 19 C 3.379193 1.359198 2.217634 0.000000 20 H 4.078014 2.218294 2.745885 1.089587 0.000000 21 C 4.075771 2.306215 3.376620 1.492308 2.270293 22 C 2.593727 1.492268 2.271993 2.305679 3.376621 23 O 3.698203 2.355072 3.384053 2.354640 3.382961 24 O 5.194801 3.510261 4.564584 2.505590 2.936422 25 O 2.759025 2.505917 2.940106 3.509701 4.565152 21 22 23 24 25 21 C 0.000000 22 C 2.273798 0.000000 23 O 1.409887 1.410363 0.000000 24 O 1.218801 3.405049 2.240322 0.000000 25 O 3.404369 1.218675 2.239913 4.444887 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.351311 0.800124 1.439844 2 6 0 1.446928 1.323944 0.100898 3 6 0 1.393053 -1.355316 0.143094 4 6 0 1.272790 -0.781580 1.460339 5 1 0 2.279689 1.040020 2.028120 6 1 0 0.471369 1.220180 1.991253 7 1 0 2.138319 -1.090362 2.109553 8 1 0 0.328428 -1.101318 1.970667 9 6 0 2.396059 0.743155 -0.814396 10 1 0 2.216870 1.074475 -1.868580 11 1 0 3.448378 1.028446 -0.537163 12 6 0 2.399884 -0.841910 -0.750080 13 1 0 2.298099 -1.253107 -1.785633 14 1 0 3.429015 -1.096885 -0.372900 15 1 0 0.710784 -2.152024 -0.172439 16 1 0 0.770666 2.124518 -0.219243 17 6 0 -0.754933 0.667800 -1.265989 18 1 0 -0.267571 1.342159 -1.969443 19 6 0 -0.786764 -0.690953 -1.251950 20 1 0 -0.334417 -1.402774 -1.941800 21 6 0 -1.700389 -1.116033 -0.151233 22 6 0 -1.635148 1.156790 -0.164638 23 8 0 -2.201776 0.039191 0.482686 24 8 0 -2.079774 -2.189044 0.284875 25 8 0 -1.941747 2.253671 0.268973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1535045 0.7203002 0.5903741 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.4371449449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001318 -0.000343 -0.001906 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.693323443693E-02 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057001 0.000069150 -0.000013524 2 6 -0.000413738 -0.000005381 -0.000271536 3 6 0.000252729 0.000413566 0.000297839 4 6 -0.000026898 -0.000204627 -0.000055729 5 1 -0.000004789 0.000042467 0.000020231 6 1 0.000145782 0.000127934 0.000089054 7 1 -0.000009304 -0.000116093 0.000078257 8 1 -0.000139938 0.000150243 -0.000167103 9 6 -0.000051942 0.000029537 -0.000017247 10 1 0.000031733 -0.000009447 0.000088494 11 1 0.000077822 0.000016439 -0.000062343 12 6 -0.000079369 0.000046789 0.000045341 13 1 -0.000039018 -0.000017583 -0.000091226 14 1 -0.000067615 0.000014254 0.000063050 15 1 -0.000029592 -0.000246965 -0.000399770 16 1 0.000169977 -0.000167062 0.000094913 17 6 0.000556799 0.000012812 0.000067778 18 1 -0.000088190 -0.000007896 -0.000044852 19 6 -0.000351752 0.000040332 0.000064864 20 1 0.000072086 -0.000095177 0.000138719 21 6 0.000135326 0.000235664 0.000054165 22 6 -0.000239121 0.000064976 -0.000066804 23 8 0.000129583 -0.000020458 0.000079731 24 8 0.000107607 -0.000181307 0.000133060 25 8 -0.000195180 -0.000192168 -0.000125363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556799 RMS 0.000159448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315059 RMS 0.000085386 Search for a saddle point. Step number 91 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 88 89 90 91 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00464 0.00019 0.00167 0.00205 0.00555 Eigenvalues --- 0.00873 0.01042 0.01503 0.01921 0.02088 Eigenvalues --- 0.02415 0.02785 0.03090 0.03210 0.03437 Eigenvalues --- 0.03669 0.03739 0.03850 0.04052 0.04479 Eigenvalues --- 0.04582 0.04962 0.05045 0.05471 0.05669 Eigenvalues --- 0.06100 0.06402 0.06599 0.06920 0.07327 Eigenvalues --- 0.07545 0.07960 0.08564 0.09305 0.09976 Eigenvalues --- 0.11199 0.12636 0.13035 0.14594 0.16863 Eigenvalues --- 0.17573 0.20780 0.23977 0.26420 0.28768 Eigenvalues --- 0.31093 0.31642 0.31791 0.31965 0.33063 Eigenvalues --- 0.33675 0.34299 0.34956 0.35287 0.35403 Eigenvalues --- 0.35867 0.37713 0.37916 0.38837 0.39499 Eigenvalues --- 0.42335 0.46572 0.46974 0.48682 0.57228 Eigenvalues --- 0.60264 0.72171 1.19227 1.20319 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 D49 1 0.55664 0.38688 0.20447 -0.20437 -0.19837 D40 A18 D42 D50 A12 1 0.18804 -0.17970 0.17316 -0.16768 -0.13700 RFO step: Lambda0=1.675480987D-07 Lambda=-8.48355060D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01095892 RMS(Int)= 0.00007081 Iteration 2 RMS(Cart)= 0.00008665 RMS(Int)= 0.00001903 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72298 0.00022 0.00000 -0.00014 -0.00014 2.72284 R2 2.99292 -0.00008 0.00000 -0.00038 -0.00038 2.99253 R3 2.12584 0.00000 0.00000 0.00008 0.00008 2.12592 R4 2.11683 -0.00012 0.00000 -0.00037 -0.00037 2.11646 R5 2.72273 0.00006 0.00000 0.00019 0.00018 2.72292 R6 2.07073 -0.00001 0.00000 -0.00008 -0.00008 2.07065 R7 5.05200 0.00002 0.00000 0.00354 0.00354 5.05554 R8 2.72460 -0.00008 0.00000 0.00043 0.00043 2.72503 R9 2.72216 0.00002 0.00000 -0.00024 -0.00023 2.72193 R10 2.06992 0.00001 0.00000 0.00002 0.00002 2.06994 R11 5.04919 -0.00027 0.00000 -0.00171 -0.00170 5.04749 R12 2.12623 -0.00001 0.00000 -0.00005 -0.00005 2.12617 R13 2.11657 0.00020 0.00000 0.00026 0.00026 2.11683 R14 2.11547 0.00000 0.00000 0.00003 0.00003 2.11549 R15 2.12594 0.00000 0.00000 -0.00002 -0.00002 2.12592 R16 2.99781 0.00005 0.00000 0.00037 0.00037 2.99818 R17 2.11431 0.00000 0.00000 -0.00013 -0.00013 2.11418 R18 2.12658 0.00000 0.00000 -0.00003 -0.00003 2.12655 R19 2.05896 0.00001 0.00000 0.00003 0.00003 2.05899 R20 2.56851 0.00003 0.00000 0.00011 0.00011 2.56862 R21 2.81998 -0.00002 0.00000 -0.00011 -0.00012 2.81986 R22 2.05902 0.00000 0.00000 0.00003 0.00003 2.05905 R23 2.82005 -0.00003 0.00000 -0.00005 -0.00005 2.82001 R24 2.66430 0.00006 0.00000 0.00007 0.00007 2.66437 R25 2.30320 -0.00020 0.00000 -0.00001 -0.00001 2.30319 R26 2.66520 -0.00002 0.00000 0.00007 0.00007 2.66527 R27 2.30296 0.00018 0.00000 -0.00002 -0.00002 2.30294 A1 1.95882 0.00000 0.00000 -0.00093 -0.00104 1.95779 A2 1.93225 0.00004 0.00000 -0.00096 -0.00093 1.93132 A3 1.95327 0.00007 0.00000 0.00182 0.00185 1.95512 A4 1.82050 -0.00004 0.00000 0.00061 0.00064 1.82114 A5 1.90623 -0.00007 0.00000 -0.00103 -0.00100 1.90524 A6 1.88693 -0.00002 0.00000 0.00043 0.00042 1.88735 A7 2.07999 -0.00008 0.00000 -0.00075 -0.00076 2.07923 A8 2.08992 0.00005 0.00000 0.00047 0.00049 2.09040 A9 1.90840 0.00002 0.00000 0.01016 0.01015 1.91855 A10 2.11233 0.00003 0.00000 0.00022 0.00021 2.11254 A11 1.68990 -0.00004 0.00000 -0.00846 -0.00845 1.68144 A12 1.07201 0.00010 0.00000 -0.00222 -0.00220 1.06981 A13 2.07482 0.00006 0.00000 0.00027 0.00024 2.07506 A14 2.09516 -0.00011 0.00000 -0.00070 -0.00068 2.09448 A15 1.88601 0.00002 0.00000 -0.00314 -0.00315 1.88285 A16 2.11294 0.00004 0.00000 0.00041 0.00043 2.11337 A17 1.72932 -0.00009 0.00000 0.00078 0.00079 1.73011 A18 1.07275 -0.00005 0.00000 0.00157 0.00157 1.07433 A19 1.96216 0.00005 0.00000 0.00030 0.00020 1.96236 A20 1.81667 -0.00005 0.00000 -0.00081 -0.00078 1.81589 A21 1.91006 0.00005 0.00000 0.00123 0.00127 1.91133 A22 1.93241 -0.00003 0.00000 0.00093 0.00096 1.93337 A23 1.95304 -0.00007 0.00000 -0.00123 -0.00120 1.95184 A24 1.88321 0.00007 0.00000 -0.00040 -0.00041 1.88280 A25 1.95355 -0.00002 0.00000 -0.00012 -0.00009 1.95346 A26 1.93630 0.00000 0.00000 0.00042 0.00044 1.93674 A27 1.95908 0.00004 0.00000 -0.00030 -0.00039 1.95869 A28 1.88256 0.00001 0.00000 -0.00025 -0.00026 1.88230 A29 1.91164 0.00001 0.00000 0.00094 0.00097 1.91262 A30 1.81433 -0.00004 0.00000 -0.00072 -0.00070 1.81364 A31 1.96012 -0.00003 0.00000 -0.00054 -0.00062 1.95950 A32 1.95985 0.00002 0.00000 0.00064 0.00067 1.96051 A33 1.92903 0.00000 0.00000 -0.00003 -0.00001 1.92902 A34 1.90654 0.00000 0.00000 -0.00076 -0.00073 1.90581 A35 1.81541 0.00001 0.00000 0.00009 0.00011 1.81552 A36 1.88614 0.00000 0.00000 0.00058 0.00057 1.88671 A37 1.37942 0.00013 0.00000 0.00137 0.00138 1.38080 A38 1.83316 -0.00015 0.00000 -0.00458 -0.00460 1.82856 A39 1.59883 0.00012 0.00000 0.00442 0.00443 1.60326 A40 2.25993 -0.00003 0.00000 0.00007 0.00007 2.26000 A41 2.13830 -0.00005 0.00000 -0.00023 -0.00023 2.13807 A42 1.88193 0.00007 0.00000 0.00007 0.00007 1.88200 A43 1.80786 0.00017 0.00000 0.00444 0.00443 1.81230 A44 1.39939 -0.00012 0.00000 -0.00333 -0.00332 1.39607 A45 1.61434 -0.00017 0.00000 -0.00146 -0.00146 1.61289 A46 2.26116 0.00003 0.00000 -0.00031 -0.00030 2.26086 A47 1.88253 -0.00005 0.00000 0.00000 -0.00001 1.88252 A48 2.13539 0.00003 0.00000 0.00038 0.00038 2.13577 A49 1.89227 0.00001 0.00000 -0.00005 -0.00005 1.89222 A50 2.35360 0.00002 0.00000 -0.00002 -0.00002 2.35358 A51 2.03732 -0.00003 0.00000 0.00007 0.00007 2.03739 A52 1.89237 -0.00004 0.00000 -0.00005 -0.00005 1.89232 A53 2.35453 -0.00004 0.00000 -0.00012 -0.00011 2.35442 A54 2.03627 0.00008 0.00000 0.00017 0.00017 2.03644 A55 1.87554 0.00002 0.00000 0.00006 0.00006 1.87559 D1 -0.82886 0.00001 0.00000 -0.01392 -0.01391 -0.84277 D2 2.26648 0.00007 0.00000 -0.01558 -0.01558 2.25090 D3 1.08908 -0.00007 0.00000 -0.01788 -0.01788 1.07119 D4 1.19747 -0.00001 0.00000 -0.01436 -0.01436 1.18312 D5 -1.99037 0.00005 0.00000 -0.01602 -0.01603 -2.00640 D6 3.11541 -0.00008 0.00000 -0.01831 -0.01833 3.09708 D7 -2.97933 0.00004 0.00000 -0.01323 -0.01321 -2.99254 D8 0.11601 0.00010 0.00000 -0.01489 -0.01489 0.10113 D9 -1.06139 -0.00004 0.00000 -0.01719 -0.01719 -1.07858 D10 0.05955 0.00006 0.00000 0.02480 0.02479 0.08434 D11 2.15181 0.00001 0.00000 0.02557 0.02556 2.17737 D12 -2.12206 0.00008 0.00000 0.02525 0.02525 -2.09681 D13 -2.03313 0.00003 0.00000 0.02606 0.02607 -2.00706 D14 0.05913 -0.00001 0.00000 0.02684 0.02684 0.08597 D15 2.06845 0.00006 0.00000 0.02652 0.02653 2.09498 D16 2.23622 0.00010 0.00000 0.02572 0.02571 2.26193 D17 -1.95470 0.00006 0.00000 0.02649 0.02648 -1.92823 D18 0.05461 0.00013 0.00000 0.02617 0.02617 0.08079 D19 2.91884 0.00001 0.00000 -0.00955 -0.00956 2.90928 D20 -1.26054 0.00001 0.00000 -0.00965 -0.00965 -1.27019 D21 0.76085 -0.00002 0.00000 -0.01047 -0.01048 0.75037 D22 -0.17589 -0.00005 0.00000 -0.00787 -0.00788 -0.18376 D23 1.92791 -0.00005 0.00000 -0.00797 -0.00796 1.91995 D24 -2.33388 -0.00008 0.00000 -0.00879 -0.00879 -2.34267 D25 0.88255 0.00004 0.00000 -0.01581 -0.01582 0.86673 D26 2.98635 0.00004 0.00000 -0.01592 -0.01590 2.97045 D27 -1.27544 0.00001 0.00000 -0.01674 -0.01674 -1.29218 D28 3.00435 0.00005 0.00000 0.00227 0.00230 3.00665 D29 -1.04106 0.00005 0.00000 0.00276 0.00279 -1.03827 D30 0.86037 0.00014 0.00000 0.00357 0.00359 0.86396 D31 -1.11084 -0.00005 0.00000 0.00104 0.00101 -1.10983 D32 1.12694 -0.00005 0.00000 0.00153 0.00150 1.12844 D33 3.02837 0.00004 0.00000 0.00234 0.00230 3.03066 D34 1.01381 -0.00001 0.00000 0.00652 0.00652 1.02033 D35 -3.03160 -0.00001 0.00000 0.00700 0.00702 -3.02458 D36 -1.13017 0.00008 0.00000 0.00781 0.00781 -1.12235 D37 0.76692 -0.00005 0.00000 -0.01449 -0.01450 0.75241 D38 -1.25681 0.00001 0.00000 -0.01427 -0.01427 -1.27108 D39 2.92477 -0.00001 0.00000 -0.01358 -0.01359 2.91118 D40 -2.35047 0.00008 0.00000 -0.01358 -0.01358 -2.36405 D41 1.90898 0.00013 0.00000 -0.01336 -0.01334 1.89564 D42 -0.19262 0.00012 0.00000 -0.01266 -0.01267 -0.20529 D43 -1.18232 0.00002 0.00000 -0.01337 -0.01337 -1.19569 D44 3.07713 0.00007 0.00000 -0.01314 -0.01314 3.06400 D45 0.97553 0.00006 0.00000 -0.01245 -0.01246 0.96307 D46 -0.83442 0.00005 0.00000 -0.00984 -0.00983 -0.84425 D47 -2.99127 0.00006 0.00000 -0.00892 -0.00890 -3.00017 D48 1.18432 0.00005 0.00000 -0.01008 -0.01008 1.17424 D49 2.28271 -0.00007 0.00000 -0.01078 -0.01078 2.27193 D50 0.12586 -0.00007 0.00000 -0.00986 -0.00985 0.11601 D51 -1.98174 -0.00008 0.00000 -0.01102 -0.01103 -1.99276 D52 1.19946 0.00004 0.00000 -0.01304 -0.01304 1.18642 D53 -0.95739 0.00005 0.00000 -0.01212 -0.01212 -0.96950 D54 -3.06498 0.00004 0.00000 -0.01328 -0.01329 -3.07828 D55 1.05075 -0.00004 0.00000 -0.00144 -0.00146 1.04930 D56 -2.98898 -0.00004 0.00000 -0.00245 -0.00247 -2.99146 D57 -0.85249 0.00003 0.00000 -0.00161 -0.00163 -0.85412 D58 -1.12237 -0.00008 0.00000 -0.00082 -0.00081 -1.12318 D59 1.12108 -0.00007 0.00000 -0.00184 -0.00182 1.11925 D60 -3.02562 0.00000 0.00000 -0.00100 -0.00098 -3.02660 D61 3.05733 -0.00017 0.00000 -0.00066 -0.00066 3.05667 D62 -0.98241 -0.00017 0.00000 -0.00168 -0.00168 -0.98409 D63 1.15408 -0.00010 0.00000 -0.00084 -0.00083 1.15325 D64 0.06734 -0.00006 0.00000 0.02102 0.02102 0.08836 D65 2.25369 -0.00006 0.00000 0.02089 0.02089 2.27458 D66 -2.01900 -0.00005 0.00000 0.02128 0.02128 -1.99772 D67 -2.11389 -0.00007 0.00000 0.02069 0.02069 -2.09320 D68 0.07245 -0.00007 0.00000 0.02056 0.02057 0.09302 D69 2.08295 -0.00007 0.00000 0.02095 0.02096 2.10390 D70 2.16121 -0.00007 0.00000 0.02092 0.02091 2.18213 D71 -1.93563 -0.00007 0.00000 0.02080 0.02079 -1.91484 D72 0.07486 -0.00006 0.00000 0.02118 0.02118 0.09605 D73 0.00291 0.00003 0.00000 0.00145 0.00145 0.00436 D74 -1.53985 0.00004 0.00000 0.00225 0.00225 -1.53759 D75 1.69894 -0.00011 0.00000 0.00143 0.00144 1.70038 D76 1.53978 0.00008 0.00000 -0.00047 -0.00047 1.53930 D77 -0.00298 0.00009 0.00000 0.00034 0.00033 -0.00265 D78 -3.04738 -0.00006 0.00000 -0.00048 -0.00048 -3.04786 D79 -1.68501 -0.00007 0.00000 -0.00178 -0.00178 -1.68679 D80 3.05542 -0.00007 0.00000 -0.00098 -0.00098 3.05444 D81 0.01103 -0.00021 0.00000 -0.00179 -0.00179 0.00923 D82 -1.87255 0.00032 0.00000 0.00496 0.00497 -1.86758 D83 1.26165 0.00023 0.00000 0.00606 0.00607 1.26772 D84 3.04914 0.00007 0.00000 0.00045 0.00045 3.04959 D85 -0.09984 -0.00001 0.00000 0.00155 0.00155 -0.09830 D86 -0.01633 0.00021 0.00000 0.00164 0.00164 -0.01469 D87 3.11787 0.00012 0.00000 0.00274 0.00273 3.12061 D88 1.83262 0.00027 0.00000 0.00558 0.00558 1.83820 D89 -1.31021 0.00021 0.00000 0.00610 0.00609 -1.30412 D90 -0.00225 0.00015 0.00000 0.00139 0.00139 -0.00087 D91 3.13810 0.00009 0.00000 0.00190 0.00190 3.14000 D92 -3.05516 0.00001 0.00000 0.00068 0.00068 -3.05448 D93 0.08519 -0.00004 0.00000 0.00120 0.00120 0.08639 D94 -0.00802 -0.00001 0.00000 -0.00033 -0.00034 -0.00835 D95 3.13456 0.00003 0.00000 -0.00074 -0.00074 3.13382 D96 0.01463 -0.00011 0.00000 -0.00074 -0.00074 0.01389 D97 -3.12110 -0.00005 0.00000 -0.00161 -0.00161 -3.12271 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.055062 0.001800 NO RMS Displacement 0.010957 0.001200 NO Predicted change in Energy=-4.231043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.708019 -0.797501 -0.636201 2 6 0 1.540563 -1.316586 0.029899 3 6 0 1.570241 1.362665 -0.028528 4 6 0 2.690756 0.783364 -0.727300 5 1 0 3.637848 -1.032645 -0.048215 6 1 0 2.828888 -1.223713 -1.664840 7 1 0 3.661792 1.094840 -0.251934 8 1 0 2.718251 1.096479 -1.802476 9 6 0 1.133020 -0.737019 1.284579 10 1 0 0.099917 -1.054906 1.575888 11 1 0 1.832591 -1.037324 2.112842 12 6 0 1.217550 0.847222 1.269404 13 1 0 0.253410 1.270663 1.647278 14 1 0 2.021671 1.084560 2.020012 15 1 0 0.988606 2.164693 -0.495726 16 1 0 0.952294 -2.110815 -0.443166 17 6 0 -0.661013 -0.646144 -1.334164 18 1 0 -1.078773 -1.321808 -0.588431 19 6 0 -0.651804 0.712824 -1.360652 20 1 0 -1.061827 1.423352 -0.643530 21 6 0 -0.069832 1.141216 -2.666294 22 6 0 -0.073217 -1.132147 -2.616731 23 8 0 0.263522 -0.012321 -3.405288 24 8 0 0.161692 2.215666 -3.192992 25 8 0 0.166598 -2.228277 -3.092258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440865 0.000000 3 C 2.515973 2.680053 0.000000 4 C 1.583581 2.511192 1.442021 0.000000 5 H 1.124990 2.117859 3.164316 2.157783 0.000000 6 H 1.119984 2.130856 3.309238 2.219554 1.817800 7 H 2.153671 3.223976 2.120431 1.125123 2.137350 8 H 2.224288 3.250758 2.129712 1.120179 2.907964 9 C 2.484689 1.440906 2.514774 2.964079 2.852700 10 H 3.429547 2.129324 3.252792 3.923819 3.892963 11 H 2.895017 2.121772 3.227110 3.481056 2.815873 12 C 2.925396 2.514513 1.440382 2.482184 3.335845 13 H 3.939122 3.311576 2.133269 3.437548 4.431066 14 H 3.326964 3.155553 2.116045 2.843610 3.372261 15 H 3.427930 3.563740 1.095364 2.204317 4.176328 16 H 2.201051 1.095742 3.552302 3.388105 2.920725 17 C 3.443898 2.675276 3.273911 3.694067 4.503693 18 H 3.823215 2.691334 3.812763 4.319766 4.756254 19 C 3.754240 3.295241 2.671017 3.402766 4.813550 20 H 4.375383 3.838386 2.703645 3.807688 5.336035 21 C 3.949222 3.987935 3.113951 3.392433 5.032584 22 C 3.430708 3.105311 3.952700 3.857289 4.514330 23 O 3.776230 3.890046 3.873062 3.700838 4.867964 24 O 4.701078 4.976457 3.567275 3.811468 5.703052 25 O 3.812893 3.530840 4.924583 4.586325 4.769204 6 7 8 9 10 6 H 0.000000 7 H 2.840021 0.000000 8 H 2.326902 1.815063 0.000000 9 C 3.436846 3.480125 3.924867 0.000000 10 H 4.240058 4.544150 4.785130 1.119471 0.000000 11 H 3.911294 3.672092 4.546121 1.124989 1.814053 12 C 3.936365 2.889654 3.427926 1.586567 2.227359 13 H 4.881099 3.905764 4.243417 2.221723 2.331722 14 H 4.422426 2.802113 3.885457 2.156087 2.909931 15 H 4.029238 2.889628 2.416681 3.407386 3.930288 16 H 2.408535 4.201687 3.905517 2.214741 2.432708 17 C 3.552794 4.784234 3.830858 3.175630 3.035540 18 H 4.054392 5.331639 4.662554 2.956716 2.478875 19 C 3.994737 4.470157 3.420478 3.504981 3.509020 20 H 4.815360 4.751195 3.967240 3.633478 3.523808 21 C 3.872774 4.444807 2.919176 4.536962 4.779945 22 C 3.055601 4.949953 3.663615 4.102603 4.196903 23 O 3.328323 4.766308 3.134348 4.824528 5.091745 24 O 4.612864 4.707099 3.118030 5.450732 5.782964 25 O 3.183467 5.597047 4.385028 4.723826 4.813817 11 12 13 14 15 11 H 0.000000 12 C 2.154339 0.000000 13 H 2.835025 1.118775 0.000000 14 H 2.132313 1.125323 1.816676 0.000000 15 H 4.215429 2.214459 2.435625 2.926235 0.000000 16 H 2.908691 3.428299 4.036432 4.173875 4.275985 17 C 4.272345 3.540862 3.660507 4.630618 3.365267 18 H 3.981688 3.664606 3.673419 4.712465 4.054422 19 C 4.615235 3.229511 3.190335 4.326031 2.355199 20 H 4.693630 3.030974 2.645934 4.088667 2.185339 21 C 5.586178 4.151325 4.327602 5.132159 2.622815 22 C 5.099995 4.548189 4.905298 5.549930 4.061438 23 O 5.827724 4.847858 5.212924 5.807591 3.705494 24 O 6.444045 4.785441 4.932510 5.649277 2.821635 25 O 5.593475 5.439420 5.891801 6.368005 5.168738 16 17 18 19 20 16 H 0.000000 17 C 2.354124 0.000000 18 H 2.183773 1.089570 0.000000 19 C 3.374588 1.359257 2.217737 0.000000 20 H 4.072734 2.218206 2.745765 1.089602 0.000000 21 C 4.069735 2.306235 3.376679 1.492284 2.270513 22 C 2.594966 1.492207 2.271809 2.305735 3.376602 23 O 3.694895 2.355006 3.383962 2.354611 3.383048 24 O 5.187006 3.510277 4.564671 2.505550 2.936753 25 O 2.765648 2.505789 2.939692 3.509746 4.565051 21 22 23 24 25 21 C 0.000000 22 C 2.273906 0.000000 23 O 1.409924 1.410399 0.000000 24 O 1.218794 3.405160 2.240395 0.000000 25 O 3.404530 1.218662 2.240054 4.445087 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.366512 0.798309 1.444120 2 6 0 1.443868 1.327423 0.106156 3 6 0 1.398074 -1.352046 0.138325 4 6 0 1.273305 -0.782472 1.457205 5 1 0 2.307832 1.026738 2.016256 6 1 0 0.500590 1.222359 2.013965 7 1 0 2.130799 -1.101104 2.112248 8 1 0 0.322258 -1.097038 1.958563 9 6 0 2.384013 0.752562 -0.822216 10 1 0 2.185216 1.078982 -1.874425 11 1 0 3.437986 1.048256 -0.562781 12 6 0 2.404126 -0.832317 -0.751866 13 1 0 2.311698 -1.247648 -1.786572 14 1 0 3.433825 -1.075169 -0.368335 15 1 0 0.718629 -2.149966 -0.180264 16 1 0 0.760215 2.125753 -0.203583 17 6 0 -0.760023 0.672916 -1.261904 18 1 0 -0.276902 1.352740 -1.963044 19 6 0 -0.783037 -0.686111 -1.252220 20 1 0 -0.325556 -1.392530 -1.944259 21 6 0 -1.693600 -1.120622 -0.152681 22 6 0 -1.645041 1.152752 -0.160459 23 8 0 -2.203717 0.029376 0.483850 24 8 0 -2.064627 -2.197485 0.281094 25 8 0 -1.961126 2.246392 0.274490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1530427 0.7195150 0.5899509 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3596029941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001476 -0.000783 -0.001915 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.693922980031E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044904 0.000021757 0.000031776 2 6 -0.000433305 -0.000106120 -0.000238176 3 6 0.000313760 0.000337788 0.000282553 4 6 -0.000079427 -0.000109375 -0.000037973 5 1 0.000008236 0.000038667 0.000004662 6 1 0.000121485 0.000112480 0.000095348 7 1 -0.000014934 -0.000098621 0.000088274 8 1 -0.000133895 0.000150721 -0.000157854 9 6 0.000037571 0.000049182 -0.000011669 10 1 0.000031980 -0.000014772 0.000086422 11 1 0.000072439 0.000023088 -0.000052198 12 6 -0.000069511 0.000068192 0.000010412 13 1 -0.000042825 -0.000024542 -0.000086630 14 1 -0.000067023 0.000023564 0.000057621 15 1 -0.000028908 -0.000233942 -0.000376430 16 1 0.000163050 -0.000159893 0.000069305 17 6 0.000461395 0.000176110 0.000024304 18 1 -0.000055166 -0.000010420 -0.000037994 19 6 -0.000374919 -0.000054995 0.000107358 20 1 0.000064930 -0.000089896 0.000115672 21 6 0.000121557 0.000168526 0.000030759 22 6 -0.000204716 0.000077339 -0.000083906 23 8 0.000130340 -0.000006599 0.000084881 24 8 0.000103372 -0.000179095 0.000109868 25 8 -0.000170391 -0.000159145 -0.000116384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461395 RMS 0.000149307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269425 RMS 0.000078385 Search for a saddle point. Step number 92 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 89 90 91 92 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00464 0.00026 0.00167 0.00206 0.00554 Eigenvalues --- 0.00872 0.01042 0.01503 0.01921 0.02088 Eigenvalues --- 0.02415 0.02784 0.03089 0.03209 0.03437 Eigenvalues --- 0.03669 0.03739 0.03850 0.04052 0.04478 Eigenvalues --- 0.04581 0.04961 0.05045 0.05468 0.05669 Eigenvalues --- 0.06099 0.06401 0.06598 0.06919 0.07326 Eigenvalues --- 0.07544 0.07957 0.08561 0.09304 0.09974 Eigenvalues --- 0.11190 0.12630 0.13027 0.14580 0.16862 Eigenvalues --- 0.17570 0.20774 0.23963 0.26416 0.28763 Eigenvalues --- 0.31091 0.31642 0.31790 0.31965 0.33062 Eigenvalues --- 0.33674 0.34297 0.34955 0.35286 0.35402 Eigenvalues --- 0.35866 0.37712 0.37913 0.38834 0.39497 Eigenvalues --- 0.42329 0.46555 0.46962 0.48666 0.57208 Eigenvalues --- 0.60257 0.72162 1.19226 1.20318 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D41 D49 1 -0.55481 -0.38715 0.20650 -0.20054 0.20040 D40 A18 D50 D42 D5 1 -0.18403 0.17892 0.16961 -0.16940 0.13814 RFO step: Lambda0=1.093826641D-07 Lambda=-6.63280905D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00835331 RMS(Int)= 0.00004149 Iteration 2 RMS(Cart)= 0.00005140 RMS(Int)= 0.00001030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72284 0.00018 0.00000 0.00017 0.00017 2.72301 R2 2.99253 -0.00001 0.00000 -0.00035 -0.00035 2.99219 R3 2.12592 0.00000 0.00000 0.00011 0.00011 2.12603 R4 2.11646 -0.00012 0.00000 -0.00036 -0.00036 2.11611 R5 2.72292 0.00006 0.00000 0.00058 0.00058 2.72350 R6 2.07065 0.00000 0.00000 -0.00018 -0.00018 2.07047 R7 5.05554 0.00005 0.00000 0.00069 0.00069 5.05623 R8 2.72503 -0.00015 0.00000 0.00047 0.00047 2.72549 R9 2.72193 -0.00001 0.00000 0.00010 0.00010 2.72203 R10 2.06994 0.00000 0.00000 0.00000 0.00000 2.06994 R11 5.04749 -0.00022 0.00000 -0.01102 -0.01102 5.03647 R12 2.12617 0.00000 0.00000 0.00002 0.00002 2.12619 R13 2.11683 0.00019 0.00000 0.00026 0.00026 2.11710 R14 2.11549 0.00000 0.00000 0.00006 0.00006 2.11555 R15 2.12592 0.00000 0.00000 0.00003 0.00003 2.12595 R16 2.99818 0.00006 0.00000 -0.00064 -0.00065 2.99753 R17 2.11418 0.00000 0.00000 -0.00005 -0.00005 2.11412 R18 2.12655 0.00000 0.00000 0.00007 0.00007 2.12663 R19 2.05899 0.00000 0.00000 -0.00002 -0.00002 2.05897 R20 2.56862 -0.00007 0.00000 0.00017 0.00017 2.56880 R21 2.81986 0.00001 0.00000 -0.00016 -0.00016 2.81970 R22 2.05905 -0.00001 0.00000 -0.00004 -0.00004 2.05901 R23 2.82001 0.00000 0.00000 0.00008 0.00008 2.82009 R24 2.66437 0.00001 0.00000 -0.00011 -0.00011 2.66426 R25 2.30319 -0.00019 0.00000 0.00006 0.00006 2.30324 R26 2.66527 -0.00005 0.00000 -0.00004 -0.00004 2.66523 R27 2.30294 0.00016 0.00000 0.00002 0.00002 2.30296 A1 1.95779 0.00000 0.00000 -0.00078 -0.00084 1.95695 A2 1.93132 0.00005 0.00000 -0.00079 -0.00078 1.93054 A3 1.95512 0.00006 0.00000 0.00161 0.00163 1.95675 A4 1.82114 -0.00003 0.00000 0.00062 0.00063 1.82177 A5 1.90524 -0.00006 0.00000 -0.00067 -0.00064 1.90459 A6 1.88735 -0.00002 0.00000 -0.00006 -0.00007 1.88728 A7 2.07923 -0.00010 0.00000 -0.00204 -0.00205 2.07718 A8 2.09040 0.00004 0.00000 0.00114 0.00115 2.09155 A9 1.91855 0.00000 0.00000 0.00510 0.00509 1.92363 A10 2.11254 0.00007 0.00000 0.00088 0.00088 2.11342 A11 1.68144 -0.00002 0.00000 -0.00412 -0.00410 1.67734 A12 1.06981 0.00011 0.00000 -0.00003 -0.00003 1.06978 A13 2.07506 0.00006 0.00000 -0.00018 -0.00020 2.07486 A14 2.09448 -0.00011 0.00000 -0.00013 -0.00012 2.09436 A15 1.88285 0.00001 0.00000 -0.00321 -0.00322 1.87964 A16 2.11337 0.00004 0.00000 0.00039 0.00038 2.11375 A17 1.73011 -0.00007 0.00000 0.00137 0.00138 1.73149 A18 1.07433 -0.00005 0.00000 0.00467 0.00467 1.07900 A19 1.96236 0.00004 0.00000 0.00062 0.00056 1.96292 A20 1.81589 -0.00004 0.00000 -0.00061 -0.00059 1.81530 A21 1.91133 0.00005 0.00000 0.00110 0.00112 1.91245 A22 1.93337 -0.00004 0.00000 0.00033 0.00034 1.93371 A23 1.95184 -0.00008 0.00000 -0.00111 -0.00109 1.95075 A24 1.88280 0.00007 0.00000 -0.00030 -0.00030 1.88249 A25 1.95346 -0.00003 0.00000 -0.00035 -0.00034 1.95311 A26 1.93674 0.00001 0.00000 0.00005 0.00006 1.93680 A27 1.95869 0.00004 0.00000 0.00017 0.00014 1.95882 A28 1.88230 0.00001 0.00000 -0.00029 -0.00030 1.88200 A29 1.91262 0.00000 0.00000 0.00063 0.00064 1.91326 A30 1.81364 -0.00003 0.00000 -0.00020 -0.00019 1.81344 A31 1.95950 -0.00002 0.00000 -0.00001 -0.00004 1.95946 A32 1.96051 0.00002 0.00000 0.00041 0.00042 1.96093 A33 1.92902 -0.00001 0.00000 -0.00055 -0.00055 1.92847 A34 1.90581 -0.00001 0.00000 -0.00031 -0.00030 1.90552 A35 1.81552 0.00002 0.00000 0.00024 0.00025 1.81577 A36 1.88671 0.00000 0.00000 0.00022 0.00021 1.88692 A37 1.38080 0.00011 0.00000 0.00028 0.00028 1.38108 A38 1.82856 -0.00011 0.00000 -0.00389 -0.00390 1.82466 A39 1.60326 0.00010 0.00000 0.00573 0.00574 1.60900 A40 2.26000 -0.00003 0.00000 0.00024 0.00025 2.26025 A41 2.13807 -0.00005 0.00000 -0.00050 -0.00050 2.13757 A42 1.88200 0.00007 0.00000 0.00010 0.00010 1.88210 A43 1.81230 0.00016 0.00000 0.00465 0.00464 1.81694 A44 1.39607 -0.00010 0.00000 -0.00192 -0.00192 1.39415 A45 1.61289 -0.00017 0.00000 -0.00164 -0.00163 1.61125 A46 2.26086 0.00003 0.00000 -0.00003 -0.00002 2.26084 A47 1.88252 -0.00005 0.00000 -0.00022 -0.00023 1.88230 A48 2.13577 0.00003 0.00000 0.00016 0.00016 2.13592 A49 1.89222 0.00003 0.00000 0.00016 0.00016 1.89238 A50 2.35358 0.00002 0.00000 -0.00002 -0.00002 2.35355 A51 2.03739 -0.00005 0.00000 -0.00013 -0.00013 2.03725 A52 1.89232 -0.00003 0.00000 0.00006 0.00006 1.89237 A53 2.35442 -0.00002 0.00000 -0.00005 -0.00005 2.35436 A54 2.03644 0.00006 0.00000 0.00000 0.00000 2.03644 A55 1.87559 -0.00001 0.00000 -0.00006 -0.00006 1.87553 D1 -0.84277 0.00001 0.00000 -0.01135 -0.01134 -0.85411 D2 2.25090 0.00005 0.00000 -0.01161 -0.01161 2.23929 D3 1.07119 -0.00008 0.00000 -0.01415 -0.01415 1.05705 D4 1.18312 0.00000 0.00000 -0.01157 -0.01157 1.17155 D5 -2.00640 0.00005 0.00000 -0.01184 -0.01184 -2.01824 D6 3.09708 -0.00008 0.00000 -0.01437 -0.01438 3.08271 D7 -2.99254 0.00004 0.00000 -0.01110 -0.01109 -3.00363 D8 0.10113 0.00009 0.00000 -0.01136 -0.01136 0.08977 D9 -1.07858 -0.00004 0.00000 -0.01390 -0.01389 -1.09247 D10 0.08434 0.00006 0.00000 0.01921 0.01921 0.10355 D11 2.17737 0.00001 0.00000 0.01955 0.01954 2.19691 D12 -2.09681 0.00009 0.00000 0.01938 0.01939 -2.07742 D13 -2.00706 0.00002 0.00000 0.02020 0.02020 -1.98686 D14 0.08597 -0.00003 0.00000 0.02053 0.02053 0.10650 D15 2.09498 0.00005 0.00000 0.02037 0.02038 2.11535 D16 2.26193 0.00009 0.00000 0.02025 0.02025 2.28218 D17 -1.92823 0.00004 0.00000 0.02059 0.02058 -1.90765 D18 0.08079 0.00012 0.00000 0.02042 0.02042 0.10121 D19 2.90928 0.00000 0.00000 -0.00512 -0.00513 2.90415 D20 -1.27019 0.00000 0.00000 -0.00570 -0.00570 -1.27589 D21 0.75037 -0.00001 0.00000 -0.00582 -0.00582 0.74455 D22 -0.18376 -0.00004 0.00000 -0.00486 -0.00486 -0.18862 D23 1.91995 -0.00004 0.00000 -0.00544 -0.00543 1.91452 D24 -2.34267 -0.00006 0.00000 -0.00555 -0.00555 -2.34822 D25 0.86673 0.00006 0.00000 -0.00768 -0.00768 0.85905 D26 2.97045 0.00006 0.00000 -0.00826 -0.00826 2.96219 D27 -1.29218 0.00005 0.00000 -0.00838 -0.00837 -1.30055 D28 3.00665 0.00006 0.00000 -0.00086 -0.00084 3.00581 D29 -1.03827 0.00005 0.00000 -0.00041 -0.00038 -1.03865 D30 0.86396 0.00014 0.00000 0.00086 0.00088 0.86483 D31 -1.10983 -0.00007 0.00000 -0.00333 -0.00334 -1.11317 D32 1.12844 -0.00007 0.00000 -0.00289 -0.00288 1.12555 D33 3.03066 0.00001 0.00000 -0.00161 -0.00162 3.02904 D34 1.02033 -0.00001 0.00000 0.00007 0.00006 1.02040 D35 -3.02458 -0.00001 0.00000 0.00051 0.00052 -3.02406 D36 -1.12235 0.00007 0.00000 0.00179 0.00178 -1.12057 D37 0.75241 -0.00003 0.00000 -0.01200 -0.01201 0.74041 D38 -1.27108 0.00001 0.00000 -0.01183 -0.01183 -1.28291 D39 2.91118 0.00001 0.00000 -0.01093 -0.01094 2.90024 D40 -2.36405 0.00008 0.00000 -0.01515 -0.01515 -2.37920 D41 1.89564 0.00012 0.00000 -0.01498 -0.01498 1.88066 D42 -0.20529 0.00012 0.00000 -0.01408 -0.01409 -0.21937 D43 -1.19569 0.00001 0.00000 -0.01133 -0.01133 -1.20702 D44 3.06400 0.00006 0.00000 -0.01116 -0.01115 3.05284 D45 0.96307 0.00005 0.00000 -0.01026 -0.01026 0.95281 D46 -0.84425 0.00004 0.00000 -0.00522 -0.00521 -0.84946 D47 -3.00017 0.00005 0.00000 -0.00512 -0.00511 -3.00528 D48 1.17424 0.00005 0.00000 -0.00528 -0.00528 1.16896 D49 2.27193 -0.00007 0.00000 -0.00204 -0.00204 2.26989 D50 0.11601 -0.00006 0.00000 -0.00194 -0.00193 0.11408 D51 -1.99276 -0.00007 0.00000 -0.00210 -0.00210 -1.99487 D52 1.18642 0.00003 0.00000 -0.00829 -0.00830 1.17812 D53 -0.96950 0.00004 0.00000 -0.00819 -0.00819 -0.97769 D54 -3.07828 0.00004 0.00000 -0.00835 -0.00836 -3.08664 D55 1.04930 -0.00004 0.00000 -0.00328 -0.00330 1.04600 D56 -2.99146 -0.00003 0.00000 -0.00378 -0.00380 -2.99525 D57 -0.85412 0.00004 0.00000 -0.00320 -0.00321 -0.85733 D58 -1.12318 -0.00007 0.00000 -0.00243 -0.00243 -1.12561 D59 1.11925 -0.00006 0.00000 -0.00293 -0.00292 1.11633 D60 -3.02660 0.00001 0.00000 -0.00235 -0.00234 -3.02894 D61 3.05667 -0.00017 0.00000 -0.00152 -0.00153 3.05514 D62 -0.98409 -0.00016 0.00000 -0.00202 -0.00203 -0.98611 D63 1.15325 -0.00009 0.00000 -0.00144 -0.00144 1.15181 D64 0.08836 -0.00007 0.00000 0.01330 0.01330 0.10166 D65 2.27458 -0.00007 0.00000 0.01359 0.01359 2.28816 D66 -1.99772 -0.00006 0.00000 0.01382 0.01382 -1.98390 D67 -2.09320 -0.00007 0.00000 0.01316 0.01316 -2.08004 D68 0.09302 -0.00006 0.00000 0.01345 0.01345 0.10647 D69 2.10390 -0.00006 0.00000 0.01368 0.01368 2.11759 D70 2.18213 -0.00006 0.00000 0.01332 0.01332 2.19544 D71 -1.91484 -0.00006 0.00000 0.01361 0.01361 -1.90123 D72 0.09605 -0.00005 0.00000 0.01384 0.01384 0.10989 D73 0.00436 0.00004 0.00000 0.00346 0.00346 0.00782 D74 -1.53759 0.00003 0.00000 0.00219 0.00219 -1.53541 D75 1.70038 -0.00010 0.00000 0.00327 0.00327 1.70365 D76 1.53930 0.00008 0.00000 0.00071 0.00071 1.54002 D77 -0.00265 0.00007 0.00000 -0.00056 -0.00056 -0.00321 D78 -3.04786 -0.00006 0.00000 0.00052 0.00052 -3.04734 D79 -1.68679 -0.00005 0.00000 -0.00145 -0.00145 -1.68824 D80 3.05444 -0.00006 0.00000 -0.00273 -0.00272 3.05172 D81 0.00923 -0.00019 0.00000 -0.00165 -0.00165 0.00759 D82 -1.86758 0.00027 0.00000 0.00385 0.00386 -1.86372 D83 1.26772 0.00019 0.00000 0.00509 0.00509 1.27281 D84 3.04959 0.00008 0.00000 -0.00021 -0.00021 3.04938 D85 -0.09830 0.00000 0.00000 0.00102 0.00102 -0.09728 D86 -0.01469 0.00019 0.00000 0.00173 0.00173 -0.01296 D87 3.12061 0.00011 0.00000 0.00296 0.00296 3.12356 D88 1.83820 0.00023 0.00000 0.00537 0.00537 1.84357 D89 -1.30412 0.00019 0.00000 0.00609 0.00609 -1.29803 D90 -0.00087 0.00013 0.00000 0.00105 0.00105 0.00018 D91 3.14000 0.00009 0.00000 0.00177 0.00177 -3.14142 D92 -3.05448 0.00001 0.00000 0.00204 0.00204 -3.05244 D93 0.08639 -0.00003 0.00000 0.00276 0.00276 0.08915 D94 -0.00835 -0.00001 0.00000 0.00006 0.00005 -0.00830 D95 3.13382 0.00003 0.00000 -0.00051 -0.00052 3.13330 D96 0.01389 -0.00011 0.00000 -0.00104 -0.00104 0.01285 D97 -3.12271 -0.00005 0.00000 -0.00202 -0.00202 -3.12473 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.039527 0.001800 NO RMS Displacement 0.008352 0.001200 NO Predicted change in Energy=-3.294399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.713412 -0.797619 -0.628074 2 6 0 1.541911 -1.317410 0.030521 3 6 0 1.569053 1.362566 -0.030795 4 6 0 2.686670 0.782025 -0.733677 5 1 0 3.637811 -1.021875 -0.027299 6 1 0 2.849097 -1.231490 -1.651443 7 1 0 3.660334 1.102531 -0.269803 8 1 0 2.703030 1.086482 -1.811709 9 6 0 1.127924 -0.735841 1.282515 10 1 0 0.091173 -1.049038 1.565963 11 1 0 1.819643 -1.039961 2.115983 12 6 0 1.220965 0.847592 1.268626 13 1 0 0.261333 1.275509 1.652796 14 1 0 2.031025 1.079949 2.014451 15 1 0 0.988248 2.166960 -0.494951 16 1 0 0.956426 -2.111918 -0.445304 17 6 0 -0.659674 -0.649265 -1.335366 18 1 0 -1.077071 -1.327708 -0.591972 19 6 0 -0.649069 0.709880 -1.356369 20 1 0 -1.057803 1.417895 -0.636068 21 6 0 -0.068992 1.142633 -2.661465 22 6 0 -0.076940 -1.130795 -2.621827 23 8 0 0.260449 -0.008257 -3.406204 24 8 0 0.164192 2.218874 -3.183825 25 8 0 0.157617 -2.225379 -3.103530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440952 0.000000 3 C 2.516486 2.680815 0.000000 4 C 1.583396 2.510399 1.442269 0.000000 5 H 1.125048 2.117423 3.156791 2.158169 0.000000 6 H 1.119795 2.131930 3.315742 2.218766 1.817651 7 H 2.153042 3.230174 2.120896 1.125133 2.138320 8 H 2.225070 3.243564 2.129268 1.120319 2.916008 9 C 2.483533 1.441213 2.514496 2.966250 2.845515 10 H 3.428286 2.129376 3.248015 3.921447 3.888169 11 H 2.896101 2.122089 3.231654 3.491695 2.810644 12 C 2.920888 2.514586 1.440437 2.482299 3.318956 13 H 3.938644 3.315853 2.133586 3.438174 4.416026 14 H 3.312680 3.150006 2.115732 2.840922 3.341880 15 H 3.432585 3.567001 1.095365 2.204467 4.172235 16 H 2.201768 1.095648 3.552347 3.384052 2.924507 17 C 3.449635 2.675639 3.273621 3.688990 4.507578 18 H 3.827540 2.691964 3.815032 4.317037 4.758414 19 C 3.756228 3.291469 2.665185 3.394129 4.810690 20 H 4.373858 3.832068 2.696255 3.799334 5.326525 21 C 3.954874 3.986679 3.106765 3.382319 5.036299 22 C 3.445594 3.112949 3.954692 3.855065 4.532417 23 O 3.789212 3.894497 3.871045 3.695064 4.883748 24 O 4.704213 4.973473 3.556473 3.798770 5.703695 25 O 3.833858 3.544426 4.930233 4.588768 4.798267 6 7 8 9 10 6 H 0.000000 7 H 2.831023 0.000000 8 H 2.328093 1.814983 0.000000 9 C 3.437472 3.493194 3.921230 0.000000 10 H 4.241596 4.553921 4.773983 1.119503 0.000000 11 H 3.910238 3.697349 4.552900 1.125003 1.813894 12 C 3.937030 2.895217 3.426668 1.586225 2.227565 13 H 4.888718 3.908902 4.242689 2.221175 2.332384 14 H 4.410304 2.805882 3.884731 2.156018 2.914919 15 H 4.043476 2.885091 2.416974 3.406633 3.923615 16 H 2.410835 4.204117 3.891972 2.215481 2.433838 17 C 3.570766 4.781913 3.814119 3.171168 3.023458 18 H 4.067743 5.334123 4.648143 2.953982 2.469643 19 C 4.011628 4.461587 3.403782 3.494499 3.490240 20 H 4.828468 4.742829 3.954217 3.618970 3.500692 21 C 3.895106 4.430523 2.899887 4.529487 4.764475 22 C 3.084392 4.948432 3.647032 4.105066 4.191960 23 O 3.358063 4.757109 3.115618 4.823482 5.082748 24 O 4.632701 4.686231 3.100115 5.441260 5.765854 25 O 3.215654 5.601252 4.372225 4.732611 4.815844 11 12 13 14 15 11 H 0.000000 12 C 2.153900 0.000000 13 H 2.829182 1.118746 0.000000 14 H 2.132841 1.125363 1.816824 0.000000 15 H 4.218120 2.214744 2.436371 2.926786 0.000000 16 H 2.907649 3.430195 4.044730 4.170512 4.279284 17 C 4.267489 3.543749 3.671801 4.631557 3.369431 18 H 3.975773 3.670794 3.688773 4.717045 4.060500 19 C 4.605834 3.225925 3.194345 4.322301 2.354980 20 H 4.679160 3.024217 2.645618 4.084155 2.183424 21 C 5.581636 4.146885 4.328928 5.126226 2.619310 22 C 5.104127 4.553482 4.917024 5.552115 4.066130 23 O 5.830099 4.848619 5.219343 5.805398 3.706300 24 O 6.438050 4.777186 4.928720 5.639530 2.812794 25 O 5.604539 5.448817 5.906743 6.374055 5.175642 16 17 18 19 20 16 H 0.000000 17 C 2.354431 0.000000 18 H 2.184401 1.089560 0.000000 19 C 3.371972 1.359349 2.217939 0.000000 20 H 4.068549 2.218259 2.746024 1.089579 0.000000 21 C 4.068778 2.306153 3.376627 1.492327 2.270627 22 C 2.601480 1.492124 2.271420 2.305819 3.376559 23 O 3.698203 2.354971 3.383757 2.354733 3.383098 24 O 5.184871 3.510239 4.564721 2.505604 2.936990 25 O 2.777973 2.505695 2.939080 3.509852 4.564982 21 22 23 24 25 21 C 0.000000 22 C 2.273788 0.000000 23 O 1.409864 1.410380 0.000000 24 O 1.218823 3.405036 2.240275 0.000000 25 O 3.404450 1.218675 2.240048 4.444983 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.376113 0.799394 1.446082 2 6 0 1.443167 1.331224 0.108545 3 6 0 1.398529 -1.349078 0.136019 4 6 0 1.268568 -0.780320 1.455021 5 1 0 2.326383 1.017932 2.007296 6 1 0 0.521105 1.228632 2.028025 7 1 0 2.117922 -1.107400 2.116491 8 1 0 0.310883 -1.088566 1.947908 9 6 0 2.378500 0.757406 -0.825788 10 1 0 2.169800 1.080246 -1.877218 11 1 0 3.433253 1.058546 -0.575901 12 6 0 2.406477 -0.826790 -0.750612 13 1 0 2.321808 -1.245338 -1.784653 14 1 0 3.435222 -1.063394 -0.360556 15 1 0 0.723426 -2.150147 -0.183903 16 1 0 0.756651 2.128991 -0.195935 17 6 0 -0.762010 0.676923 -1.258250 18 1 0 -0.282482 1.361365 -1.957344 19 6 0 -0.777025 -0.682327 -1.251648 20 1 0 -0.315268 -1.384437 -1.945192 21 6 0 -1.686483 -1.124361 -0.154137 22 6 0 -1.652966 1.149176 -0.158428 23 8 0 -2.205181 0.021189 0.483346 24 8 0 -2.050672 -2.204288 0.277898 25 8 0 -1.978638 2.240111 0.276275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1533362 0.7194183 0.5897933 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3625517000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000732 -0.000127 -0.001464 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.694411916930E-02 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043627 0.000087337 -0.000011701 2 6 -0.000433449 0.000073033 -0.000218136 3 6 0.000268552 0.000235002 0.000234464 4 6 -0.000064909 -0.000169420 -0.000064716 5 1 0.000001336 0.000032500 0.000006536 6 1 0.000070703 0.000101639 0.000061001 7 1 -0.000014385 -0.000089089 0.000082345 8 1 -0.000131761 0.000142048 -0.000149081 9 6 -0.000051598 -0.000036743 -0.000018488 10 1 0.000026910 -0.000008876 0.000087467 11 1 0.000070285 -0.000004884 -0.000055707 12 6 -0.000052941 0.000065320 0.000025733 13 1 -0.000048469 -0.000018359 -0.000094347 14 1 -0.000072136 0.000035464 0.000069848 15 1 -0.000005441 -0.000211924 -0.000364415 16 1 0.000179059 -0.000160062 0.000065689 17 6 0.000475679 0.000077330 0.000050331 18 1 -0.000052864 0.000009481 -0.000018282 19 6 -0.000273110 0.000018936 0.000088137 20 1 0.000047068 -0.000092900 0.000123744 21 6 0.000115799 0.000214350 0.000043644 22 6 -0.000177888 0.000008028 -0.000036941 23 8 0.000129474 -0.000002575 0.000074696 24 8 0.000085207 -0.000162358 0.000106532 25 8 -0.000134749 -0.000143277 -0.000088355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475679 RMS 0.000137163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277197 RMS 0.000071621 Search for a saddle point. Step number 93 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 89 90 91 92 93 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00472 0.00038 0.00167 0.00207 0.00554 Eigenvalues --- 0.00872 0.01042 0.01503 0.01921 0.02088 Eigenvalues --- 0.02415 0.02782 0.03089 0.03209 0.03437 Eigenvalues --- 0.03669 0.03739 0.03850 0.04052 0.04478 Eigenvalues --- 0.04580 0.04961 0.05045 0.05467 0.05669 Eigenvalues --- 0.06099 0.06401 0.06598 0.06919 0.07324 Eigenvalues --- 0.07544 0.07953 0.08558 0.09304 0.09973 Eigenvalues --- 0.11183 0.12627 0.13022 0.14570 0.16861 Eigenvalues --- 0.17568 0.20762 0.23934 0.26413 0.28759 Eigenvalues --- 0.31091 0.31642 0.31789 0.31965 0.33062 Eigenvalues --- 0.33673 0.34295 0.34955 0.35284 0.35402 Eigenvalues --- 0.35866 0.37709 0.37904 0.38830 0.39494 Eigenvalues --- 0.42324 0.46543 0.46953 0.48646 0.57188 Eigenvalues --- 0.60253 0.72158 1.19221 1.20317 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 D40 1 -0.55997 -0.38462 -0.21337 0.20009 -0.19708 D49 A18 D42 D50 A12 1 0.19396 0.18155 -0.18146 0.16387 0.13520 RFO step: Lambda0=6.296535607D-07 Lambda=-5.42469307D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00615385 RMS(Int)= 0.00002122 Iteration 2 RMS(Cart)= 0.00002609 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72301 0.00016 0.00000 -0.00008 -0.00008 2.72293 R2 2.99219 -0.00010 0.00000 -0.00024 -0.00025 2.99194 R3 2.12603 0.00000 0.00000 0.00003 0.00003 2.12606 R4 2.11611 -0.00009 0.00000 -0.00028 -0.00028 2.11583 R5 2.72350 0.00002 0.00000 -0.00026 -0.00026 2.72324 R6 2.07047 -0.00001 0.00000 -0.00009 -0.00009 2.07039 R7 5.05623 -0.00008 0.00000 0.00516 0.00516 5.06138 R8 2.72549 -0.00014 0.00000 -0.00017 -0.00017 2.72533 R9 2.72203 0.00002 0.00000 -0.00047 -0.00047 2.72156 R10 2.06994 0.00000 0.00000 0.00011 0.00011 2.07005 R11 5.03647 -0.00028 0.00000 0.00580 0.00580 5.04227 R12 2.12619 0.00000 0.00000 -0.00008 -0.00008 2.12611 R13 2.11710 0.00018 0.00000 0.00026 0.00026 2.11736 R14 2.11555 0.00000 0.00000 -0.00008 -0.00008 2.11548 R15 2.12595 0.00000 0.00000 -0.00003 -0.00003 2.12592 R16 2.99753 0.00007 0.00000 0.00110 0.00110 2.99863 R17 2.11412 0.00000 0.00000 -0.00003 -0.00003 2.11409 R18 2.12663 0.00000 0.00000 -0.00012 -0.00012 2.12651 R19 2.05897 0.00000 0.00000 0.00004 0.00004 2.05900 R20 2.56880 -0.00004 0.00000 -0.00034 -0.00034 2.56846 R21 2.81970 -0.00002 0.00000 0.00001 0.00001 2.81972 R22 2.05901 0.00000 0.00000 0.00005 0.00005 2.05906 R23 2.82009 -0.00002 0.00000 0.00006 0.00006 2.82015 R24 2.66426 0.00004 0.00000 0.00008 0.00009 2.66434 R25 2.30324 -0.00017 0.00000 -0.00006 -0.00006 2.30318 R26 2.66523 0.00000 0.00000 0.00014 0.00014 2.66537 R27 2.30296 0.00014 0.00000 -0.00005 -0.00005 2.30291 A1 1.95695 0.00002 0.00000 -0.00038 -0.00041 1.95653 A2 1.93054 0.00004 0.00000 -0.00037 -0.00037 1.93018 A3 1.95675 0.00003 0.00000 0.00098 0.00099 1.95774 A4 1.82177 -0.00004 0.00000 0.00009 0.00010 1.82187 A5 1.90459 -0.00005 0.00000 -0.00080 -0.00079 1.90381 A6 1.88728 -0.00001 0.00000 0.00043 0.00043 1.88771 A7 2.07718 -0.00003 0.00000 -0.00061 -0.00061 2.07657 A8 2.09155 0.00000 0.00000 0.00013 0.00014 2.09169 A9 1.92363 -0.00003 0.00000 0.00578 0.00578 1.92941 A10 2.11342 0.00004 0.00000 0.00044 0.00043 2.11385 A11 1.67734 -0.00001 0.00000 -0.00355 -0.00355 1.67379 A12 1.06978 0.00009 0.00000 -0.00247 -0.00246 1.06732 A13 2.07486 0.00009 0.00000 0.00106 0.00105 2.07591 A14 2.09436 -0.00013 0.00000 -0.00141 -0.00141 2.09295 A15 1.87964 -0.00001 0.00000 -0.00222 -0.00223 1.87741 A16 2.11375 0.00004 0.00000 0.00026 0.00027 2.11402 A17 1.73149 -0.00006 0.00000 -0.00077 -0.00076 1.73073 A18 1.07900 -0.00005 0.00000 -0.00126 -0.00126 1.07774 A19 1.96292 0.00002 0.00000 -0.00034 -0.00037 1.96255 A20 1.81530 -0.00004 0.00000 -0.00049 -0.00048 1.81481 A21 1.91245 0.00007 0.00000 0.00111 0.00112 1.91357 A22 1.93371 -0.00002 0.00000 0.00088 0.00089 1.93459 A23 1.95075 -0.00008 0.00000 -0.00115 -0.00114 1.94961 A24 1.88249 0.00006 0.00000 0.00008 0.00007 1.88257 A25 1.95311 -0.00001 0.00000 0.00047 0.00048 1.95359 A26 1.93680 0.00000 0.00000 0.00027 0.00027 1.93707 A27 1.95882 0.00000 0.00000 -0.00053 -0.00055 1.95827 A28 1.88200 0.00000 0.00000 0.00006 0.00005 1.88205 A29 1.91326 0.00003 0.00000 0.00033 0.00034 1.91360 A30 1.81344 -0.00002 0.00000 -0.00065 -0.00064 1.81280 A31 1.95946 -0.00003 0.00000 -0.00042 -0.00043 1.95903 A32 1.96093 0.00001 0.00000 0.00011 0.00011 1.96104 A33 1.92847 0.00000 0.00000 0.00069 0.00069 1.92916 A34 1.90552 0.00000 0.00000 -0.00060 -0.00059 1.90493 A35 1.81577 0.00002 0.00000 -0.00018 -0.00017 1.81559 A36 1.88692 -0.00001 0.00000 0.00040 0.00040 1.88732 A37 1.38108 0.00011 0.00000 0.00112 0.00112 1.38221 A38 1.82466 -0.00010 0.00000 -0.00359 -0.00359 1.82107 A39 1.60900 0.00005 0.00000 0.00226 0.00226 1.61126 A40 2.26025 -0.00003 0.00000 -0.00013 -0.00013 2.26012 A41 2.13757 -0.00004 0.00000 -0.00009 -0.00009 2.13748 A42 1.88210 0.00007 0.00000 0.00023 0.00023 1.88233 A43 1.81694 0.00013 0.00000 0.00303 0.00303 1.81997 A44 1.39415 -0.00006 0.00000 -0.00209 -0.00208 1.39207 A45 1.61125 -0.00018 0.00000 -0.00325 -0.00324 1.60801 A46 2.26084 0.00001 0.00000 -0.00045 -0.00044 2.26039 A47 1.88230 -0.00003 0.00000 0.00002 0.00002 1.88232 A48 2.13592 0.00003 0.00000 0.00066 0.00065 2.13658 A49 1.89238 0.00000 0.00000 -0.00012 -0.00012 1.89226 A50 2.35355 0.00002 0.00000 0.00009 0.00009 2.35364 A51 2.03725 -0.00002 0.00000 0.00003 0.00003 2.03728 A52 1.89237 -0.00005 0.00000 -0.00023 -0.00023 1.89214 A53 2.35436 -0.00002 0.00000 -0.00001 -0.00001 2.35436 A54 2.03644 0.00007 0.00000 0.00024 0.00024 2.03668 A55 1.87553 0.00001 0.00000 0.00011 0.00011 1.87564 D1 -0.85411 0.00001 0.00000 -0.00820 -0.00819 -0.86230 D2 2.23929 0.00006 0.00000 -0.00911 -0.00911 2.23018 D3 1.05705 -0.00004 0.00000 -0.00897 -0.00897 1.04808 D4 1.17155 0.00000 0.00000 -0.00855 -0.00855 1.16299 D5 -2.01824 0.00004 0.00000 -0.00946 -0.00947 -2.02770 D6 3.08271 -0.00005 0.00000 -0.00932 -0.00933 3.07338 D7 -3.00363 0.00004 0.00000 -0.00760 -0.00759 -3.01122 D8 0.08977 0.00008 0.00000 -0.00851 -0.00850 0.08126 D9 -1.09247 -0.00001 0.00000 -0.00837 -0.00837 -1.10084 D10 0.10355 0.00004 0.00000 0.01436 0.01435 0.11790 D11 2.19691 0.00000 0.00000 0.01493 0.01493 2.21184 D12 -2.07742 0.00008 0.00000 0.01526 0.01526 -2.06216 D13 -1.98686 0.00002 0.00000 0.01495 0.01495 -1.97191 D14 0.10650 -0.00003 0.00000 0.01552 0.01552 0.12202 D15 2.11535 0.00005 0.00000 0.01585 0.01585 2.13121 D16 2.28218 0.00006 0.00000 0.01476 0.01476 2.29694 D17 -1.90765 0.00002 0.00000 0.01534 0.01533 -1.89231 D18 0.10121 0.00010 0.00000 0.01566 0.01566 0.11687 D19 2.90415 -0.00001 0.00000 -0.00462 -0.00463 2.89953 D20 -1.27589 -0.00001 0.00000 -0.00404 -0.00404 -1.27994 D21 0.74455 -0.00004 0.00000 -0.00502 -0.00502 0.73953 D22 -0.18862 -0.00005 0.00000 -0.00369 -0.00369 -0.19232 D23 1.91452 -0.00005 0.00000 -0.00311 -0.00311 1.91141 D24 -2.34822 -0.00008 0.00000 -0.00409 -0.00409 -2.35231 D25 0.85905 0.00005 0.00000 -0.00898 -0.00898 0.85007 D26 2.96219 0.00005 0.00000 -0.00840 -0.00840 2.95379 D27 -1.30055 0.00002 0.00000 -0.00937 -0.00937 -1.30992 D28 3.00581 0.00004 0.00000 -0.00018 -0.00017 3.00563 D29 -1.03865 0.00003 0.00000 0.00003 0.00004 -1.03862 D30 0.86483 0.00010 0.00000 0.00046 0.00046 0.86529 D31 -1.11317 -0.00002 0.00000 -0.00052 -0.00053 -1.11370 D32 1.12555 -0.00002 0.00000 -0.00031 -0.00032 1.12524 D33 3.02904 0.00005 0.00000 0.00012 0.00010 3.02914 D34 1.02040 0.00001 0.00000 0.00259 0.00259 1.02299 D35 -3.02406 0.00000 0.00000 0.00280 0.00281 -3.02125 D36 -1.12057 0.00007 0.00000 0.00322 0.00323 -1.11735 D37 0.74041 -0.00005 0.00000 -0.00906 -0.00906 0.73134 D38 -1.28291 0.00000 0.00000 -0.00880 -0.00880 -1.29171 D39 2.90024 0.00000 0.00000 -0.00873 -0.00874 2.89150 D40 -2.37920 0.00006 0.00000 -0.00437 -0.00437 -2.38358 D41 1.88066 0.00011 0.00000 -0.00411 -0.00411 1.87655 D42 -0.21937 0.00011 0.00000 -0.00404 -0.00405 -0.22342 D43 -1.20702 -0.00001 0.00000 -0.00708 -0.00707 -1.21410 D44 3.05284 0.00004 0.00000 -0.00682 -0.00681 3.04603 D45 0.95281 0.00004 0.00000 -0.00675 -0.00675 0.94606 D46 -0.84946 0.00005 0.00000 -0.00394 -0.00394 -0.85340 D47 -3.00528 0.00006 0.00000 -0.00292 -0.00291 -3.00819 D48 1.16896 0.00006 0.00000 -0.00398 -0.00398 1.16498 D49 2.26989 -0.00006 0.00000 -0.00871 -0.00871 2.26119 D50 0.11408 -0.00005 0.00000 -0.00768 -0.00768 0.10640 D51 -1.99487 -0.00005 0.00000 -0.00875 -0.00875 -2.00361 D52 1.17812 0.00003 0.00000 -0.00673 -0.00673 1.17139 D53 -0.97769 0.00004 0.00000 -0.00571 -0.00571 -0.98340 D54 -3.08664 0.00004 0.00000 -0.00677 -0.00677 -3.09341 D55 1.04600 -0.00001 0.00000 -0.00209 -0.00210 1.04390 D56 -2.99525 -0.00002 0.00000 -0.00301 -0.00302 -2.99828 D57 -0.85733 0.00005 0.00000 -0.00160 -0.00160 -0.85894 D58 -1.12561 -0.00008 0.00000 -0.00198 -0.00198 -1.12759 D59 1.11633 -0.00008 0.00000 -0.00290 -0.00290 1.11343 D60 -3.02894 -0.00001 0.00000 -0.00149 -0.00148 -3.03042 D61 3.05514 -0.00016 0.00000 -0.00285 -0.00285 3.05229 D62 -0.98611 -0.00016 0.00000 -0.00377 -0.00377 -0.98988 D63 1.15181 -0.00009 0.00000 -0.00236 -0.00235 1.14946 D64 0.10166 -0.00006 0.00000 0.01006 0.01006 0.11172 D65 2.28816 -0.00006 0.00000 0.00946 0.00946 2.29762 D66 -1.98390 -0.00006 0.00000 0.00957 0.00957 -1.97433 D67 -2.08004 -0.00007 0.00000 0.00958 0.00959 -2.07046 D68 0.10647 -0.00007 0.00000 0.00898 0.00898 0.11545 D69 2.11759 -0.00006 0.00000 0.00909 0.00909 2.12668 D70 2.19544 -0.00007 0.00000 0.00971 0.00970 2.20515 D71 -1.90123 -0.00007 0.00000 0.00910 0.00910 -1.89214 D72 0.10989 -0.00006 0.00000 0.00921 0.00921 0.11909 D73 0.00782 0.00004 0.00000 0.00208 0.00208 0.00990 D74 -1.53541 0.00001 0.00000 0.00245 0.00245 -1.53296 D75 1.70365 -0.00012 0.00000 -0.00037 -0.00037 1.70328 D76 1.54002 0.00009 0.00000 0.00061 0.00060 1.54062 D77 -0.00321 0.00006 0.00000 0.00097 0.00097 -0.00224 D78 -3.04734 -0.00007 0.00000 -0.00185 -0.00185 -3.04919 D79 -1.68824 0.00000 0.00000 0.00082 0.00082 -1.68742 D80 3.05172 -0.00003 0.00000 0.00119 0.00119 3.05291 D81 0.00759 -0.00016 0.00000 -0.00163 -0.00163 0.00596 D82 -1.86372 0.00024 0.00000 0.00471 0.00471 -1.85901 D83 1.27281 0.00016 0.00000 0.00565 0.00565 1.27846 D84 3.04938 0.00008 0.00000 0.00192 0.00192 3.05130 D85 -0.09728 0.00000 0.00000 0.00286 0.00286 -0.09442 D86 -0.01296 0.00016 0.00000 0.00172 0.00172 -0.01124 D87 3.12356 0.00008 0.00000 0.00267 0.00266 3.12623 D88 1.84357 0.00018 0.00000 0.00312 0.00312 1.84669 D89 -1.29803 0.00015 0.00000 0.00379 0.00379 -1.29424 D90 0.00018 0.00011 0.00000 0.00103 0.00103 0.00121 D91 -3.14142 0.00009 0.00000 0.00170 0.00170 -3.13972 D92 -3.05244 -0.00001 0.00000 -0.00147 -0.00148 -3.05391 D93 0.08915 -0.00003 0.00000 -0.00080 -0.00080 0.08835 D94 -0.00830 -0.00001 0.00000 0.00007 0.00007 -0.00823 D95 3.13330 0.00001 0.00000 -0.00046 -0.00047 3.13283 D96 0.01285 -0.00009 0.00000 -0.00105 -0.00105 0.01180 D97 -3.12473 -0.00003 0.00000 -0.00180 -0.00179 -3.12652 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.029250 0.001800 NO RMS Displacement 0.006153 0.001200 NO Predicted change in Energy=-2.410746D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718456 -0.796605 -0.622044 2 6 0 1.543461 -1.316498 0.030123 3 6 0 1.571463 1.363309 -0.030936 4 6 0 2.686493 0.782143 -0.737223 5 1 0 3.638422 -1.013786 -0.011912 6 1 0 2.864576 -1.235094 -1.641841 7 1 0 3.662433 1.107728 -0.281850 8 1 0 2.694338 1.081185 -1.817009 9 6 0 1.123797 -0.735039 1.280118 10 1 0 0.083838 -1.043660 1.556588 11 1 0 1.808724 -1.042922 2.117781 12 6 0 1.224975 0.848500 1.268703 13 1 0 0.268344 1.280058 1.656217 14 1 0 2.038236 1.075192 2.012691 15 1 0 0.988634 2.165868 -0.495869 16 1 0 0.959737 -2.109981 -0.449455 17 6 0 -0.661957 -0.652174 -1.336792 18 1 0 -1.078791 -1.332218 -0.594518 19 6 0 -0.650578 0.706837 -1.354251 20 1 0 -1.057366 1.412853 -0.630850 21 6 0 -0.069616 1.142700 -2.657952 22 6 0 -0.081023 -1.131009 -2.625080 23 8 0 0.258248 -0.006544 -3.406009 24 8 0 0.165795 2.220093 -3.176853 25 8 0 0.150125 -2.224600 -3.110600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440910 0.000000 3 C 2.515994 2.680648 0.000000 4 C 1.583266 2.509907 1.442181 0.000000 5 H 1.125062 2.117135 3.150120 2.158149 0.000000 6 H 1.119647 2.132471 3.319465 2.217948 1.817824 7 H 2.152512 3.234847 2.121423 1.125091 2.138753 8 H 2.225897 3.238101 2.128496 1.120458 2.922084 9 C 2.482931 1.441075 2.514425 2.968758 2.840841 10 H 3.427636 2.129563 3.244497 3.920324 3.885377 11 H 2.897399 2.122150 3.234690 3.500341 2.807887 12 C 2.917495 2.514503 1.440189 2.482776 3.306479 13 H 3.937772 3.318464 2.133433 3.438592 4.404746 14 H 3.302749 3.145721 2.115964 2.840448 3.320157 15 H 3.432849 3.565301 1.095424 2.203559 4.167228 16 H 2.201781 1.095603 3.551493 3.380662 2.927190 17 C 3.458167 2.678368 3.279572 3.691729 4.514347 18 H 3.834935 2.695669 3.821954 4.320677 4.763709 19 C 3.761231 3.290013 2.668255 3.394471 4.812269 20 H 4.374770 3.827603 2.696867 3.798103 5.321850 21 C 3.959693 3.984397 3.105321 3.378659 5.039990 22 C 3.458477 3.118246 3.960039 3.857887 4.547159 23 O 3.798326 3.895479 3.871969 3.693347 4.894896 24 O 4.705698 4.968917 3.550602 3.791228 5.703855 25 O 3.850767 3.553897 4.937370 4.594190 4.820390 6 7 8 9 10 6 H 0.000000 7 H 2.823998 0.000000 8 H 2.329123 1.815111 0.000000 9 C 3.437762 3.504313 3.918860 0.000000 10 H 4.242535 4.562310 4.765589 1.119463 0.000000 11 H 3.909796 3.717494 4.558367 1.124987 1.813883 12 C 3.937120 2.900450 3.425607 1.586809 2.228304 13 H 4.893219 3.912242 4.241260 2.221231 2.333159 14 H 4.401803 2.811405 3.885500 2.156339 2.918430 15 H 4.049562 2.883516 2.414823 3.404066 3.915649 16 H 2.411560 4.205509 3.881055 2.215582 2.434841 17 C 3.587378 4.786492 3.807868 3.169227 3.013490 18 H 4.081232 5.341376 4.642790 2.953350 2.462160 19 C 4.026178 4.462378 3.397461 3.488168 3.475139 20 H 4.838941 4.742510 3.948703 3.608700 3.481622 21 C 3.910993 4.424395 2.889707 4.523111 4.750376 22 C 3.107112 4.951376 3.639974 4.105965 4.185828 23 O 3.378545 4.752941 3.105255 4.820754 5.072810 24 O 4.645212 4.673850 3.088659 5.432786 5.750154 25 O 3.241083 5.607365 4.367449 4.737640 4.814734 11 12 13 14 15 11 H 0.000000 12 C 2.153873 0.000000 13 H 2.825251 1.118728 0.000000 14 H 2.133103 1.125300 1.817019 0.000000 15 H 4.219010 2.214730 2.436175 2.929866 0.000000 16 H 2.906904 3.431475 4.050214 4.167811 4.276198 17 C 4.265093 3.549808 3.681994 4.636148 3.372382 18 H 3.972153 3.678921 3.701968 4.723243 4.064552 19 C 4.600524 3.227639 3.199361 4.324547 2.356397 20 H 4.669076 3.022561 2.646850 4.084737 2.184346 21 C 5.577878 4.145014 4.329565 5.124696 2.615601 22 C 5.106234 4.559126 4.925931 5.555853 4.067813 23 O 5.830121 4.849597 5.223177 5.805241 3.704289 24 O 6.432700 4.771383 4.924708 5.634555 2.804939 25 O 5.610996 5.456880 5.917698 6.379789 5.178429 16 17 18 19 20 16 H 0.000000 17 C 2.354243 0.000000 18 H 2.186676 1.089579 0.000000 19 C 3.368417 1.359171 2.217726 0.000000 20 H 4.063492 2.217890 2.745396 1.089607 0.000000 21 C 4.064106 2.306058 3.376598 1.492357 2.271074 22 C 2.602865 1.492130 2.271388 2.305879 3.376601 23 O 3.695639 2.354841 3.383721 2.354696 3.383347 24 O 5.178666 3.510116 4.564687 2.505651 2.937668 25 O 2.783936 2.505673 2.938920 3.509874 4.564895 21 22 23 24 25 21 C 0.000000 22 C 2.273975 0.000000 23 O 1.409910 1.410453 0.000000 24 O 1.218791 3.405181 2.240306 0.000000 25 O 3.404686 1.218647 2.240252 4.445215 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.384181 0.799123 1.447924 2 6 0 1.440467 1.333966 0.111138 3 6 0 1.403387 -1.346329 0.133811 4 6 0 1.269815 -0.779998 1.453399 5 1 0 2.341156 1.011983 1.999880 6 1 0 0.536836 1.229504 2.039860 7 1 0 2.114465 -1.111403 2.118657 8 1 0 0.308306 -1.086245 1.940369 9 6 0 2.371488 0.764633 -0.830010 10 1 0 2.152651 1.084503 -1.880244 11 1 0 3.426554 1.071829 -0.589050 12 6 0 2.409515 -0.819800 -0.751975 13 1 0 2.328652 -1.240082 -1.785598 14 1 0 3.439253 -1.048931 -0.360260 15 1 0 0.728247 -2.146628 -0.188154 16 1 0 0.748860 2.129520 -0.187389 17 6 0 -0.767788 0.680645 -1.256501 18 1 0 -0.291867 1.369347 -1.953904 19 6 0 -0.775777 -0.678499 -1.253570 20 1 0 -0.309657 -1.375987 -1.948902 21 6 0 -1.680733 -1.128241 -0.155428 22 6 0 -1.660675 1.145645 -0.155147 23 8 0 -2.205054 0.012999 0.485278 24 8 0 -2.037374 -2.211140 0.275374 25 8 0 -1.993414 2.233854 0.280959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1528572 0.7188418 0.5895417 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3054171875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001020 -0.000556 -0.001597 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.694777997040E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033084 -0.000048127 -0.000001750 2 6 -0.000275635 -0.000055838 -0.000174822 3 6 0.000210683 0.000228759 0.000234915 4 6 -0.000031189 -0.000061012 -0.000018886 5 1 0.000007354 0.000023845 0.000000641 6 1 0.000070192 0.000067337 0.000039546 7 1 -0.000005003 -0.000079722 0.000069015 8 1 -0.000078809 0.000100353 -0.000125884 9 6 0.000015173 0.000055962 -0.000011879 10 1 0.000025036 -0.000022496 0.000072376 11 1 0.000063192 0.000024408 -0.000045102 12 6 -0.000071537 0.000072771 0.000034660 13 1 -0.000036789 -0.000026029 -0.000071576 14 1 -0.000059651 0.000030986 0.000049217 15 1 -0.000051137 -0.000189171 -0.000290881 16 1 0.000129610 -0.000114992 0.000038528 17 6 0.000325587 0.000094227 0.000036573 18 1 -0.000033101 -0.000015254 -0.000018411 19 6 -0.000304876 0.000033359 0.000077178 20 1 0.000051104 -0.000058396 0.000073354 21 6 0.000094502 0.000129578 0.000033358 22 6 -0.000150217 0.000077366 -0.000081319 23 8 0.000108018 -0.000036539 0.000073255 24 8 0.000072505 -0.000138806 0.000081669 25 8 -0.000108098 -0.000092567 -0.000073777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325587 RMS 0.000108826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190320 RMS 0.000055626 Search for a saddle point. Step number 94 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 90 91 92 93 94 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00478 0.00053 0.00167 0.00208 0.00554 Eigenvalues --- 0.00872 0.01042 0.01504 0.01921 0.02089 Eigenvalues --- 0.02414 0.02780 0.03089 0.03209 0.03436 Eigenvalues --- 0.03669 0.03739 0.03849 0.04051 0.04478 Eigenvalues --- 0.04580 0.04959 0.05045 0.05464 0.05669 Eigenvalues --- 0.06098 0.06400 0.06597 0.06919 0.07320 Eigenvalues --- 0.07544 0.07947 0.08554 0.09303 0.09972 Eigenvalues --- 0.11176 0.12622 0.13016 0.14560 0.16860 Eigenvalues --- 0.17566 0.20743 0.23888 0.26410 0.28755 Eigenvalues --- 0.31089 0.31641 0.31788 0.31964 0.33061 Eigenvalues --- 0.33671 0.34292 0.34954 0.35283 0.35401 Eigenvalues --- 0.35865 0.37705 0.37891 0.38827 0.39488 Eigenvalues --- 0.42321 0.46532 0.46943 0.48618 0.57170 Eigenvalues --- 0.60247 0.72152 1.19214 1.20316 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 D49 1 -0.55745 -0.38566 -0.20699 0.20471 0.19845 D40 A18 D42 D50 A12 1 -0.19070 0.18089 -0.17516 0.16801 0.13481 RFO step: Lambda0=1.679097967D-07 Lambda=-3.79087234D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00496650 RMS(Int)= 0.00001452 Iteration 2 RMS(Cart)= 0.00001806 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72293 0.00011 0.00000 0.00006 0.00006 2.72299 R2 2.99194 0.00001 0.00000 -0.00017 -0.00017 2.99177 R3 2.12606 0.00000 0.00000 0.00010 0.00010 2.12616 R4 2.11583 -0.00005 0.00000 -0.00010 -0.00010 2.11573 R5 2.72324 0.00007 0.00000 0.00048 0.00048 2.72372 R6 2.07039 0.00000 0.00000 -0.00011 -0.00011 2.07028 R7 5.06138 0.00003 0.00000 -0.00079 -0.00079 5.06059 R8 2.72533 -0.00004 0.00000 0.00055 0.00055 2.72588 R9 2.72156 0.00000 0.00000 0.00012 0.00012 2.72169 R10 2.07005 0.00001 0.00000 0.00005 0.00005 2.07010 R11 5.04227 -0.00018 0.00000 -0.00724 -0.00724 5.03503 R12 2.12611 0.00000 0.00000 -0.00003 -0.00003 2.12609 R13 2.11736 0.00015 0.00000 0.00024 0.00024 2.11759 R14 2.11548 0.00000 0.00000 0.00003 0.00003 2.11551 R15 2.12592 0.00000 0.00000 0.00004 0.00004 2.12595 R16 2.99863 0.00005 0.00000 -0.00054 -0.00054 2.99809 R17 2.11409 0.00000 0.00000 -0.00004 -0.00004 2.11405 R18 2.12651 0.00000 0.00000 0.00004 0.00004 2.12655 R19 2.05900 0.00001 0.00000 0.00001 0.00001 2.05901 R20 2.56846 -0.00002 0.00000 0.00034 0.00034 2.56880 R21 2.81972 0.00000 0.00000 -0.00011 -0.00011 2.81961 R22 2.05906 -0.00001 0.00000 -0.00004 -0.00004 2.05902 R23 2.82015 -0.00001 0.00000 -0.00003 -0.00003 2.82011 R24 2.66434 0.00001 0.00000 -0.00002 -0.00002 2.66432 R25 2.30318 -0.00014 0.00000 0.00003 0.00003 2.30321 R26 2.66537 -0.00006 0.00000 -0.00017 -0.00018 2.66519 R27 2.30291 0.00009 0.00000 0.00004 0.00004 2.30295 A1 1.95653 -0.00002 0.00000 -0.00080 -0.00082 1.95571 A2 1.93018 0.00003 0.00000 -0.00074 -0.00073 1.92944 A3 1.95774 0.00004 0.00000 0.00130 0.00131 1.95905 A4 1.82187 -0.00002 0.00000 0.00028 0.00029 1.82216 A5 1.90381 -0.00002 0.00000 -0.00015 -0.00015 1.90366 A6 1.88771 -0.00002 0.00000 0.00005 0.00005 1.88775 A7 2.07657 -0.00005 0.00000 -0.00124 -0.00124 2.07533 A8 2.09169 0.00001 0.00000 0.00069 0.00069 2.09238 A9 1.92941 0.00001 0.00000 0.00439 0.00439 1.93380 A10 2.11385 0.00004 0.00000 0.00057 0.00057 2.11442 A11 1.67379 -0.00003 0.00000 -0.00391 -0.00390 1.66989 A12 1.06732 0.00009 0.00000 0.00077 0.00077 1.06810 A13 2.07591 0.00005 0.00000 0.00012 0.00012 2.07602 A14 2.09295 -0.00008 0.00000 -0.00019 -0.00018 2.09276 A15 1.87741 0.00001 0.00000 -0.00010 -0.00010 1.87731 A16 2.11402 0.00003 0.00000 0.00009 0.00010 2.11411 A17 1.73073 -0.00004 0.00000 -0.00137 -0.00137 1.72936 A18 1.07774 -0.00006 0.00000 0.00261 0.00261 1.08034 A19 1.96255 0.00004 0.00000 0.00049 0.00047 1.96302 A20 1.81481 -0.00003 0.00000 -0.00030 -0.00029 1.81452 A21 1.91357 0.00002 0.00000 0.00021 0.00022 1.91378 A22 1.93459 -0.00002 0.00000 0.00043 0.00043 1.93503 A23 1.94961 -0.00005 0.00000 -0.00059 -0.00059 1.94902 A24 1.88257 0.00005 0.00000 -0.00023 -0.00024 1.88233 A25 1.95359 -0.00002 0.00000 -0.00024 -0.00024 1.95336 A26 1.93707 0.00000 0.00000 -0.00018 -0.00018 1.93689 A27 1.95827 0.00005 0.00000 0.00031 0.00030 1.95857 A28 1.88205 0.00001 0.00000 -0.00010 -0.00010 1.88195 A29 1.91360 0.00000 0.00000 0.00042 0.00043 1.91402 A30 1.81280 -0.00003 0.00000 -0.00022 -0.00021 1.81259 A31 1.95903 -0.00004 0.00000 -0.00019 -0.00020 1.95883 A32 1.96104 0.00002 0.00000 0.00023 0.00023 1.96128 A33 1.92916 0.00000 0.00000 -0.00029 -0.00029 1.92887 A34 1.90493 0.00000 0.00000 -0.00003 -0.00002 1.90490 A35 1.81559 0.00002 0.00000 0.00025 0.00025 1.81584 A36 1.88732 -0.00001 0.00000 0.00004 0.00003 1.88735 A37 1.38221 0.00008 0.00000 0.00043 0.00043 1.38264 A38 1.82107 -0.00006 0.00000 -0.00185 -0.00185 1.81921 A39 1.61126 0.00005 0.00000 0.00313 0.00314 1.61440 A40 2.26012 -0.00002 0.00000 0.00031 0.00031 2.26043 A41 2.13748 -0.00003 0.00000 -0.00038 -0.00038 2.13710 A42 1.88233 0.00004 0.00000 -0.00007 -0.00007 1.88226 A43 1.81997 0.00009 0.00000 0.00234 0.00234 1.82230 A44 1.39207 -0.00006 0.00000 -0.00050 -0.00050 1.39157 A45 1.60801 -0.00013 0.00000 -0.00178 -0.00178 1.60623 A46 2.26039 0.00003 0.00000 0.00004 0.00004 2.26043 A47 1.88232 -0.00004 0.00000 -0.00013 -0.00013 1.88219 A48 2.13658 0.00002 0.00000 0.00008 0.00008 2.13666 A49 1.89226 0.00002 0.00000 0.00011 0.00011 1.89238 A50 2.35364 0.00002 0.00000 -0.00003 -0.00003 2.35361 A51 2.03728 -0.00004 0.00000 -0.00008 -0.00008 2.03719 A52 1.89214 -0.00001 0.00000 0.00016 0.00016 1.89230 A53 2.35436 -0.00002 0.00000 -0.00014 -0.00014 2.35422 A54 2.03668 0.00003 0.00000 -0.00002 -0.00002 2.03666 A55 1.87564 0.00000 0.00000 -0.00005 -0.00006 1.87558 D1 -0.86230 0.00002 0.00000 -0.00627 -0.00627 -0.86857 D2 2.23018 0.00005 0.00000 -0.00581 -0.00581 2.22437 D3 1.04808 -0.00005 0.00000 -0.00888 -0.00888 1.03920 D4 1.16299 0.00000 0.00000 -0.00688 -0.00688 1.15611 D5 -2.02770 0.00004 0.00000 -0.00642 -0.00642 -2.03413 D6 3.07338 -0.00007 0.00000 -0.00948 -0.00949 3.06389 D7 -3.01122 0.00003 0.00000 -0.00645 -0.00644 -3.01766 D8 0.08126 0.00007 0.00000 -0.00599 -0.00598 0.07528 D9 -1.10084 -0.00003 0.00000 -0.00905 -0.00905 -1.10989 D10 0.11790 0.00003 0.00000 0.01050 0.01050 0.12840 D11 2.21184 0.00000 0.00000 0.01109 0.01109 2.22292 D12 -2.06216 0.00005 0.00000 0.01076 0.01076 -2.05140 D13 -1.97191 0.00001 0.00000 0.01163 0.01163 -1.96028 D14 0.12202 -0.00001 0.00000 0.01222 0.01222 0.13424 D15 2.13121 0.00003 0.00000 0.01189 0.01190 2.14310 D16 2.29694 0.00005 0.00000 0.01150 0.01150 2.30843 D17 -1.89231 0.00003 0.00000 0.01209 0.01209 -1.88023 D18 0.11687 0.00007 0.00000 0.01176 0.01176 0.12863 D19 2.89953 0.00002 0.00000 -0.00172 -0.00172 2.89781 D20 -1.27994 0.00001 0.00000 -0.00213 -0.00213 -1.28206 D21 0.73953 0.00000 0.00000 -0.00232 -0.00232 0.73721 D22 -0.19232 -0.00002 0.00000 -0.00218 -0.00218 -0.19450 D23 1.91141 -0.00002 0.00000 -0.00260 -0.00259 1.90881 D24 -2.35231 -0.00003 0.00000 -0.00279 -0.00279 -2.35510 D25 0.85007 0.00005 0.00000 -0.00389 -0.00390 0.84618 D26 2.95379 0.00005 0.00000 -0.00431 -0.00431 2.94949 D27 -1.30992 0.00004 0.00000 -0.00450 -0.00450 -1.31442 D28 3.00563 0.00003 0.00000 -0.00007 -0.00006 3.00557 D29 -1.03862 0.00002 0.00000 0.00040 0.00041 -1.03820 D30 0.86529 0.00007 0.00000 0.00098 0.00099 0.86628 D31 -1.11370 -0.00005 0.00000 -0.00185 -0.00185 -1.11555 D32 1.12524 -0.00005 0.00000 -0.00138 -0.00138 1.12386 D33 3.02914 0.00000 0.00000 -0.00080 -0.00081 3.02834 D34 1.02299 0.00000 0.00000 0.00093 0.00093 1.02392 D35 -3.02125 0.00000 0.00000 0.00140 0.00140 -3.01985 D36 -1.11735 0.00005 0.00000 0.00198 0.00197 -1.11537 D37 0.73134 -0.00001 0.00000 -0.00694 -0.00694 0.72441 D38 -1.29171 0.00001 0.00000 -0.00715 -0.00715 -1.29886 D39 2.89150 0.00000 0.00000 -0.00674 -0.00675 2.88475 D40 -2.38358 0.00008 0.00000 -0.00814 -0.00814 -2.39172 D41 1.87655 0.00011 0.00000 -0.00835 -0.00835 1.86820 D42 -0.22342 0.00009 0.00000 -0.00795 -0.00795 -0.23137 D43 -1.21410 0.00001 0.00000 -0.00519 -0.00519 -1.21929 D44 3.04603 0.00004 0.00000 -0.00540 -0.00540 3.04063 D45 0.94606 0.00002 0.00000 -0.00500 -0.00500 0.94106 D46 -0.85340 0.00004 0.00000 -0.00171 -0.00171 -0.85511 D47 -3.00819 0.00005 0.00000 -0.00170 -0.00170 -3.00989 D48 1.16498 0.00004 0.00000 -0.00170 -0.00170 1.16328 D49 2.26119 -0.00005 0.00000 -0.00049 -0.00049 2.26069 D50 0.10640 -0.00004 0.00000 -0.00049 -0.00049 0.10591 D51 -2.00361 -0.00005 0.00000 -0.00049 -0.00049 -2.00410 D52 1.17139 0.00005 0.00000 -0.00273 -0.00273 1.16866 D53 -0.98340 0.00005 0.00000 -0.00272 -0.00272 -0.98612 D54 -3.09341 0.00005 0.00000 -0.00272 -0.00272 -3.09614 D55 1.04390 -0.00003 0.00000 -0.00296 -0.00297 1.04093 D56 -2.99828 -0.00001 0.00000 -0.00308 -0.00308 -3.00136 D57 -0.85894 0.00004 0.00000 -0.00262 -0.00263 -0.86156 D58 -1.12759 -0.00006 0.00000 -0.00238 -0.00238 -1.12997 D59 1.11343 -0.00005 0.00000 -0.00250 -0.00250 1.11093 D60 -3.03042 0.00000 0.00000 -0.00204 -0.00204 -3.03246 D61 3.05229 -0.00013 0.00000 -0.00287 -0.00287 3.04942 D62 -0.98988 -0.00011 0.00000 -0.00299 -0.00299 -0.99287 D63 1.14946 -0.00006 0.00000 -0.00253 -0.00253 1.14692 D64 0.11172 -0.00005 0.00000 0.00611 0.00611 0.11783 D65 2.29762 -0.00005 0.00000 0.00625 0.00625 2.30387 D66 -1.97433 -0.00005 0.00000 0.00640 0.00641 -1.96793 D67 -2.07046 -0.00005 0.00000 0.00588 0.00588 -2.06457 D68 0.11545 -0.00005 0.00000 0.00603 0.00603 0.12147 D69 2.12668 -0.00005 0.00000 0.00618 0.00618 2.13286 D70 2.20515 -0.00005 0.00000 0.00592 0.00592 2.21107 D71 -1.89214 -0.00004 0.00000 0.00606 0.00606 -1.88607 D72 0.11909 -0.00004 0.00000 0.00622 0.00622 0.12531 D73 0.00990 0.00001 0.00000 0.00204 0.00204 0.01194 D74 -1.53296 0.00001 0.00000 0.00078 0.00078 -1.53218 D75 1.70328 -0.00010 0.00000 0.00089 0.00089 1.70417 D76 1.54062 0.00006 0.00000 0.00117 0.00117 1.54179 D77 -0.00224 0.00005 0.00000 -0.00010 -0.00010 -0.00234 D78 -3.04919 -0.00006 0.00000 0.00002 0.00002 -3.04917 D79 -1.68742 -0.00002 0.00000 -0.00070 -0.00070 -1.68812 D80 3.05291 -0.00003 0.00000 -0.00196 -0.00196 3.05094 D81 0.00596 -0.00014 0.00000 -0.00185 -0.00185 0.00411 D82 -1.85901 0.00019 0.00000 0.00300 0.00300 -1.85601 D83 1.27846 0.00012 0.00000 0.00386 0.00387 1.28233 D84 3.05130 0.00007 0.00000 0.00045 0.00045 3.05175 D85 -0.09442 0.00000 0.00000 0.00131 0.00131 -0.09310 D86 -0.01124 0.00014 0.00000 0.00211 0.00211 -0.00913 D87 3.12623 0.00007 0.00000 0.00298 0.00298 3.12921 D88 1.84669 0.00015 0.00000 0.00285 0.00285 1.84953 D89 -1.29424 0.00013 0.00000 0.00353 0.00353 -1.29071 D90 0.00121 0.00009 0.00000 0.00100 0.00100 0.00221 D91 -3.13972 0.00007 0.00000 0.00169 0.00169 -3.13803 D92 -3.05391 -0.00001 0.00000 0.00111 0.00111 -3.05280 D93 0.08835 -0.00003 0.00000 0.00180 0.00180 0.09014 D94 -0.00823 0.00000 0.00000 0.00034 0.00034 -0.00789 D95 3.13283 0.00001 0.00000 -0.00021 -0.00021 3.13263 D96 0.01180 -0.00008 0.00000 -0.00145 -0.00145 0.01036 D97 -3.12652 -0.00003 0.00000 -0.00213 -0.00213 -3.12866 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.026267 0.001800 NO RMS Displacement 0.004965 0.001200 NO Predicted change in Energy=-1.817371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722747 -0.796914 -0.617453 2 6 0 1.544926 -1.317038 0.029480 3 6 0 1.571315 1.363175 -0.033269 4 6 0 2.685517 0.781025 -0.740649 5 1 0 3.638697 -1.007796 0.000968 6 1 0 2.878475 -1.239643 -1.633934 7 1 0 3.662484 1.111575 -0.291127 8 1 0 2.688152 1.074762 -1.822045 9 6 0 1.120712 -0.734229 1.277602 10 1 0 0.078952 -1.041008 1.549365 11 1 0 1.801237 -1.043481 2.118368 12 6 0 1.225461 0.848795 1.266782 13 1 0 0.270424 1.282316 1.655978 14 1 0 2.040485 1.073550 2.009458 15 1 0 0.989466 2.166918 -0.497450 16 1 0 0.963414 -2.111040 -0.451790 17 6 0 -0.661234 -0.653853 -1.335969 18 1 0 -1.077430 -1.335679 -0.594968 19 6 0 -0.649405 0.705369 -1.350404 20 1 0 -1.055250 1.409922 -0.625083 21 6 0 -0.069650 1.143760 -2.653774 22 6 0 -0.084225 -1.129879 -2.626994 23 8 0 0.255794 -0.003914 -3.405265 24 8 0 0.166967 2.222179 -3.170024 25 8 0 0.142735 -2.222536 -3.116628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440943 0.000000 3 C 2.516555 2.681077 0.000000 4 C 1.583178 2.509166 1.442474 0.000000 5 H 1.125113 2.116677 3.145909 2.158340 0.000000 6 H 1.119595 2.133375 3.323471 2.217722 1.817855 7 H 2.152190 3.238056 2.121976 1.125077 2.139537 8 H 2.226075 3.233546 2.128433 1.120583 2.926425 9 C 2.482273 1.441331 2.514066 2.969503 2.836350 10 H 3.427001 2.129630 3.242217 3.918948 3.882064 11 H 2.897360 2.122259 3.236417 3.504961 2.803732 12 C 2.915573 2.514719 1.440254 2.483170 3.297412 13 H 3.937712 3.320617 2.133638 3.439155 4.396469 14 H 3.296177 3.143375 2.115830 2.839847 3.304591 15 H 3.435544 3.567091 1.095452 2.203731 4.164811 16 H 2.202187 1.095543 3.551742 3.378331 2.929041 17 C 3.462378 2.677948 3.278674 3.689718 4.516867 18 H 3.838245 2.695743 3.822979 4.319888 4.764925 19 C 3.763705 3.287749 2.664422 3.391051 4.811336 20 H 4.375323 3.824353 2.692819 3.795024 5.316996 21 C 3.963623 3.982742 3.099670 3.373807 5.042687 22 C 3.468172 3.121861 3.960245 3.857632 4.558645 23 O 3.806127 3.896617 3.869093 3.690510 4.904512 24 O 4.707712 4.966050 3.542501 3.784426 5.704458 25 O 3.864549 3.561468 4.940168 4.596998 4.839086 6 7 8 9 10 6 H 0.000000 7 H 2.818870 0.000000 8 H 2.329824 1.815044 0.000000 9 C 3.438345 3.511198 3.916265 0.000000 10 H 4.243840 4.567574 4.759287 1.119479 0.000000 11 H 3.908797 3.730171 4.560748 1.125006 1.813846 12 C 3.938043 2.904344 3.425109 1.586523 2.228384 13 H 4.897523 3.914900 4.240888 2.220949 2.333638 14 H 4.396294 2.815141 3.885858 2.156307 2.920728 15 H 4.057660 2.881205 2.415137 3.403629 3.912707 16 H 2.413350 4.206666 3.873197 2.216111 2.435542 17 C 3.600204 4.785704 3.800364 3.164261 3.003817 18 H 4.091193 5.343047 4.636330 2.949592 2.454020 19 C 4.038489 4.458638 3.390897 3.480254 3.462513 20 H 4.848935 4.738940 3.944377 3.598945 3.467232 21 C 3.925829 4.417234 2.881321 4.516583 4.739375 22 C 3.126630 4.951588 3.632419 4.105397 4.180491 23 O 3.397514 4.748442 3.096207 4.817747 5.065096 24 O 4.657904 4.662631 3.080583 5.425068 5.738360 25 O 3.263240 5.611451 4.362026 4.741387 4.813685 11 12 13 14 15 11 H 0.000000 12 C 2.153469 0.000000 13 H 2.822503 1.118709 0.000000 14 H 2.133289 1.125321 1.817043 0.000000 15 H 4.219968 2.214871 2.436554 2.929963 0.000000 16 H 2.906431 3.432606 4.054354 4.166466 4.278280 17 C 4.260049 3.548504 3.683543 4.634123 3.374118 18 H 3.966648 3.679857 3.706396 4.723221 4.068139 19 C 4.593092 3.222631 3.196449 4.319692 2.355749 20 H 4.658887 3.015901 2.641389 4.078913 2.184078 21 C 5.572933 4.139453 4.325369 5.118919 2.611190 22 C 5.106946 4.559816 4.928318 5.555735 4.068985 23 O 5.829204 4.847204 5.222144 5.802179 3.702185 24 O 6.426699 4.763595 4.917758 5.626407 2.796821 25 O 5.616581 5.460737 5.922673 6.382977 5.181153 16 17 18 19 20 16 H 0.000000 17 C 2.354707 0.000000 18 H 2.187859 1.089582 0.000000 19 C 3.367618 1.359350 2.218054 0.000000 20 H 4.062291 2.218057 2.745856 1.089585 0.000000 21 C 4.063211 2.306078 3.376673 1.492339 2.271087 22 C 2.606096 1.492074 2.271110 2.305915 3.376555 23 O 3.696447 2.354856 3.383616 2.354766 3.383368 24 O 5.176863 3.510162 4.564843 2.505632 2.937737 25 O 2.790575 2.505568 2.938381 3.509937 4.564834 21 22 23 24 25 21 C 0.000000 22 C 2.273844 0.000000 23 O 1.409897 1.410360 0.000000 24 O 1.218806 3.405037 2.240250 0.000000 25 O 3.404598 1.218667 2.240173 4.445102 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391068 0.800072 1.449471 2 6 0 1.439375 1.336320 0.112900 3 6 0 1.402952 -1.344437 0.132661 4 6 0 1.268866 -0.778379 1.452635 5 1 0 2.354042 1.007295 1.993180 6 1 0 0.551172 1.233224 2.049845 7 1 0 2.109840 -1.114463 2.120173 8 1 0 0.304426 -1.080725 1.936525 9 6 0 2.366265 0.767454 -0.832986 10 1 0 2.140930 1.086114 -1.882229 11 1 0 3.422060 1.077009 -0.598228 12 6 0 2.408203 -0.816517 -0.753400 13 1 0 2.328884 -1.237978 -1.786643 14 1 0 3.438225 -1.042967 -0.360816 15 1 0 0.729431 -2.146372 -0.188718 16 1 0 0.746072 2.131870 -0.181457 17 6 0 -0.768698 0.682949 -1.254185 18 1 0 -0.295132 1.374512 -1.950364 19 6 0 -0.772327 -0.676396 -1.253351 20 1 0 -0.304087 -1.371329 -1.949781 21 6 0 -1.675840 -1.130548 -0.155859 22 6 0 -1.665078 1.143270 -0.153779 23 8 0 -2.204829 0.008017 0.485740 24 8 0 -2.027939 -2.215206 0.274293 25 8 0 -2.004055 2.229825 0.281700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1527402 0.7190734 0.5897407 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3308034914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000402 -0.000304 -0.000909 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.695028443880E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028918 0.000069143 0.000015685 2 6 -0.000345614 0.000026229 -0.000130281 3 6 0.000235897 0.000109770 0.000129984 4 6 -0.000097284 -0.000088399 -0.000050184 5 1 0.000018650 0.000018106 -0.000020566 6 1 0.000015142 0.000081777 0.000068537 7 1 -0.000021616 -0.000063828 0.000085328 8 1 -0.000087092 0.000123791 -0.000088643 9 6 -0.000005806 -0.000048339 -0.000022057 10 1 0.000023715 -0.000006954 0.000076298 11 1 0.000055862 -0.000007312 -0.000042559 12 6 -0.000004243 0.000068716 0.000000789 13 1 -0.000044560 -0.000017492 -0.000079280 14 1 -0.000061198 0.000035193 0.000059492 15 1 -0.000002818 -0.000163275 -0.000275139 16 1 0.000131406 -0.000115508 0.000035780 17 6 0.000300980 0.000154821 0.000003953 18 1 -0.000029795 0.000016930 -0.000010454 19 6 -0.000184556 -0.000055559 0.000107441 20 1 0.000036108 -0.000064925 0.000082195 21 6 0.000080165 0.000141007 0.000027884 22 6 -0.000113940 -0.000024857 -0.000021902 23 8 0.000089506 0.000019240 0.000040859 24 8 0.000059867 -0.000113831 0.000063877 25 8 -0.000077694 -0.000094443 -0.000057037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345614 RMS 0.000099325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201109 RMS 0.000053104 Search for a saddle point. Step number 95 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 90 91 92 93 94 95 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00487 0.00068 0.00168 0.00208 0.00551 Eigenvalues --- 0.00871 0.01042 0.01503 0.01922 0.02090 Eigenvalues --- 0.02413 0.02773 0.03089 0.03208 0.03437 Eigenvalues --- 0.03669 0.03739 0.03849 0.04051 0.04478 Eigenvalues --- 0.04578 0.04954 0.05044 0.05460 0.05669 Eigenvalues --- 0.06098 0.06400 0.06596 0.06918 0.07314 Eigenvalues --- 0.07543 0.07938 0.08549 0.09302 0.09970 Eigenvalues --- 0.11166 0.12619 0.13010 0.14553 0.16858 Eigenvalues --- 0.17562 0.20692 0.23796 0.26407 0.28752 Eigenvalues --- 0.31089 0.31641 0.31786 0.31964 0.33059 Eigenvalues --- 0.33670 0.34287 0.34953 0.35282 0.35401 Eigenvalues --- 0.35864 0.37692 0.37862 0.38822 0.39479 Eigenvalues --- 0.42317 0.46523 0.46933 0.48576 0.57147 Eigenvalues --- 0.60242 0.72147 1.19198 1.20313 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 D40 1 -0.56133 -0.38413 -0.21522 0.20111 -0.19912 D49 D42 A18 D50 A12 1 0.19456 -0.18273 0.18271 0.16485 0.13396 RFO step: Lambda0=1.007956792D-07 Lambda=-2.70839876D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00350503 RMS(Int)= 0.00000672 Iteration 2 RMS(Cart)= 0.00000841 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72299 0.00010 0.00000 0.00009 0.00009 2.72308 R2 2.99177 -0.00006 0.00000 -0.00029 -0.00029 2.99149 R3 2.12616 0.00000 0.00000 0.00004 0.00004 2.12619 R4 2.11573 -0.00009 0.00000 -0.00034 -0.00034 2.11538 R5 2.72372 -0.00001 0.00000 -0.00013 -0.00013 2.72359 R6 2.07028 0.00000 0.00000 -0.00012 -0.00012 2.07016 R7 5.06059 -0.00005 0.00000 0.00278 0.00278 5.06336 R8 2.72588 -0.00019 0.00000 -0.00026 -0.00026 2.72562 R9 2.72169 0.00000 0.00000 -0.00024 -0.00024 2.72144 R10 2.07010 0.00000 0.00000 0.00008 0.00008 2.07019 R11 5.03503 -0.00020 0.00000 0.00054 0.00054 5.03557 R12 2.12609 0.00000 0.00000 -0.00002 -0.00002 2.12607 R13 2.11759 0.00012 0.00000 0.00014 0.00014 2.11773 R14 2.11551 0.00000 0.00000 -0.00007 -0.00007 2.11544 R15 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 R16 2.99809 0.00007 0.00000 0.00060 0.00060 2.99869 R17 2.11405 0.00000 0.00000 0.00003 0.00003 2.11409 R18 2.12655 0.00000 0.00000 -0.00008 -0.00008 2.12647 R19 2.05901 -0.00001 0.00000 0.00000 0.00000 2.05901 R20 2.56880 -0.00010 0.00000 -0.00032 -0.00032 2.56848 R21 2.81961 0.00000 0.00000 -0.00001 -0.00001 2.81960 R22 2.05902 0.00000 0.00000 0.00002 0.00002 2.05903 R23 2.82011 0.00000 0.00000 0.00018 0.00018 2.82029 R24 2.66432 0.00002 0.00000 0.00001 0.00001 2.66433 R25 2.30321 -0.00012 0.00000 -0.00001 -0.00001 2.30320 R26 2.66519 0.00001 0.00000 0.00013 0.00013 2.66533 R27 2.30295 0.00009 0.00000 -0.00002 -0.00002 2.30292 A1 1.95571 0.00002 0.00000 -0.00007 -0.00008 1.95563 A2 1.92944 0.00004 0.00000 -0.00014 -0.00013 1.92931 A3 1.95905 0.00001 0.00000 0.00051 0.00052 1.95956 A4 1.82216 -0.00003 0.00000 0.00004 0.00004 1.82221 A5 1.90366 -0.00003 0.00000 -0.00052 -0.00052 1.90314 A6 1.88775 -0.00001 0.00000 0.00014 0.00014 1.88789 A7 2.07533 -0.00004 0.00000 -0.00110 -0.00110 2.07423 A8 2.09238 -0.00001 0.00000 0.00043 0.00043 2.09281 A9 1.93380 -0.00005 0.00000 0.00220 0.00220 1.93599 A10 2.11442 0.00004 0.00000 0.00068 0.00068 2.11510 A11 1.66989 0.00002 0.00000 -0.00052 -0.00052 1.66937 A12 1.06810 0.00007 0.00000 -0.00112 -0.00112 1.06698 A13 2.07602 0.00007 0.00000 0.00070 0.00070 2.07672 A14 2.09276 -0.00010 0.00000 -0.00106 -0.00106 2.09170 A15 1.87731 -0.00001 0.00000 -0.00140 -0.00140 1.87591 A16 2.11411 0.00003 0.00000 0.00032 0.00032 2.11443 A17 1.72936 -0.00003 0.00000 -0.00062 -0.00062 1.72874 A18 1.08034 -0.00004 0.00000 0.00018 0.00018 1.08052 A19 1.96302 0.00001 0.00000 -0.00020 -0.00021 1.96281 A20 1.81452 -0.00003 0.00000 -0.00028 -0.00027 1.81425 A21 1.91378 0.00007 0.00000 0.00102 0.00102 1.91480 A22 1.93503 -0.00002 0.00000 0.00044 0.00044 1.93547 A23 1.94902 -0.00007 0.00000 -0.00102 -0.00101 1.94801 A24 1.88233 0.00005 0.00000 0.00012 0.00012 1.88245 A25 1.95336 0.00000 0.00000 0.00045 0.00045 1.95381 A26 1.93689 0.00001 0.00000 -0.00004 -0.00004 1.93685 A27 1.95857 -0.00002 0.00000 -0.00028 -0.00028 1.95829 A28 1.88195 0.00000 0.00000 0.00003 0.00002 1.88198 A29 1.91402 0.00002 0.00000 0.00001 0.00002 1.91404 A30 1.81259 0.00000 0.00000 -0.00022 -0.00022 1.81237 A31 1.95883 -0.00001 0.00000 -0.00001 -0.00001 1.95882 A32 1.96128 0.00001 0.00000 -0.00017 -0.00017 1.96110 A33 1.92887 -0.00001 0.00000 0.00047 0.00047 1.92935 A34 1.90490 -0.00001 0.00000 -0.00037 -0.00037 1.90453 A35 1.81584 0.00002 0.00000 -0.00005 -0.00005 1.81580 A36 1.88735 0.00000 0.00000 0.00014 0.00014 1.88749 A37 1.38264 0.00007 0.00000 0.00043 0.00043 1.38307 A38 1.81921 -0.00006 0.00000 -0.00257 -0.00257 1.81664 A39 1.61440 0.00002 0.00000 0.00201 0.00201 1.61641 A40 2.26043 -0.00003 0.00000 -0.00020 -0.00020 2.26023 A41 2.13710 -0.00003 0.00000 -0.00010 -0.00010 2.13700 A42 1.88226 0.00006 0.00000 0.00031 0.00031 1.88257 A43 1.82230 0.00009 0.00000 0.00250 0.00249 1.82480 A44 1.39157 -0.00003 0.00000 -0.00087 -0.00086 1.39071 A45 1.60623 -0.00014 0.00000 -0.00275 -0.00274 1.60349 A46 2.26043 0.00001 0.00000 -0.00022 -0.00022 2.26021 A47 1.88219 -0.00002 0.00000 -0.00013 -0.00013 1.88206 A48 2.13666 0.00002 0.00000 0.00045 0.00045 2.13710 A49 1.89238 0.00000 0.00000 -0.00002 -0.00002 1.89236 A50 2.35361 0.00002 0.00000 0.00011 0.00011 2.35373 A51 2.03719 -0.00003 0.00000 -0.00009 -0.00009 2.03710 A52 1.89230 -0.00004 0.00000 -0.00023 -0.00023 1.89208 A53 2.35422 -0.00001 0.00000 0.00010 0.00010 2.35432 A54 2.03666 0.00005 0.00000 0.00013 0.00013 2.03679 A55 1.87558 0.00000 0.00000 0.00007 0.00007 1.87565 D1 -0.86857 0.00000 0.00000 -0.00514 -0.00514 -0.87371 D2 2.22437 0.00003 0.00000 -0.00509 -0.00509 2.21928 D3 1.03920 -0.00003 0.00000 -0.00489 -0.00489 1.03431 D4 1.15611 0.00000 0.00000 -0.00522 -0.00522 1.15089 D5 -2.03413 0.00003 0.00000 -0.00517 -0.00517 -2.03930 D6 3.06389 -0.00003 0.00000 -0.00496 -0.00497 3.05892 D7 -3.01766 0.00003 0.00000 -0.00479 -0.00479 -3.02245 D8 0.07528 0.00005 0.00000 -0.00474 -0.00474 0.07054 D9 -1.10989 -0.00001 0.00000 -0.00453 -0.00453 -1.11442 D10 0.12840 0.00003 0.00000 0.00806 0.00806 0.13646 D11 2.22292 0.00000 0.00000 0.00831 0.00831 2.23123 D12 -2.05140 0.00006 0.00000 0.00876 0.00876 -2.04264 D13 -1.96028 -0.00001 0.00000 0.00823 0.00823 -1.95205 D14 0.13424 -0.00004 0.00000 0.00848 0.00848 0.14272 D15 2.14310 0.00003 0.00000 0.00893 0.00893 2.15204 D16 2.30843 0.00003 0.00000 0.00829 0.00829 2.31672 D17 -1.88023 0.00000 0.00000 0.00854 0.00854 -1.87169 D18 0.12863 0.00006 0.00000 0.00899 0.00899 0.13762 D19 2.89781 -0.00001 0.00000 -0.00109 -0.00109 2.89671 D20 -1.28206 -0.00002 0.00000 -0.00078 -0.00078 -1.28284 D21 0.73721 -0.00002 0.00000 -0.00124 -0.00125 0.73596 D22 -0.19450 -0.00004 0.00000 -0.00113 -0.00113 -0.19563 D23 1.90881 -0.00004 0.00000 -0.00082 -0.00082 1.90799 D24 -2.35510 -0.00005 0.00000 -0.00129 -0.00129 -2.35639 D25 0.84618 0.00005 0.00000 -0.00296 -0.00296 0.84321 D26 2.94949 0.00005 0.00000 -0.00265 -0.00265 2.94684 D27 -1.31442 0.00004 0.00000 -0.00312 -0.00311 -1.31754 D28 3.00557 0.00004 0.00000 -0.00154 -0.00154 3.00403 D29 -1.03820 0.00003 0.00000 -0.00156 -0.00156 -1.03976 D30 0.86628 0.00008 0.00000 -0.00101 -0.00101 0.86527 D31 -1.11555 -0.00001 0.00000 -0.00224 -0.00224 -1.11779 D32 1.12386 -0.00002 0.00000 -0.00226 -0.00226 1.12160 D33 3.02834 0.00003 0.00000 -0.00171 -0.00171 3.02662 D34 1.02392 0.00001 0.00000 -0.00088 -0.00088 1.02304 D35 -3.01985 0.00000 0.00000 -0.00091 -0.00090 -3.02076 D36 -1.11537 0.00005 0.00000 -0.00036 -0.00036 -1.11573 D37 0.72441 -0.00003 0.00000 -0.00545 -0.00545 0.71895 D38 -1.29886 0.00001 0.00000 -0.00527 -0.00527 -1.30413 D39 2.88475 0.00002 0.00000 -0.00504 -0.00504 2.87971 D40 -2.39172 0.00005 0.00000 -0.00346 -0.00346 -2.39518 D41 1.86820 0.00009 0.00000 -0.00327 -0.00327 1.86492 D42 -0.23137 0.00009 0.00000 -0.00305 -0.00305 -0.23442 D43 -1.21929 -0.00001 0.00000 -0.00405 -0.00405 -1.22334 D44 3.04063 0.00003 0.00000 -0.00386 -0.00386 3.03677 D45 0.94106 0.00003 0.00000 -0.00364 -0.00364 0.93742 D46 -0.85511 0.00003 0.00000 -0.00076 -0.00075 -0.85586 D47 -3.00989 0.00004 0.00000 -0.00013 -0.00012 -3.01001 D48 1.16328 0.00004 0.00000 -0.00052 -0.00052 1.16276 D49 2.26069 -0.00005 0.00000 -0.00279 -0.00279 2.25790 D50 0.10591 -0.00004 0.00000 -0.00216 -0.00216 0.10375 D51 -2.00410 -0.00003 0.00000 -0.00256 -0.00256 -2.00666 D52 1.16866 0.00002 0.00000 -0.00259 -0.00259 1.16607 D53 -0.98612 0.00003 0.00000 -0.00196 -0.00196 -0.98808 D54 -3.09614 0.00004 0.00000 -0.00235 -0.00235 -3.09849 D55 1.04093 0.00000 0.00000 -0.00268 -0.00268 1.03825 D56 -3.00136 0.00000 0.00000 -0.00313 -0.00313 -3.00449 D57 -0.86156 0.00004 0.00000 -0.00208 -0.00208 -0.86364 D58 -1.12997 -0.00005 0.00000 -0.00259 -0.00259 -1.13255 D59 1.11093 -0.00006 0.00000 -0.00304 -0.00304 1.10789 D60 -3.03246 -0.00001 0.00000 -0.00199 -0.00199 -3.03445 D61 3.04942 -0.00011 0.00000 -0.00325 -0.00325 3.04616 D62 -0.99287 -0.00012 0.00000 -0.00370 -0.00370 -0.99658 D63 1.14692 -0.00007 0.00000 -0.00265 -0.00265 1.14427 D64 0.11783 -0.00005 0.00000 0.00357 0.00357 0.12140 D65 2.30387 -0.00006 0.00000 0.00307 0.00307 2.30694 D66 -1.96793 -0.00005 0.00000 0.00304 0.00304 -1.96489 D67 -2.06457 -0.00005 0.00000 0.00317 0.00317 -2.06140 D68 0.12147 -0.00005 0.00000 0.00267 0.00267 0.12414 D69 2.13286 -0.00005 0.00000 0.00264 0.00264 2.13550 D70 2.21107 -0.00005 0.00000 0.00325 0.00325 2.21432 D71 -1.88607 -0.00006 0.00000 0.00274 0.00274 -1.88333 D72 0.12531 -0.00005 0.00000 0.00272 0.00272 0.12803 D73 0.01194 0.00004 0.00000 0.00269 0.00269 0.01464 D74 -1.53218 0.00000 0.00000 0.00184 0.00184 -1.53034 D75 1.70417 -0.00008 0.00000 0.00055 0.00055 1.70471 D76 1.54179 0.00007 0.00000 0.00112 0.00112 1.54290 D77 -0.00234 0.00004 0.00000 0.00026 0.00026 -0.00207 D78 -3.04917 -0.00005 0.00000 -0.00103 -0.00103 -3.05020 D79 -1.68812 0.00002 0.00000 0.00133 0.00133 -1.68679 D80 3.05094 -0.00001 0.00000 0.00048 0.00048 3.05142 D81 0.00411 -0.00010 0.00000 -0.00082 -0.00082 0.00329 D82 -1.85601 0.00015 0.00000 0.00295 0.00295 -1.85306 D83 1.28233 0.00010 0.00000 0.00366 0.00366 1.28599 D84 3.05175 0.00006 0.00000 0.00116 0.00115 3.05290 D85 -0.09310 0.00000 0.00000 0.00186 0.00186 -0.09124 D86 -0.00913 0.00010 0.00000 0.00097 0.00097 -0.00816 D87 3.12921 0.00005 0.00000 0.00168 0.00168 3.13088 D88 1.84953 0.00012 0.00000 0.00209 0.00209 1.85162 D89 -1.29071 0.00010 0.00000 0.00268 0.00268 -1.28803 D90 0.00221 0.00007 0.00000 0.00041 0.00041 0.00262 D91 -3.13803 0.00006 0.00000 0.00100 0.00100 -3.13703 D92 -3.05280 -0.00001 0.00000 -0.00073 -0.00073 -3.05353 D93 0.09014 -0.00002 0.00000 -0.00014 -0.00014 0.09000 D94 -0.00789 0.00000 0.00000 0.00020 0.00020 -0.00769 D95 3.13263 0.00001 0.00000 -0.00026 -0.00027 3.13236 D96 0.01036 -0.00006 0.00000 -0.00069 -0.00069 0.00966 D97 -3.12866 -0.00001 0.00000 -0.00126 -0.00126 -3.12991 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.015948 0.001800 NO RMS Displacement 0.003505 0.001200 NO Predicted change in Energy=-1.304094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.724618 -0.796962 -0.613884 2 6 0 1.545078 -1.316999 0.030086 3 6 0 1.572194 1.363310 -0.034150 4 6 0 2.684569 0.780252 -0.743371 5 1 0 3.638271 -1.003523 0.009408 6 1 0 2.885839 -1.242689 -1.627995 7 1 0 3.662912 1.113770 -0.299090 8 1 0 2.681917 1.070672 -1.825736 9 6 0 1.119250 -0.733453 1.277237 10 1 0 0.076446 -1.038125 1.547208 11 1 0 1.797665 -1.043631 2.119365 12 6 0 1.227162 0.849677 1.266271 13 1 0 0.273169 1.284734 1.656364 14 1 0 2.043250 1.072773 2.008217 15 1 0 0.989924 2.166455 -0.498940 16 1 0 0.964294 -2.110711 -0.452394 17 6 0 -0.662097 -0.655893 -1.337609 18 1 0 -1.078230 -1.339287 -0.598016 19 6 0 -0.649781 0.703189 -1.348586 20 1 0 -1.054884 1.405865 -0.621020 21 6 0 -0.069133 1.144527 -2.650671 22 6 0 -0.085711 -1.129280 -2.629873 23 8 0 0.255726 -0.001473 -3.404978 24 8 0 0.169028 2.224020 -3.163942 25 8 0 0.139286 -2.220881 -3.122725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440990 0.000000 3 C 2.516137 2.681216 0.000000 4 C 1.583027 2.509012 1.442335 0.000000 5 H 1.125132 2.116637 3.142048 2.158258 0.000000 6 H 1.119413 2.133635 3.325243 2.217062 1.817813 7 H 2.151833 3.240712 2.122160 1.125066 2.139791 8 H 2.226761 3.230705 2.127653 1.120655 2.929958 9 C 2.481447 1.441264 2.514221 2.970586 2.832983 10 H 3.426557 2.129861 3.241118 3.918617 3.879771 11 H 2.896678 2.122173 3.237565 3.508334 2.800243 12 C 2.913551 2.514699 1.440125 2.483448 3.290517 13 H 3.936635 3.321378 2.133420 3.439198 4.390046 14 H 3.291745 3.142004 2.116027 2.840439 3.293985 15 H 3.435726 3.566864 1.095496 2.202982 4.161841 16 H 2.202443 1.095479 3.551519 3.376637 2.930747 17 C 3.466052 2.679416 3.281500 3.689960 4.519786 18 H 3.841356 2.697545 3.827104 4.321138 4.767292 19 C 3.765210 3.286229 2.664709 3.389707 4.810863 20 H 4.374600 3.820697 2.692168 3.793398 5.313030 21 C 3.965214 3.981362 3.096451 3.369476 5.043311 22 C 3.474564 3.125715 3.962251 3.857416 4.566142 23 O 3.810307 3.897782 3.867584 3.687077 4.909557 24 O 4.707459 4.963280 3.536284 3.777775 5.702880 25 O 3.873727 3.568399 4.943576 4.598542 4.851300 6 7 8 9 10 6 H 0.000000 7 H 2.814735 0.000000 8 H 2.330735 1.815174 0.000000 9 C 3.438100 3.516711 3.914746 0.000000 10 H 4.244579 4.571893 4.755236 1.119442 0.000000 11 H 3.907232 3.739311 4.562456 1.125005 1.813832 12 C 3.937764 2.907401 3.424276 1.586841 2.228648 13 H 4.899075 3.917064 4.239448 2.220961 2.333729 14 H 4.392421 2.819336 3.886786 2.156515 2.921769 15 H 4.060976 2.879749 2.413290 3.403086 3.910307 16 H 2.414091 4.207531 3.867492 2.216410 2.436621 17 C 3.607839 4.787059 3.794961 3.164907 3.002286 18 H 4.096831 5.346519 4.631836 2.951699 2.454783 19 C 4.045383 4.457504 3.385695 3.476831 3.456184 20 H 4.853672 4.737780 3.940479 3.592620 3.457486 21 C 3.934022 4.411240 2.873021 4.513039 4.733641 22 C 3.137950 4.951363 3.625768 4.107812 4.181222 23 O 3.408194 4.743335 3.087055 4.817116 5.062701 24 O 4.664576 4.652662 3.071746 5.419746 5.731065 25 O 3.276374 5.613265 4.356773 4.746835 4.817794 11 12 13 14 15 11 H 0.000000 12 C 2.153568 0.000000 13 H 2.821301 1.118727 0.000000 14 H 2.133501 1.125280 1.817117 0.000000 15 H 4.220500 2.214985 2.436495 2.931122 0.000000 16 H 2.906391 3.433191 4.056299 4.165731 4.277496 17 C 4.260451 3.551934 3.688446 4.636997 3.376120 18 H 3.967662 3.685371 3.714027 4.728014 4.071523 19 C 4.589995 3.222088 3.196835 4.319390 2.356200 20 H 4.652609 3.013129 2.639105 4.077042 2.185095 21 C 5.570118 4.136394 4.322891 5.115912 2.606892 22 C 5.109765 4.562877 4.932352 5.558182 4.069366 23 O 5.829412 4.846516 5.222243 5.801029 3.699192 24 O 6.422098 4.757653 4.912073 5.620437 2.789161 25 O 5.622779 5.465811 5.928487 6.387472 5.182330 16 17 18 19 20 16 H 0.000000 17 C 2.354835 0.000000 18 H 2.188196 1.089584 0.000000 19 C 3.365476 1.359182 2.217799 0.000000 20 H 4.058548 2.217797 2.745347 1.089593 0.000000 21 C 4.061645 2.305916 3.376537 1.492433 2.271450 22 C 2.609048 1.492067 2.271044 2.306039 3.376647 23 O 3.697122 2.354714 3.383522 2.354834 3.383596 24 O 5.174440 3.510008 4.564733 2.505772 2.938331 25 O 2.797042 2.505602 2.938318 3.510040 4.564850 21 22 23 24 25 21 C 0.000000 22 C 2.273963 0.000000 23 O 1.409904 1.410431 0.000000 24 O 1.218800 3.405106 2.240186 0.000000 25 O 3.404738 1.218654 2.240312 4.445191 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.394648 0.801276 1.449661 2 6 0 1.438305 1.338424 0.113241 3 6 0 1.404396 -1.342508 0.132451 4 6 0 1.267625 -0.776645 1.452080 5 1 0 2.360906 1.005124 1.988840 6 1 0 0.558997 1.235874 2.054555 7 1 0 2.105251 -1.115125 2.122593 8 1 0 0.300520 -1.077234 1.931893 9 6 0 2.363972 0.770704 -0.834427 10 1 0 2.135742 1.087692 -1.883512 11 1 0 3.419720 1.082435 -0.602356 12 6 0 2.409305 -0.813402 -0.753080 13 1 0 2.331404 -1.235778 -1.786076 14 1 0 3.439596 -1.037136 -0.359764 15 1 0 0.731061 -2.144503 -0.189319 16 1 0 0.743090 2.132964 -0.179091 17 6 0 -0.771927 0.685189 -1.253298 18 1 0 -0.300780 1.379414 -1.948470 19 6 0 -0.770469 -0.673991 -1.254532 20 1 0 -0.299266 -1.365931 -1.951956 21 6 0 -1.671389 -1.133037 -0.156818 22 6 0 -1.669846 1.140920 -0.152247 23 8 0 -2.204385 0.002688 0.486511 24 8 0 -2.018538 -2.219518 0.272742 25 8 0 -2.013824 2.225657 0.283807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1526616 0.7189814 0.5897088 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3260969562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000399 -0.000150 -0.000969 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.695185853834E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026440 -0.000017173 -0.000019266 2 6 -0.000192341 0.000037863 -0.000100616 3 6 0.000114007 0.000125472 0.000159206 4 6 -0.000007532 -0.000058890 -0.000025155 5 1 0.000008592 0.000005142 -0.000012532 6 1 0.000020652 0.000032870 -0.000011579 7 1 -0.000009240 -0.000059162 0.000064753 8 1 -0.000030799 0.000069594 -0.000101283 9 6 -0.000029339 0.000016510 -0.000005634 10 1 0.000016497 -0.000018399 0.000056409 11 1 0.000050922 0.000012091 -0.000037311 12 6 -0.000057210 0.000058631 0.000038197 13 1 -0.000030508 -0.000016364 -0.000058910 14 1 -0.000048526 0.000027413 0.000043554 15 1 -0.000042639 -0.000134658 -0.000202939 16 1 0.000105301 -0.000086292 0.000022850 17 6 0.000246745 0.000000367 0.000062457 18 1 -0.000030440 -0.000005841 -0.000008091 19 6 -0.000158056 0.000075403 0.000015156 20 1 0.000035930 -0.000039810 0.000052436 21 6 0.000068563 0.000106124 0.000039505 22 6 -0.000109405 0.000045421 -0.000045267 23 8 0.000070173 -0.000025409 0.000047653 24 8 0.000039795 -0.000097122 0.000061671 25 8 -0.000057581 -0.000053780 -0.000035264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246745 RMS 0.000073672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164465 RMS 0.000038078 Search for a saddle point. Step number 96 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 90 91 92 93 94 95 96 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00485 0.00089 0.00168 0.00208 0.00551 Eigenvalues --- 0.00871 0.01043 0.01503 0.01922 0.02091 Eigenvalues --- 0.02409 0.02763 0.03089 0.03205 0.03432 Eigenvalues --- 0.03669 0.03738 0.03849 0.04050 0.04478 Eigenvalues --- 0.04578 0.04954 0.05044 0.05456 0.05670 Eigenvalues --- 0.06097 0.06399 0.06593 0.06918 0.07304 Eigenvalues --- 0.07543 0.07921 0.08542 0.09301 0.09969 Eigenvalues --- 0.11156 0.12615 0.13005 0.14548 0.16857 Eigenvalues --- 0.17555 0.20595 0.23617 0.26405 0.28750 Eigenvalues --- 0.31085 0.31640 0.31784 0.31964 0.33056 Eigenvalues --- 0.33668 0.34275 0.34951 0.35281 0.35400 Eigenvalues --- 0.35863 0.37655 0.37820 0.38815 0.39455 Eigenvalues --- 0.42316 0.46518 0.46915 0.48481 0.57122 Eigenvalues --- 0.60240 0.72143 1.19167 1.20310 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D40 D51 1 -0.56274 -0.37891 -0.22488 -0.20886 0.19693 D42 D49 A18 D50 A12 1 -0.19193 0.19016 0.18421 0.16131 0.13157 RFO step: Lambda0=5.528398132D-08 Lambda=-1.57815258D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00222635 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72308 0.00007 0.00000 -0.00008 -0.00008 2.72300 R2 2.99149 -0.00001 0.00000 0.00009 0.00009 2.99158 R3 2.12619 0.00000 0.00000 0.00002 0.00002 2.12621 R4 2.11538 0.00000 0.00000 0.00010 0.00010 2.11549 R5 2.72359 0.00005 0.00000 0.00000 0.00000 2.72359 R6 2.07016 0.00000 0.00000 -0.00002 -0.00002 2.07014 R7 5.06336 -0.00003 0.00000 0.00110 0.00110 5.06446 R8 2.72562 0.00001 0.00000 0.00015 0.00015 2.72577 R9 2.72144 0.00001 0.00000 -0.00014 -0.00014 2.72130 R10 2.07019 0.00001 0.00000 0.00009 0.00009 2.07028 R11 5.03557 -0.00016 0.00000 0.00210 0.00210 5.03767 R12 2.12607 0.00000 0.00000 -0.00007 -0.00007 2.12600 R13 2.11773 0.00012 0.00000 0.00018 0.00018 2.11791 R14 2.11544 0.00000 0.00000 -0.00003 -0.00003 2.11541 R15 2.12595 0.00000 0.00000 -0.00001 -0.00001 2.12595 R16 2.99869 0.00004 0.00000 0.00033 0.00033 2.99903 R17 2.11409 0.00000 0.00000 -0.00002 -0.00002 2.11407 R18 2.12647 0.00000 0.00000 -0.00005 -0.00005 2.12642 R19 2.05901 0.00001 0.00000 0.00003 0.00003 2.05904 R20 2.56848 0.00001 0.00000 0.00007 0.00007 2.56855 R21 2.81960 -0.00002 0.00000 0.00001 0.00001 2.81961 R22 2.05903 0.00000 0.00000 0.00001 0.00001 2.05905 R23 2.82029 -0.00003 0.00000 -0.00011 -0.00011 2.82018 R24 2.66433 0.00002 0.00000 0.00004 0.00004 2.66437 R25 2.30320 -0.00010 0.00000 -0.00003 -0.00003 2.30316 R26 2.66533 -0.00003 0.00000 -0.00009 -0.00009 2.66524 R27 2.30292 0.00005 0.00000 -0.00001 -0.00001 2.30292 A1 1.95563 -0.00001 0.00000 -0.00041 -0.00041 1.95522 A2 1.92931 0.00002 0.00000 -0.00035 -0.00035 1.92896 A3 1.95956 0.00002 0.00000 0.00061 0.00061 1.96017 A4 1.82221 -0.00002 0.00000 -0.00009 -0.00009 1.82212 A5 1.90314 -0.00001 0.00000 0.00000 0.00000 1.90314 A6 1.88789 -0.00001 0.00000 0.00022 0.00022 1.88811 A7 2.07423 0.00000 0.00000 -0.00009 -0.00009 2.07414 A8 2.09281 -0.00002 0.00000 -0.00010 -0.00010 2.09271 A9 1.93599 0.00000 0.00000 0.00295 0.00294 1.93894 A10 2.11510 0.00002 0.00000 0.00020 0.00019 2.11530 A11 1.66937 -0.00003 0.00000 -0.00230 -0.00230 1.66708 A12 1.06698 0.00006 0.00000 -0.00032 -0.00032 1.06666 A13 2.07672 0.00005 0.00000 0.00071 0.00071 2.07743 A14 2.09170 -0.00006 0.00000 -0.00062 -0.00062 2.09108 A15 1.87591 0.00000 0.00000 0.00093 0.00093 1.87684 A16 2.11443 0.00001 0.00000 -0.00015 -0.00015 2.11428 A17 1.72874 -0.00003 0.00000 -0.00216 -0.00216 1.72659 A18 1.08052 -0.00005 0.00000 -0.00102 -0.00101 1.07950 A19 1.96281 0.00002 0.00000 0.00000 -0.00001 1.96281 A20 1.81425 -0.00002 0.00000 -0.00014 -0.00014 1.81411 A21 1.91480 0.00001 0.00000 -0.00012 -0.00012 1.91469 A22 1.93547 -0.00001 0.00000 0.00045 0.00045 1.93592 A23 1.94801 -0.00003 0.00000 -0.00018 -0.00018 1.94783 A24 1.88245 0.00003 0.00000 -0.00001 -0.00001 1.88244 A25 1.95381 -0.00001 0.00000 0.00012 0.00012 1.95393 A26 1.93685 0.00000 0.00000 -0.00004 -0.00003 1.93682 A27 1.95829 0.00002 0.00000 -0.00002 -0.00003 1.95826 A28 1.88198 0.00001 0.00000 0.00013 0.00013 1.88211 A29 1.91404 0.00001 0.00000 0.00012 0.00012 1.91416 A30 1.81237 -0.00002 0.00000 -0.00034 -0.00034 1.81204 A31 1.95882 -0.00003 0.00000 -0.00029 -0.00029 1.95853 A32 1.96110 0.00001 0.00000 0.00002 0.00002 1.96113 A33 1.92935 0.00000 0.00000 0.00030 0.00030 1.92964 A34 1.90453 0.00001 0.00000 -0.00004 -0.00004 1.90449 A35 1.81580 0.00001 0.00000 -0.00005 -0.00005 1.81575 A36 1.88749 -0.00001 0.00000 0.00006 0.00006 1.88756 A37 1.38307 0.00006 0.00000 0.00027 0.00027 1.38334 A38 1.81664 -0.00004 0.00000 -0.00053 -0.00053 1.81611 A39 1.61641 0.00001 0.00000 0.00065 0.00065 1.61706 A40 2.26023 -0.00001 0.00000 0.00016 0.00016 2.26039 A41 2.13700 -0.00001 0.00000 -0.00008 -0.00008 2.13692 A42 1.88257 0.00002 0.00000 -0.00012 -0.00012 1.88246 A43 1.82480 0.00005 0.00000 0.00029 0.00029 1.82509 A44 1.39071 -0.00003 0.00000 -0.00020 -0.00020 1.39050 A45 1.60349 -0.00009 0.00000 -0.00145 -0.00145 1.60203 A46 2.26021 0.00001 0.00000 -0.00017 -0.00017 2.26005 A47 1.88206 -0.00002 0.00000 0.00009 0.00009 1.88215 A48 2.13710 0.00001 0.00000 0.00020 0.00020 2.13730 A49 1.89236 0.00001 0.00000 -0.00004 -0.00004 1.89232 A50 2.35373 0.00001 0.00000 -0.00001 -0.00001 2.35372 A51 2.03710 -0.00001 0.00000 0.00005 0.00005 2.03715 A52 1.89208 -0.00001 0.00000 0.00007 0.00007 1.89215 A53 2.35432 -0.00001 0.00000 -0.00012 -0.00012 2.35420 A54 2.03679 0.00002 0.00000 0.00005 0.00005 2.03684 A55 1.87565 0.00001 0.00000 0.00000 0.00000 1.87565 D1 -0.87371 0.00003 0.00000 -0.00227 -0.00227 -0.87598 D2 2.21928 0.00005 0.00000 -0.00219 -0.00220 2.21708 D3 1.03431 -0.00002 0.00000 -0.00317 -0.00317 1.03114 D4 1.15089 0.00001 0.00000 -0.00286 -0.00286 1.14804 D5 -2.03930 0.00003 0.00000 -0.00279 -0.00279 -2.04208 D6 3.05892 -0.00003 0.00000 -0.00376 -0.00376 3.05516 D7 -3.02245 0.00003 0.00000 -0.00241 -0.00241 -3.02486 D8 0.07054 0.00005 0.00000 -0.00234 -0.00234 0.06820 D9 -1.11442 -0.00001 0.00000 -0.00332 -0.00332 -1.11774 D10 0.13646 0.00001 0.00000 0.00374 0.00374 0.14020 D11 2.23123 -0.00001 0.00000 0.00420 0.00420 2.23543 D12 -2.04264 0.00002 0.00000 0.00407 0.00407 -2.03857 D13 -1.95205 0.00000 0.00000 0.00444 0.00444 -1.94761 D14 0.14272 -0.00002 0.00000 0.00490 0.00490 0.14762 D15 2.15204 0.00001 0.00000 0.00476 0.00476 2.15680 D16 2.31672 0.00002 0.00000 0.00424 0.00424 2.32096 D17 -1.87169 0.00000 0.00000 0.00469 0.00469 -1.86700 D18 0.13762 0.00003 0.00000 0.00456 0.00456 0.14218 D19 2.89671 0.00001 0.00000 -0.00021 -0.00021 2.89650 D20 -1.28284 0.00000 0.00000 0.00001 0.00001 -1.28283 D21 0.73596 0.00000 0.00000 -0.00044 -0.00044 0.73552 D22 -0.19563 -0.00001 0.00000 -0.00028 -0.00028 -0.19591 D23 1.90799 -0.00002 0.00000 -0.00005 -0.00005 1.90794 D24 -2.35639 -0.00003 0.00000 -0.00051 -0.00051 -2.35690 D25 0.84321 0.00003 0.00000 -0.00219 -0.00219 0.84102 D26 2.94684 0.00003 0.00000 -0.00197 -0.00197 2.94487 D27 -1.31754 0.00002 0.00000 -0.00242 -0.00242 -1.31996 D28 3.00403 0.00000 0.00000 -0.00001 -0.00001 3.00402 D29 -1.03976 0.00001 0.00000 0.00022 0.00023 -1.03954 D30 0.86527 0.00003 0.00000 0.00022 0.00022 0.86548 D31 -1.11779 -0.00001 0.00000 -0.00022 -0.00022 -1.11802 D32 1.12160 -0.00001 0.00000 0.00001 0.00001 1.12161 D33 3.02662 0.00001 0.00000 0.00001 0.00000 3.02663 D34 1.02304 0.00001 0.00000 0.00144 0.00144 1.02448 D35 -3.02076 0.00001 0.00000 0.00168 0.00168 -3.01908 D36 -1.11573 0.00003 0.00000 0.00167 0.00167 -1.11406 D37 0.71895 -0.00001 0.00000 -0.00272 -0.00272 0.71624 D38 -1.30413 0.00001 0.00000 -0.00283 -0.00283 -1.30696 D39 2.87971 0.00000 0.00000 -0.00301 -0.00301 2.87670 D40 -2.39518 0.00006 0.00000 -0.00026 -0.00026 -2.39544 D41 1.86492 0.00008 0.00000 -0.00038 -0.00037 1.86455 D42 -0.23442 0.00007 0.00000 -0.00055 -0.00055 -0.23497 D43 -1.22334 0.00000 0.00000 -0.00104 -0.00104 -1.22438 D44 3.03677 0.00002 0.00000 -0.00115 -0.00115 3.03561 D45 0.93742 0.00001 0.00000 -0.00133 -0.00133 0.93609 D46 -0.85586 0.00004 0.00000 0.00005 0.00005 -0.85581 D47 -3.01001 0.00004 0.00000 0.00031 0.00031 -3.00971 D48 1.16276 0.00004 0.00000 0.00001 0.00001 1.16277 D49 2.25790 -0.00003 0.00000 -0.00245 -0.00245 2.25545 D50 0.10375 -0.00003 0.00000 -0.00219 -0.00219 0.10156 D51 -2.00666 -0.00003 0.00000 -0.00249 -0.00249 -2.00916 D52 1.16607 0.00004 0.00000 0.00002 0.00002 1.16609 D53 -0.98808 0.00004 0.00000 0.00027 0.00027 -0.98781 D54 -3.09849 0.00004 0.00000 -0.00003 -0.00003 -3.09852 D55 1.03825 0.00000 0.00000 -0.00162 -0.00162 1.03663 D56 -3.00449 0.00000 0.00000 -0.00184 -0.00184 -3.00633 D57 -0.86364 0.00003 0.00000 -0.00133 -0.00133 -0.86497 D58 -1.13255 -0.00005 0.00000 -0.00174 -0.00174 -1.13429 D59 1.10789 -0.00004 0.00000 -0.00196 -0.00196 1.10593 D60 -3.03445 -0.00001 0.00000 -0.00145 -0.00145 -3.03590 D61 3.04616 -0.00008 0.00000 -0.00284 -0.00284 3.04332 D62 -0.99658 -0.00007 0.00000 -0.00306 -0.00306 -0.99963 D63 1.14427 -0.00004 0.00000 -0.00255 -0.00255 1.14172 D64 0.12140 -0.00004 0.00000 0.00146 0.00146 0.12286 D65 2.30694 -0.00004 0.00000 0.00125 0.00125 2.30819 D66 -1.96489 -0.00003 0.00000 0.00128 0.00128 -1.96360 D67 -2.06140 -0.00004 0.00000 0.00123 0.00123 -2.06016 D68 0.12414 -0.00004 0.00000 0.00103 0.00103 0.12517 D69 2.13550 -0.00004 0.00000 0.00106 0.00106 2.13655 D70 2.21432 -0.00004 0.00000 0.00120 0.00120 2.21552 D71 -1.88333 -0.00004 0.00000 0.00099 0.00099 -1.88234 D72 0.12803 -0.00003 0.00000 0.00102 0.00102 0.12905 D73 0.01464 0.00000 0.00000 0.00085 0.00084 0.01548 D74 -1.53034 0.00000 0.00000 0.00092 0.00092 -1.52943 D75 1.70471 -0.00008 0.00000 -0.00061 -0.00061 1.70410 D76 1.54290 0.00004 0.00000 0.00080 0.00080 1.54370 D77 -0.00207 0.00004 0.00000 0.00087 0.00087 -0.00120 D78 -3.05020 -0.00004 0.00000 -0.00066 -0.00066 -3.05086 D79 -1.68679 -0.00001 0.00000 0.00036 0.00036 -1.68643 D80 3.05142 -0.00001 0.00000 0.00043 0.00043 3.05185 D81 0.00329 -0.00009 0.00000 -0.00110 -0.00110 0.00218 D82 -1.85306 0.00012 0.00000 0.00163 0.00163 -1.85142 D83 1.28599 0.00007 0.00000 0.00193 0.00193 1.28792 D84 3.05290 0.00005 0.00000 0.00089 0.00089 3.05379 D85 -0.09124 -0.00001 0.00000 0.00118 0.00118 -0.09006 D86 -0.00816 0.00009 0.00000 0.00128 0.00128 -0.00688 D87 3.13088 0.00004 0.00000 0.00158 0.00158 3.13246 D88 1.85162 0.00008 0.00000 0.00040 0.00040 1.85202 D89 -1.28803 0.00007 0.00000 0.00075 0.00075 -1.28728 D90 0.00262 0.00006 0.00000 0.00058 0.00058 0.00320 D91 -3.13703 0.00005 0.00000 0.00093 0.00093 -3.13609 D92 -3.05353 -0.00001 0.00000 -0.00079 -0.00079 -3.05433 D93 0.09000 -0.00002 0.00000 -0.00044 -0.00044 0.08956 D94 -0.00769 0.00000 0.00000 0.00023 0.00023 -0.00746 D95 3.13236 0.00000 0.00000 -0.00005 -0.00005 3.13231 D96 0.00966 -0.00005 0.00000 -0.00089 -0.00089 0.00877 D97 -3.12991 -0.00001 0.00000 -0.00113 -0.00113 -3.13104 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.012616 0.001800 NO RMS Displacement 0.002226 0.001200 NO Predicted change in Energy=-7.614118D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727297 -0.797137 -0.611983 2 6 0 1.546208 -1.316801 0.029350 3 6 0 1.573677 1.363352 -0.035006 4 6 0 2.686003 0.779872 -0.744121 5 1 0 3.638912 -1.001610 0.014992 6 1 0 2.892515 -1.244321 -1.624868 7 1 0 3.664661 1.114664 -0.301586 8 1 0 2.681981 1.068342 -1.827104 9 6 0 1.117957 -0.733111 1.275604 10 1 0 0.074407 -1.037129 1.543351 11 1 0 1.794486 -1.043579 2.119137 12 6 0 1.227145 0.850110 1.265087 13 1 0 0.273077 1.285796 1.654271 14 1 0 2.042637 1.072345 2.007908 15 1 0 0.990987 2.165453 -0.501190 16 1 0 0.966322 -2.110320 -0.454503 17 6 0 -0.662836 -0.656596 -1.336903 18 1 0 -1.078220 -1.340739 -0.597559 19 6 0 -0.650880 0.702535 -1.346976 20 1 0 -1.055071 1.404478 -0.618187 21 6 0 -0.070452 1.145002 -2.648711 22 6 0 -0.087794 -1.128802 -2.630206 23 8 0 0.253990 -0.000380 -3.404178 24 8 0 0.168087 2.224931 -3.160846 25 8 0 0.135665 -2.220019 -3.124595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440948 0.000000 3 C 2.516238 2.681066 0.000000 4 C 1.583074 2.508670 1.442415 0.000000 5 H 1.125144 2.116356 3.140182 2.158233 0.000000 6 H 1.119467 2.134065 3.326703 2.217143 1.818009 7 H 2.151739 3.241818 2.122528 1.125031 2.139977 8 H 2.226788 3.228824 2.127672 1.120751 2.931507 9 C 2.481342 1.441264 2.514067 2.971056 2.831333 10 H 3.426497 2.129933 3.240575 3.918476 3.878510 11 H 2.896530 2.122146 3.237654 3.509704 2.798410 12 C 2.913292 2.514826 1.440050 2.483972 3.287587 13 H 3.936713 3.321858 2.133361 3.439543 4.387289 14 H 3.290524 3.141521 2.116153 2.841324 3.289544 15 H 3.435693 3.565927 1.095546 2.202709 4.160318 16 H 2.202336 1.095470 3.551233 3.375558 2.931280 17 C 3.469620 2.679998 3.282851 3.691822 4.522354 18 H 3.844173 2.698371 3.828985 4.322944 4.768811 19 C 3.768462 3.286211 2.665820 3.391784 4.812627 20 H 4.376466 3.819857 2.692973 3.794947 5.312593 21 C 3.968321 3.980713 3.095528 3.370286 5.046052 22 C 3.479650 3.127066 3.963128 3.859314 4.571826 23 O 3.814239 3.897679 3.866866 3.687734 4.914355 24 O 4.709475 4.961898 3.533961 3.777387 5.704660 25 O 3.879996 3.571107 4.945097 4.601112 4.859451 6 7 8 9 10 6 H 0.000000 7 H 2.812845 0.000000 8 H 2.331016 1.815216 0.000000 9 C 3.438478 3.519588 3.913847 0.000000 10 H 4.245265 4.574268 4.753148 1.119425 0.000000 11 H 3.906858 3.743724 4.562968 1.125002 1.813903 12 C 3.938520 2.909629 3.424298 1.587017 2.228880 13 H 4.900582 3.918865 4.239113 2.221080 2.334042 14 H 4.391617 2.822501 3.887942 2.156612 2.922263 15 H 4.062637 2.879676 2.412709 3.402175 3.908554 16 H 2.414524 4.207724 3.864118 2.216521 2.436939 17 C 3.615088 4.789204 3.795195 3.162637 2.997364 18 H 4.102608 5.348974 4.631907 2.949770 2.450352 19 C 4.052545 4.459437 3.387078 3.473872 3.450574 20 H 4.859318 4.739208 3.942084 3.588562 3.451001 21 C 3.941611 4.411461 2.873466 4.509975 4.728220 22 C 3.147426 4.953437 3.625475 4.106794 4.177714 23 O 3.416891 4.743635 3.086174 4.814945 5.058175 24 O 4.670915 4.651246 3.071845 5.416120 5.725319 25 O 3.286547 5.616343 4.356665 4.747373 4.815880 11 12 13 14 15 11 H 0.000000 12 C 2.153448 0.000000 13 H 2.820775 1.118719 0.000000 14 H 2.133328 1.125255 1.817131 0.000000 15 H 4.220144 2.214866 2.436227 2.931966 0.000000 16 H 2.906444 3.433535 4.057230 4.165486 4.276099 17 C 4.258216 3.551414 3.687267 4.636440 3.376019 18 H 3.964995 3.685645 3.714220 4.727704 4.072381 19 C 4.587229 3.220501 3.193959 4.318222 2.356101 20 H 4.648215 3.010407 2.634791 4.074614 2.186121 21 C 5.567788 4.133828 4.318969 5.114150 2.603809 22 C 5.109453 4.562726 4.931253 5.558407 4.067997 23 O 5.828242 4.844832 5.219436 5.800057 3.696124 24 O 6.419234 4.754011 4.906970 5.617687 2.784685 25 O 5.624272 5.466840 5.928506 6.388959 5.181332 16 17 18 19 20 16 H 0.000000 17 C 2.355015 0.000000 18 H 2.189262 1.089599 0.000000 19 C 3.365115 1.359221 2.217930 0.000000 20 H 4.057909 2.217753 2.745392 1.089600 0.000000 21 C 4.060366 2.305974 3.376645 1.492377 2.271526 22 C 2.609257 1.492074 2.271016 2.305979 3.376589 23 O 3.695923 2.354743 3.383556 2.354773 3.383639 24 O 5.172608 3.510043 4.564836 2.505698 2.938431 25 O 2.798467 2.505542 2.938122 3.509972 4.564747 21 22 23 24 25 21 C 0.000000 22 C 2.273946 0.000000 23 O 1.409926 1.410385 0.000000 24 O 1.218782 3.405082 2.240223 0.000000 25 O 3.404750 1.218651 2.240305 4.445217 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398966 0.802009 1.450163 2 6 0 1.437695 1.339074 0.113603 3 6 0 1.405134 -1.341727 0.132660 4 6 0 1.269765 -0.775782 1.452487 5 1 0 2.368162 1.004171 1.984709 6 1 0 0.566729 1.237514 2.059198 7 1 0 2.106954 -1.115300 2.122963 8 1 0 0.302210 -1.074975 1.932490 9 6 0 2.360591 0.771863 -0.837068 10 1 0 2.128619 1.088292 -1.885483 11 1 0 3.416876 1.084369 -0.608526 12 6 0 2.407750 -0.812337 -0.755174 13 1 0 2.327954 -1.235170 -1.787829 14 1 0 3.439133 -1.034789 -0.364070 15 1 0 0.730352 -2.142940 -0.188196 16 1 0 0.740928 2.133129 -0.176302 17 6 0 -0.773440 0.686009 -1.252698 18 1 0 -0.303356 1.381343 -1.947504 19 6 0 -0.770692 -0.673207 -1.254948 20 1 0 -0.298507 -1.364040 -1.952817 21 6 0 -1.669843 -1.134036 -0.156607 22 6 0 -1.671766 1.139903 -0.151211 23 8 0 -2.203817 0.000675 0.487748 24 8 0 -2.014767 -2.221200 0.272965 25 8 0 -2.017794 2.224000 0.284802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1522399 0.7188746 0.5897654 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3104843889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000112 -0.000404 -0.000379 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.695290334380E-02 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017683 -0.000003568 0.000018557 2 6 -0.000183858 -0.000034869 -0.000068597 3 6 0.000143820 0.000086642 0.000076699 4 6 -0.000063517 -0.000027999 -0.000019451 5 1 0.000027135 0.000001124 -0.000035102 6 1 -0.000006828 0.000061774 0.000055386 7 1 -0.000018189 -0.000049945 0.000075723 8 1 -0.000028224 0.000084087 -0.000046579 9 6 0.000020324 0.000003408 -0.000025991 10 1 0.000019509 -0.000012439 0.000056347 11 1 0.000042960 0.000007338 -0.000031142 12 6 0.000003582 0.000054971 0.000004785 13 1 -0.000030119 -0.000017181 -0.000053976 14 1 -0.000043734 0.000025839 0.000038944 15 1 -0.000027420 -0.000116812 -0.000174160 16 1 0.000077057 -0.000067201 0.000017205 17 6 0.000159054 0.000129013 -0.000010708 18 1 -0.000017871 0.000006246 -0.000008819 19 6 -0.000146680 -0.000048684 0.000088546 20 1 0.000031505 -0.000028863 0.000036389 21 6 0.000057367 0.000070704 0.000017750 22 6 -0.000080168 -0.000001029 -0.000032482 23 8 0.000051830 0.000004821 0.000022447 24 8 0.000038441 -0.000072453 0.000034798 25 8 -0.000043661 -0.000054923 -0.000036569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183858 RMS 0.000062446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111302 RMS 0.000033120 Search for a saddle point. Step number 97 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 90 91 92 93 94 95 96 97 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00503 0.00149 0.00167 0.00232 0.00527 Eigenvalues --- 0.00869 0.01046 0.01500 0.01922 0.02092 Eigenvalues --- 0.02405 0.02736 0.03089 0.03200 0.03427 Eigenvalues --- 0.03668 0.03737 0.03849 0.04048 0.04478 Eigenvalues --- 0.04574 0.04939 0.05042 0.05444 0.05673 Eigenvalues --- 0.06096 0.06396 0.06590 0.06915 0.07278 Eigenvalues --- 0.07541 0.07892 0.08535 0.09297 0.09966 Eigenvalues --- 0.11148 0.12609 0.13000 0.14544 0.16847 Eigenvalues --- 0.17533 0.20340 0.23306 0.26404 0.28749 Eigenvalues --- 0.31084 0.31639 0.31779 0.31964 0.33049 Eigenvalues --- 0.33664 0.34257 0.34949 0.35280 0.35399 Eigenvalues --- 0.35860 0.37534 0.37785 0.38805 0.39421 Eigenvalues --- 0.42315 0.46513 0.46893 0.48348 0.57090 Eigenvalues --- 0.60239 0.72138 1.19105 1.20306 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 D40 1 -0.55491 -0.37873 -0.21625 0.20530 -0.20032 D49 A18 D42 D50 A12 1 0.19925 0.18435 -0.18373 0.16849 0.12789 RFO step: Lambda0=1.597801349D-07 Lambda=-1.17508115D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00182939 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72300 0.00005 0.00000 0.00012 0.00012 2.72312 R2 2.99158 0.00000 0.00000 -0.00029 -0.00029 2.99129 R3 2.12621 0.00000 0.00000 0.00006 0.00006 2.12627 R4 2.11549 -0.00008 0.00000 -0.00022 -0.00022 2.11527 R5 2.72359 0.00000 0.00000 0.00018 0.00018 2.72377 R6 2.07014 0.00000 0.00000 -0.00009 -0.00009 2.07005 R7 5.06446 0.00002 0.00000 -0.00121 -0.00121 5.06325 R8 2.72577 -0.00011 0.00000 0.00011 0.00011 2.72588 R9 2.72130 -0.00001 0.00000 0.00011 0.00011 2.72141 R10 2.07028 0.00000 0.00000 0.00002 0.00002 2.07031 R11 5.03767 -0.00011 0.00000 -0.00536 -0.00536 5.03231 R12 2.12600 0.00000 0.00000 0.00002 0.00002 2.12603 R13 2.11791 0.00007 0.00000 0.00001 0.00001 2.11792 R14 2.11541 0.00000 0.00000 -0.00001 -0.00001 2.11539 R15 2.12595 0.00000 0.00000 0.00004 0.00004 2.12598 R16 2.99903 0.00004 0.00000 -0.00028 -0.00028 2.99875 R17 2.11407 0.00000 0.00000 0.00004 0.00004 2.11411 R18 2.12642 0.00000 0.00000 0.00001 0.00001 2.12643 R19 2.05904 0.00000 0.00000 -0.00001 -0.00001 2.05903 R20 2.56855 -0.00007 0.00000 0.00008 0.00008 2.56863 R21 2.81961 0.00001 0.00000 -0.00007 -0.00007 2.81954 R22 2.05905 -0.00001 0.00000 -0.00003 -0.00003 2.05902 R23 2.82018 0.00001 0.00000 0.00011 0.00011 2.82029 R24 2.66437 0.00000 0.00000 -0.00003 -0.00003 2.66435 R25 2.30316 -0.00007 0.00000 0.00004 0.00004 2.30320 R26 2.66524 -0.00001 0.00000 0.00000 0.00000 2.66524 R27 2.30292 0.00006 0.00000 0.00002 0.00002 2.30294 A1 1.95522 0.00000 0.00000 -0.00012 -0.00012 1.95510 A2 1.92896 0.00003 0.00000 -0.00021 -0.00021 1.92874 A3 1.96017 0.00001 0.00000 0.00031 0.00031 1.96048 A4 1.82212 -0.00001 0.00000 0.00015 0.00015 1.82226 A5 1.90314 -0.00002 0.00000 -0.00007 -0.00007 1.90307 A6 1.88811 -0.00001 0.00000 -0.00007 -0.00007 1.88804 A7 2.07414 -0.00004 0.00000 -0.00093 -0.00093 2.07321 A8 2.09271 0.00000 0.00000 0.00047 0.00047 2.09317 A9 1.93894 -0.00002 0.00000 0.00090 0.00090 1.93984 A10 2.11530 0.00003 0.00000 0.00049 0.00049 2.11578 A11 1.66708 0.00001 0.00000 -0.00055 -0.00055 1.66653 A12 1.06666 0.00005 0.00000 0.00065 0.00065 1.06731 A13 2.07743 0.00003 0.00000 0.00000 0.00000 2.07743 A14 2.09108 -0.00005 0.00000 -0.00018 -0.00019 2.09089 A15 1.87684 0.00000 0.00000 0.00072 0.00072 1.87756 A16 2.11428 0.00002 0.00000 0.00022 0.00022 2.11450 A17 1.72659 -0.00002 0.00000 -0.00128 -0.00128 1.72531 A18 1.07950 -0.00003 0.00000 0.00191 0.00191 1.08142 A19 1.96281 0.00002 0.00000 0.00025 0.00025 1.96306 A20 1.81411 -0.00002 0.00000 -0.00002 -0.00002 1.81409 A21 1.91469 0.00003 0.00000 0.00032 0.00032 1.91501 A22 1.93592 -0.00001 0.00000 0.00005 0.00005 1.93597 A23 1.94783 -0.00004 0.00000 -0.00048 -0.00048 1.94735 A24 1.88244 0.00003 0.00000 -0.00009 -0.00009 1.88235 A25 1.95393 -0.00001 0.00000 0.00009 0.00009 1.95402 A26 1.93682 0.00000 0.00000 -0.00030 -0.00030 1.93652 A27 1.95826 0.00001 0.00000 0.00015 0.00015 1.95841 A28 1.88211 0.00000 0.00000 -0.00004 -0.00004 1.88207 A29 1.91416 0.00000 0.00000 0.00000 0.00000 1.91416 A30 1.81204 0.00000 0.00000 0.00009 0.00010 1.81213 A31 1.95853 -0.00001 0.00000 0.00016 0.00016 1.95869 A32 1.96113 0.00001 0.00000 -0.00016 -0.00016 1.96097 A33 1.92964 0.00000 0.00000 -0.00004 -0.00004 1.92960 A34 1.90449 -0.00001 0.00000 -0.00003 -0.00003 1.90447 A35 1.81575 0.00002 0.00000 0.00017 0.00017 1.81592 A36 1.88756 0.00000 0.00000 -0.00009 -0.00009 1.88747 A37 1.38334 0.00004 0.00000 -0.00012 -0.00012 1.38322 A38 1.81611 -0.00004 0.00000 -0.00079 -0.00079 1.81531 A39 1.61706 0.00002 0.00000 0.00145 0.00145 1.61851 A40 2.26039 -0.00002 0.00000 -0.00008 -0.00008 2.26032 A41 2.13692 -0.00002 0.00000 -0.00009 -0.00009 2.13683 A42 1.88246 0.00004 0.00000 0.00013 0.00013 1.88259 A43 1.82509 0.00006 0.00000 0.00120 0.00120 1.82629 A44 1.39050 -0.00003 0.00000 0.00029 0.00029 1.39079 A45 1.60203 -0.00008 0.00000 -0.00102 -0.00102 1.60101 A46 2.26005 0.00002 0.00000 0.00007 0.00006 2.26011 A47 1.88215 -0.00002 0.00000 -0.00017 -0.00017 1.88198 A48 2.13730 0.00001 0.00000 0.00006 0.00006 2.13736 A49 1.89232 0.00001 0.00000 0.00008 0.00008 1.89240 A50 2.35372 0.00002 0.00000 0.00003 0.00003 2.35375 A51 2.03715 -0.00003 0.00000 -0.00011 -0.00011 2.03704 A52 1.89215 -0.00002 0.00000 -0.00003 -0.00003 1.89212 A53 2.35420 0.00000 0.00000 0.00006 0.00006 2.35425 A54 2.03684 0.00002 0.00000 -0.00003 -0.00003 2.03681 A55 1.87565 -0.00001 0.00000 0.00000 0.00000 1.87565 D1 -0.87598 0.00001 0.00000 -0.00201 -0.00201 -0.87799 D2 2.21708 0.00002 0.00000 -0.00136 -0.00136 2.21572 D3 1.03114 -0.00002 0.00000 -0.00263 -0.00263 1.02851 D4 1.14804 0.00001 0.00000 -0.00203 -0.00203 1.14600 D5 -2.04208 0.00003 0.00000 -0.00139 -0.00139 -2.04347 D6 3.05516 -0.00002 0.00000 -0.00266 -0.00266 3.05250 D7 -3.02486 0.00002 0.00000 -0.00206 -0.00206 -3.02693 D8 0.06820 0.00004 0.00000 -0.00142 -0.00142 0.06679 D9 -1.11774 -0.00001 0.00000 -0.00268 -0.00268 -1.12042 D10 0.14020 0.00001 0.00000 0.00252 0.00252 0.14272 D11 2.23543 -0.00001 0.00000 0.00270 0.00270 2.23813 D12 -2.03857 0.00003 0.00000 0.00272 0.00272 -2.03585 D13 -1.94761 -0.00002 0.00000 0.00275 0.00275 -1.94486 D14 0.14762 -0.00004 0.00000 0.00293 0.00293 0.15055 D15 2.15680 0.00000 0.00000 0.00295 0.00295 2.15975 D16 2.32096 0.00001 0.00000 0.00279 0.00279 2.32374 D17 -1.86700 -0.00001 0.00000 0.00296 0.00296 -1.86403 D18 0.14218 0.00003 0.00000 0.00299 0.00299 0.14517 D19 2.89650 0.00000 0.00000 0.00100 0.00100 2.89750 D20 -1.28283 0.00000 0.00000 0.00080 0.00080 -1.28203 D21 0.73552 0.00000 0.00000 0.00082 0.00082 0.73634 D22 -0.19591 -0.00001 0.00000 0.00035 0.00035 -0.19557 D23 1.90794 -0.00002 0.00000 0.00015 0.00015 1.90809 D24 -2.35690 -0.00002 0.00000 0.00017 0.00017 -2.35673 D25 0.84102 0.00004 0.00000 0.00065 0.00065 0.84167 D26 2.94487 0.00004 0.00000 0.00045 0.00045 2.94532 D27 -1.31996 0.00004 0.00000 0.00047 0.00047 -1.31949 D28 3.00402 0.00003 0.00000 -0.00091 -0.00091 3.00312 D29 -1.03954 0.00002 0.00000 -0.00097 -0.00097 -1.04051 D30 0.86548 0.00006 0.00000 -0.00054 -0.00054 0.86494 D31 -1.11802 -0.00002 0.00000 -0.00191 -0.00191 -1.11993 D32 1.12161 -0.00003 0.00000 -0.00198 -0.00198 1.11963 D33 3.02663 0.00001 0.00000 -0.00155 -0.00155 3.02508 D34 1.02448 0.00001 0.00000 -0.00117 -0.00118 1.02330 D35 -3.01908 0.00000 0.00000 -0.00124 -0.00124 -3.02032 D36 -1.11406 0.00003 0.00000 -0.00081 -0.00081 -1.11487 D37 0.71624 0.00000 0.00000 -0.00195 -0.00195 0.71429 D38 -1.30696 0.00002 0.00000 -0.00211 -0.00211 -1.30907 D39 2.87670 0.00002 0.00000 -0.00170 -0.00170 2.87500 D40 -2.39544 0.00005 0.00000 -0.00338 -0.00338 -2.39882 D41 1.86455 0.00006 0.00000 -0.00354 -0.00354 1.86101 D42 -0.23497 0.00007 0.00000 -0.00313 -0.00313 -0.23810 D43 -1.22438 0.00000 0.00000 -0.00084 -0.00084 -1.22522 D44 3.03561 0.00002 0.00000 -0.00100 -0.00100 3.03461 D45 0.93609 0.00003 0.00000 -0.00059 -0.00059 0.93550 D46 -0.85581 0.00001 0.00000 0.00078 0.00078 -0.85503 D47 -3.00971 0.00003 0.00000 0.00082 0.00082 -3.00889 D48 1.16277 0.00002 0.00000 0.00107 0.00107 1.16383 D49 2.25545 -0.00003 0.00000 0.00223 0.00223 2.25768 D50 0.10156 -0.00002 0.00000 0.00227 0.00227 0.10382 D51 -2.00916 -0.00002 0.00000 0.00251 0.00251 -2.00664 D52 1.16609 0.00002 0.00000 0.00078 0.00078 1.16687 D53 -0.98781 0.00003 0.00000 0.00082 0.00082 -0.98699 D54 -3.09852 0.00003 0.00000 0.00106 0.00106 -3.09746 D55 1.03663 -0.00001 0.00000 -0.00258 -0.00258 1.03405 D56 -3.00633 0.00000 0.00000 -0.00249 -0.00249 -3.00882 D57 -0.86497 0.00003 0.00000 -0.00226 -0.00226 -0.86723 D58 -1.13429 -0.00003 0.00000 -0.00225 -0.00225 -1.13654 D59 1.10593 -0.00002 0.00000 -0.00216 -0.00216 1.10377 D60 -3.03590 0.00000 0.00000 -0.00193 -0.00193 -3.03782 D61 3.04332 -0.00007 0.00000 -0.00292 -0.00292 3.04041 D62 -0.99963 -0.00006 0.00000 -0.00283 -0.00283 -1.00246 D63 1.14172 -0.00004 0.00000 -0.00260 -0.00260 1.13913 D64 0.12286 -0.00004 0.00000 -0.00022 -0.00022 0.12264 D65 2.30819 -0.00004 0.00000 -0.00033 -0.00033 2.30786 D66 -1.96360 -0.00004 0.00000 -0.00036 -0.00036 -1.96396 D67 -2.06016 -0.00004 0.00000 -0.00044 -0.00044 -2.06061 D68 0.12517 -0.00004 0.00000 -0.00056 -0.00056 0.12461 D69 2.13655 -0.00004 0.00000 -0.00058 -0.00058 2.13597 D70 2.21552 -0.00003 0.00000 -0.00044 -0.00044 2.21507 D71 -1.88234 -0.00003 0.00000 -0.00056 -0.00056 -1.88290 D72 0.12905 -0.00003 0.00000 -0.00058 -0.00058 0.12847 D73 0.01548 0.00002 0.00000 0.00192 0.00192 0.01740 D74 -1.52943 0.00000 0.00000 0.00055 0.00055 -1.52888 D75 1.70410 -0.00005 0.00000 0.00118 0.00118 1.70528 D76 1.54370 0.00004 0.00000 0.00110 0.00110 1.54481 D77 -0.00120 0.00002 0.00000 -0.00027 -0.00027 -0.00147 D78 -3.05086 -0.00003 0.00000 0.00036 0.00036 -3.05050 D79 -1.68643 0.00000 0.00000 0.00059 0.00059 -1.68585 D80 3.05185 -0.00001 0.00000 -0.00079 -0.00079 3.05106 D81 0.00218 -0.00007 0.00000 -0.00015 -0.00015 0.00203 D82 -1.85142 0.00009 0.00000 0.00063 0.00063 -1.85079 D83 1.28792 0.00006 0.00000 0.00095 0.00095 1.28887 D84 3.05379 0.00003 0.00000 -0.00016 -0.00016 3.05363 D85 -0.09006 0.00000 0.00000 0.00016 0.00016 -0.08989 D86 -0.00688 0.00007 0.00000 0.00031 0.00031 -0.00657 D87 3.13246 0.00003 0.00000 0.00064 0.00064 3.13310 D88 1.85202 0.00008 0.00000 0.00084 0.00084 1.85286 D89 -1.28728 0.00007 0.00000 0.00108 0.00108 -1.28620 D90 0.00320 0.00004 0.00000 -0.00005 -0.00005 0.00315 D91 -3.13609 0.00003 0.00000 0.00019 0.00019 -3.13591 D92 -3.05433 -0.00001 0.00000 0.00052 0.00052 -3.05380 D93 0.08956 -0.00002 0.00000 0.00076 0.00076 0.09032 D94 -0.00746 0.00000 0.00000 0.00025 0.00025 -0.00722 D95 3.13231 0.00001 0.00000 0.00006 0.00006 3.13237 D96 0.00877 -0.00004 0.00000 -0.00034 -0.00034 0.00843 D97 -3.13104 -0.00001 0.00000 -0.00060 -0.00060 -3.13163 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.007156 0.001800 NO RMS Displacement 0.001829 0.001200 NO Predicted change in Energy=-5.076999D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.728182 -0.797906 -0.610516 2 6 0 1.546234 -1.317419 0.029500 3 6 0 1.573397 1.362987 -0.036844 4 6 0 2.685669 0.778678 -0.745477 5 1 0 3.638636 -1.000582 0.018779 6 1 0 2.896029 -1.246577 -1.622183 7 1 0 3.664445 1.114947 -0.304291 8 1 0 2.680579 1.065525 -1.828889 9 6 0 1.117520 -0.732623 1.275184 10 1 0 0.074034 -1.036674 1.543109 11 1 0 1.794065 -1.042396 2.118985 12 6 0 1.226334 0.850469 1.263459 13 1 0 0.271899 1.286226 1.651723 14 1 0 2.041285 1.073680 2.006586 15 1 0 0.992110 2.166057 -0.503142 16 1 0 0.966919 -2.111366 -0.454230 17 6 0 -0.662068 -0.657304 -1.336735 18 1 0 -1.077246 -1.342473 -0.598236 19 6 0 -0.650058 0.701881 -1.344767 20 1 0 -1.054137 1.402788 -0.614942 21 6 0 -0.070481 1.146060 -2.646364 22 6 0 -0.088205 -1.127752 -2.631156 23 8 0 0.253391 0.001738 -3.403653 24 8 0 0.167984 2.226652 -3.157184 25 8 0 0.134246 -2.218281 -3.127541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441013 0.000000 3 C 2.516364 2.681365 0.000000 4 C 1.582921 2.508490 1.442472 0.000000 5 H 1.125173 2.116282 3.139230 2.158239 0.000000 6 H 1.119351 2.134250 3.327533 2.216872 1.817893 7 H 2.151597 3.242629 2.122624 1.125044 2.140211 8 H 2.226898 3.227813 2.127384 1.120754 2.932669 9 C 2.480798 1.441357 2.514124 2.970890 2.829555 10 H 3.426312 2.130071 3.240789 3.918388 3.877019 11 H 2.895259 2.122028 3.237616 3.509473 2.795542 12 C 2.912812 2.514902 1.440110 2.484077 3.285548 13 H 3.936326 3.321822 2.133318 3.439543 4.385307 14 H 3.289967 3.141862 2.116182 2.841849 3.287168 15 H 3.436648 3.567263 1.095559 2.202655 4.159820 16 H 2.202646 1.095423 3.551500 3.375096 2.931834 17 C 3.470009 2.679356 3.281553 3.690389 4.522313 18 H 3.844215 2.697652 3.828914 4.322093 4.768348 19 C 3.768421 3.284795 2.662982 3.390003 4.811500 20 H 4.375958 3.817952 2.690672 3.793771 5.310358 21 C 3.969408 3.980295 3.091761 3.368190 5.046643 22 C 3.481928 3.128331 3.961711 3.858061 4.574677 23 O 3.816495 3.898482 3.864041 3.685853 4.917069 24 O 4.710423 4.961348 3.529536 3.775142 5.705015 25 O 3.883476 3.573817 4.944597 4.600625 4.864449 6 7 8 9 10 6 H 0.000000 7 H 2.811423 0.000000 8 H 2.331300 1.815167 0.000000 9 C 3.438310 3.520665 3.913024 0.000000 10 H 4.245797 4.575305 4.752230 1.119417 0.000000 11 H 3.905425 3.744959 4.562340 1.125021 1.813883 12 C 3.938580 2.910701 3.423989 1.586870 2.228746 13 H 4.900980 3.919783 4.238527 2.220947 2.333841 14 H 4.391143 2.824271 3.888397 2.156623 2.922068 15 H 4.064877 2.878497 2.412406 3.403015 3.909922 16 H 2.415251 4.208114 3.862506 2.216864 2.437533 17 C 3.617841 4.788061 3.792578 3.161443 2.996543 18 H 4.104215 5.348734 4.629710 2.949342 2.450371 19 C 4.055635 4.457370 3.385226 3.470774 3.447711 20 H 4.861838 4.737549 3.941512 3.584501 3.446872 21 C 3.946370 4.408622 2.871077 4.507697 4.726193 22 C 3.152427 4.952411 3.622190 4.107236 4.178409 23 O 3.422785 4.741367 3.082656 4.814303 5.057759 24 O 4.675657 4.647593 3.070133 5.413392 5.722839 25 O 3.292075 5.616356 4.353584 4.749526 4.818173 11 12 13 14 15 11 H 0.000000 12 C 2.153411 0.000000 13 H 2.820958 1.118739 0.000000 14 H 2.133431 1.125258 1.817094 0.000000 15 H 4.220527 2.215065 2.436442 2.931346 0.000000 16 H 2.906596 3.433688 4.057304 4.165860 4.277776 17 C 4.257098 3.549711 3.685170 4.634891 3.376765 18 H 3.964564 3.685293 3.713834 4.727381 4.074439 19 C 4.584083 3.216484 3.189109 4.314293 2.355601 20 H 4.643870 3.005660 2.628636 4.069688 2.186825 21 C 5.565467 4.129869 4.313980 5.110258 2.600556 22 C 5.110192 4.561732 4.929504 5.557848 4.067517 23 O 5.827814 4.842406 5.216040 5.797957 3.693636 24 O 6.416289 4.749323 4.901101 5.612764 2.779711 25 O 5.627054 5.467245 5.928059 6.390076 5.181295 16 17 18 19 20 16 H 0.000000 17 C 2.355145 0.000000 18 H 2.188732 1.089592 0.000000 19 C 3.364822 1.359261 2.217922 0.000000 20 H 4.057064 2.217809 2.745408 1.089584 0.000000 21 C 4.061093 2.305911 3.376566 1.492434 2.271599 22 C 2.611473 1.492034 2.270919 2.306086 3.376651 23 O 3.697759 2.354687 3.383469 2.354874 3.383707 24 O 5.173264 3.510018 4.564807 2.505789 2.938592 25 O 2.802029 2.505545 2.938050 3.510095 4.564816 21 22 23 24 25 21 C 0.000000 22 C 2.273932 0.000000 23 O 1.409912 1.410385 0.000000 24 O 1.218803 3.405050 2.240153 0.000000 25 O 3.404738 1.218662 2.240294 4.445160 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401060 0.803699 1.449759 2 6 0 1.437984 1.339929 0.112743 3 6 0 1.403225 -1.341128 0.133781 4 6 0 1.268618 -0.773668 1.453097 5 1 0 2.371955 1.004262 1.981881 6 1 0 0.571271 1.241077 2.060578 7 1 0 2.104776 -1.114429 2.124250 8 1 0 0.300266 -1.070886 1.932729 9 6 0 2.359892 0.771030 -0.838020 10 1 0 2.127906 1.086990 -1.886565 11 1 0 3.416512 1.082844 -0.609987 12 6 0 2.405651 -0.813013 -0.755125 13 1 0 2.324590 -1.236436 -1.787462 14 1 0 3.437132 -1.036347 -0.364773 15 1 0 0.728819 -2.143412 -0.185227 16 1 0 0.741602 2.134336 -0.176946 17 6 0 -0.773180 0.686496 -1.252074 18 1 0 -0.303843 1.382443 -1.946761 19 6 0 -0.768732 -0.672756 -1.254510 20 1 0 -0.295809 -1.362947 -1.952488 21 6 0 -1.667937 -1.134636 -0.156577 22 6 0 -1.672730 1.139285 -0.151185 23 8 0 -2.203523 -0.000613 0.487624 24 8 0 -2.011738 -2.222194 0.272957 25 8 0 -2.020774 2.222943 0.284347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1522665 0.7191991 0.5899760 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3442194775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000183 -0.000041 -0.000159 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.695376747740E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020178 0.000036743 0.000003823 2 6 -0.000196575 0.000051015 -0.000056345 3 6 0.000095319 0.000052088 0.000078528 4 6 -0.000039157 -0.000043674 -0.000031400 5 1 0.000021363 -0.000006623 -0.000034954 6 1 -0.000012682 0.000034971 -0.000003683 7 1 -0.000022102 -0.000043856 0.000077680 8 1 -0.000012330 0.000071841 -0.000073218 9 6 -0.000019396 -0.000020028 -0.000004833 10 1 0.000013269 -0.000009285 0.000047856 11 1 0.000037739 -0.000001334 -0.000027529 12 6 -0.000017645 0.000047959 0.000013152 13 1 -0.000026572 -0.000008217 -0.000049070 14 1 -0.000038704 0.000022042 0.000037829 15 1 -0.000021737 -0.000099654 -0.000149268 16 1 0.000087807 -0.000077084 0.000020824 17 6 0.000199603 0.000036487 0.000044572 18 1 -0.000027198 0.000006822 -0.000008617 19 6 -0.000066167 0.000008981 0.000012495 20 1 0.000025097 -0.000028992 0.000040597 21 6 0.000053367 0.000082170 0.000030964 22 6 -0.000088981 0.000002180 -0.000017032 23 8 0.000043144 0.000005694 0.000024469 24 8 0.000026131 -0.000072670 0.000044945 25 8 -0.000033769 -0.000047576 -0.000021785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199603 RMS 0.000056260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141991 RMS 0.000030038 Search for a saddle point. Step number 98 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 90 91 92 93 94 95 96 97 98 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00591 0.00161 0.00196 0.00244 0.00485 Eigenvalues --- 0.00866 0.01048 0.01492 0.01922 0.02092 Eigenvalues --- 0.02390 0.02701 0.03088 0.03193 0.03422 Eigenvalues --- 0.03668 0.03735 0.03847 0.04048 0.04478 Eigenvalues --- 0.04567 0.04927 0.05040 0.05436 0.05673 Eigenvalues --- 0.06096 0.06394 0.06582 0.06912 0.07243 Eigenvalues --- 0.07538 0.07853 0.08524 0.09294 0.09961 Eigenvalues --- 0.11119 0.12601 0.12991 0.14542 0.16831 Eigenvalues --- 0.17491 0.19820 0.22898 0.26400 0.28748 Eigenvalues --- 0.31072 0.31638 0.31773 0.31964 0.33038 Eigenvalues --- 0.33658 0.34224 0.34945 0.35279 0.35397 Eigenvalues --- 0.35855 0.37291 0.37769 0.38794 0.39379 Eigenvalues --- 0.42315 0.46509 0.46838 0.48127 0.57041 Eigenvalues --- 0.60236 0.72131 1.18999 1.20298 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D40 D42 1 -0.56864 -0.37751 -0.23436 -0.21846 -0.20090 D51 D49 A18 D50 A12 1 0.20059 0.19315 0.18662 0.16440 0.12558 RFO step: Lambda0=2.058500125D-07 Lambda=-1.27477580D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00159754 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72312 0.00007 0.00000 -0.00002 -0.00002 2.72310 R2 2.99129 -0.00003 0.00000 0.00012 0.00012 2.99140 R3 2.12627 0.00000 0.00000 0.00000 0.00000 2.12627 R4 2.11527 -0.00001 0.00000 0.00003 0.00003 2.11530 R5 2.72377 0.00001 0.00000 -0.00015 -0.00015 2.72362 R6 2.07005 0.00000 0.00000 -0.00004 -0.00004 2.07001 R7 5.06325 -0.00005 0.00000 0.00206 0.00206 5.06531 R8 2.72588 -0.00006 0.00000 -0.00018 -0.00018 2.72569 R9 2.72141 0.00001 0.00000 -0.00017 -0.00017 2.72125 R10 2.07031 0.00000 0.00000 0.00009 0.00009 2.07040 R11 5.03231 -0.00014 0.00000 0.00267 0.00267 5.03498 R12 2.12603 0.00000 0.00000 -0.00003 -0.00003 2.12599 R13 2.11792 0.00009 0.00000 0.00010 0.00010 2.11802 R14 2.11539 0.00000 0.00000 -0.00007 -0.00007 2.11532 R15 2.12598 0.00000 0.00000 -0.00001 -0.00001 2.12598 R16 2.99875 0.00004 0.00000 0.00046 0.00046 2.99921 R17 2.11411 0.00000 0.00000 0.00005 0.00005 2.11416 R18 2.12643 0.00000 0.00000 -0.00006 -0.00006 2.12637 R19 2.05903 0.00000 0.00000 0.00001 0.00001 2.05904 R20 2.56863 -0.00003 0.00000 -0.00014 -0.00014 2.56850 R21 2.81954 -0.00001 0.00000 0.00003 0.00003 2.81957 R22 2.05902 0.00000 0.00000 0.00003 0.00003 2.05904 R23 2.82029 -0.00003 0.00000 -0.00001 -0.00001 2.82029 R24 2.66435 0.00001 0.00000 -0.00001 -0.00001 2.66434 R25 2.30320 -0.00008 0.00000 -0.00003 -0.00003 2.30318 R26 2.66524 0.00000 0.00000 0.00003 0.00003 2.66527 R27 2.30294 0.00005 0.00000 -0.00003 -0.00003 2.30291 A1 1.95510 0.00000 0.00000 -0.00008 -0.00008 1.95502 A2 1.92874 0.00002 0.00000 -0.00007 -0.00007 1.92867 A3 1.96048 0.00001 0.00000 0.00018 0.00018 1.96067 A4 1.82226 -0.00001 0.00000 -0.00016 -0.00016 1.82210 A5 1.90307 -0.00001 0.00000 -0.00001 -0.00001 1.90306 A6 1.88804 -0.00001 0.00000 0.00013 0.00013 1.88817 A7 2.07321 0.00000 0.00000 -0.00031 -0.00031 2.07289 A8 2.09317 -0.00001 0.00000 0.00002 0.00002 2.09320 A9 1.93984 -0.00003 0.00000 0.00041 0.00041 1.94025 A10 2.11578 0.00002 0.00000 0.00029 0.00029 2.11607 A11 1.66653 0.00000 0.00000 0.00061 0.00061 1.66714 A12 1.06731 0.00004 0.00000 -0.00101 -0.00101 1.06631 A13 2.07743 0.00005 0.00000 0.00085 0.00085 2.07829 A14 2.09089 -0.00006 0.00000 -0.00068 -0.00068 2.09021 A15 1.87756 -0.00001 0.00000 0.00066 0.00066 1.87822 A16 2.11450 0.00001 0.00000 -0.00022 -0.00023 2.11427 A17 1.72531 -0.00002 0.00000 -0.00171 -0.00171 1.72359 A18 1.08142 -0.00003 0.00000 -0.00094 -0.00094 1.08048 A19 1.96306 0.00001 0.00000 -0.00009 -0.00009 1.96296 A20 1.81409 -0.00002 0.00000 -0.00006 -0.00006 1.81403 A21 1.91501 0.00003 0.00000 0.00006 0.00006 1.91508 A22 1.93597 -0.00001 0.00000 0.00022 0.00022 1.93619 A23 1.94735 -0.00003 0.00000 -0.00019 -0.00019 1.94716 A24 1.88235 0.00003 0.00000 0.00008 0.00008 1.88243 A25 1.95402 0.00000 0.00000 0.00039 0.00039 1.95441 A26 1.93652 0.00000 0.00000 -0.00013 -0.00013 1.93639 A27 1.95841 -0.00001 0.00000 -0.00016 -0.00016 1.95825 A28 1.88207 0.00000 0.00000 0.00018 0.00018 1.88225 A29 1.91416 0.00001 0.00000 -0.00017 -0.00017 1.91399 A30 1.81213 0.00000 0.00000 -0.00014 -0.00014 1.81199 A31 1.95869 -0.00001 0.00000 0.00007 0.00007 1.95875 A32 1.96097 0.00001 0.00000 -0.00030 -0.00030 1.96066 A33 1.92960 0.00000 0.00000 0.00047 0.00047 1.93008 A34 1.90447 0.00000 0.00000 -0.00005 -0.00005 1.90442 A35 1.81592 0.00001 0.00000 -0.00016 -0.00016 1.81576 A36 1.88747 0.00000 0.00000 -0.00002 -0.00002 1.88745 A37 1.38322 0.00004 0.00000 -0.00036 -0.00036 1.38286 A38 1.81531 -0.00003 0.00000 -0.00039 -0.00039 1.81492 A39 1.61851 0.00001 0.00000 0.00071 0.00071 1.61922 A40 2.26032 -0.00001 0.00000 -0.00001 -0.00001 2.26030 A41 2.13683 -0.00002 0.00000 0.00001 0.00001 2.13684 A42 1.88259 0.00002 0.00000 0.00001 0.00001 1.88260 A43 1.82629 0.00005 0.00000 0.00010 0.00009 1.82638 A44 1.39079 -0.00002 0.00000 0.00006 0.00006 1.39085 A45 1.60101 -0.00007 0.00000 -0.00131 -0.00131 1.59971 A46 2.26011 0.00000 0.00000 -0.00019 -0.00019 2.25992 A47 1.88198 0.00000 0.00000 0.00005 0.00005 1.88204 A48 2.13736 0.00001 0.00000 0.00024 0.00024 2.13760 A49 1.89240 0.00000 0.00000 -0.00004 -0.00004 1.89236 A50 2.35375 0.00001 0.00000 0.00001 0.00001 2.35376 A51 2.03704 -0.00001 0.00000 0.00003 0.00003 2.03706 A52 1.89212 -0.00002 0.00000 -0.00004 -0.00004 1.89208 A53 2.35425 -0.00001 0.00000 -0.00002 -0.00002 2.35424 A54 2.03681 0.00003 0.00000 0.00006 0.00006 2.03687 A55 1.87565 0.00000 0.00000 0.00002 0.00002 1.87567 D1 -0.87799 0.00002 0.00000 -0.00114 -0.00114 -0.87913 D2 2.21572 0.00003 0.00000 -0.00123 -0.00123 2.21450 D3 1.02851 0.00000 0.00000 -0.00024 -0.00025 1.02827 D4 1.14600 0.00001 0.00000 -0.00144 -0.00144 1.14456 D5 -2.04347 0.00003 0.00000 -0.00152 -0.00152 -2.04499 D6 3.05250 -0.00001 0.00000 -0.00054 -0.00054 3.05196 D7 -3.02693 0.00002 0.00000 -0.00120 -0.00120 -3.02813 D8 0.06679 0.00004 0.00000 -0.00129 -0.00129 0.06550 D9 -1.12042 0.00000 0.00000 -0.00030 -0.00030 -1.12073 D10 0.14272 0.00000 0.00000 0.00081 0.00081 0.14353 D11 2.23813 -0.00002 0.00000 0.00099 0.00099 2.23911 D12 -2.03585 0.00001 0.00000 0.00107 0.00107 -2.03478 D13 -1.94486 -0.00001 0.00000 0.00104 0.00104 -1.94382 D14 0.15055 -0.00003 0.00000 0.00122 0.00122 0.15176 D15 2.15975 0.00000 0.00000 0.00130 0.00130 2.16106 D16 2.32374 0.00000 0.00000 0.00098 0.00098 2.32472 D17 -1.86403 -0.00002 0.00000 0.00116 0.00116 -1.86288 D18 0.14517 0.00002 0.00000 0.00124 0.00124 0.14641 D19 2.89750 0.00000 0.00000 0.00180 0.00180 2.89930 D20 -1.28203 -0.00001 0.00000 0.00221 0.00221 -1.27982 D21 0.73634 -0.00001 0.00000 0.00185 0.00185 0.73819 D22 -0.19557 -0.00002 0.00000 0.00189 0.00189 -0.19368 D23 1.90809 -0.00002 0.00000 0.00230 0.00230 1.91039 D24 -2.35673 -0.00003 0.00000 0.00194 0.00194 -2.35479 D25 0.84167 0.00003 0.00000 0.00101 0.00101 0.84269 D26 2.94532 0.00003 0.00000 0.00142 0.00142 2.94675 D27 -1.31949 0.00002 0.00000 0.00107 0.00107 -1.31843 D28 3.00312 0.00001 0.00000 -0.00200 -0.00200 3.00111 D29 -1.04051 0.00001 0.00000 -0.00206 -0.00206 -1.04256 D30 0.86494 0.00003 0.00000 -0.00190 -0.00190 0.86304 D31 -1.11993 0.00000 0.00000 -0.00188 -0.00188 -1.12181 D32 1.11963 0.00000 0.00000 -0.00193 -0.00193 1.11770 D33 3.02508 0.00002 0.00000 -0.00178 -0.00178 3.02330 D34 1.02330 0.00001 0.00000 -0.00166 -0.00166 1.02164 D35 -3.02032 0.00001 0.00000 -0.00172 -0.00172 -3.02204 D36 -1.11487 0.00003 0.00000 -0.00156 -0.00156 -1.11643 D37 0.71429 -0.00001 0.00000 -0.00117 -0.00117 0.71312 D38 -1.30907 0.00002 0.00000 -0.00117 -0.00117 -1.31024 D39 2.87500 0.00001 0.00000 -0.00130 -0.00130 2.87371 D40 -2.39882 0.00004 0.00000 0.00090 0.00090 -2.39793 D41 1.86101 0.00006 0.00000 0.00089 0.00089 1.86190 D42 -0.23810 0.00006 0.00000 0.00077 0.00077 -0.23734 D43 -1.22522 0.00000 0.00000 0.00006 0.00006 -1.22516 D44 3.03461 0.00002 0.00000 0.00006 0.00006 3.03467 D45 0.93550 0.00002 0.00000 -0.00007 -0.00007 0.93543 D46 -0.85503 0.00002 0.00000 0.00196 0.00196 -0.85307 D47 -3.00889 0.00003 0.00000 0.00220 0.00220 -3.00669 D48 1.16383 0.00003 0.00000 0.00210 0.00210 1.16593 D49 2.25768 -0.00002 0.00000 -0.00014 -0.00014 2.25754 D50 0.10382 -0.00002 0.00000 0.00010 0.00010 0.10393 D51 -2.00664 -0.00002 0.00000 0.00000 0.00000 -2.00665 D52 1.16687 0.00002 0.00000 0.00196 0.00196 1.16883 D53 -0.98699 0.00002 0.00000 0.00221 0.00220 -0.98479 D54 -3.09746 0.00002 0.00000 0.00210 0.00210 -3.09536 D55 1.03405 0.00001 0.00000 -0.00235 -0.00235 1.03169 D56 -3.00882 0.00001 0.00000 -0.00254 -0.00254 -3.01137 D57 -0.86723 0.00003 0.00000 -0.00205 -0.00205 -0.86928 D58 -1.13654 -0.00003 0.00000 -0.00274 -0.00274 -1.13929 D59 1.10377 -0.00003 0.00000 -0.00293 -0.00293 1.10084 D60 -3.03782 -0.00001 0.00000 -0.00243 -0.00243 -3.04026 D61 3.04041 -0.00005 0.00000 -0.00352 -0.00352 3.03689 D62 -1.00246 -0.00006 0.00000 -0.00371 -0.00371 -1.00617 D63 1.13913 -0.00004 0.00000 -0.00321 -0.00321 1.13592 D64 0.12264 -0.00003 0.00000 -0.00229 -0.00229 0.12035 D65 2.30786 -0.00003 0.00000 -0.00267 -0.00267 2.30519 D66 -1.96396 -0.00003 0.00000 -0.00279 -0.00279 -1.96676 D67 -2.06061 -0.00003 0.00000 -0.00255 -0.00255 -2.06316 D68 0.12461 -0.00003 0.00000 -0.00293 -0.00293 0.12167 D69 2.13597 -0.00003 0.00000 -0.00306 -0.00306 2.13291 D70 2.21507 -0.00003 0.00000 -0.00262 -0.00262 2.21245 D71 -1.88290 -0.00003 0.00000 -0.00300 -0.00300 -1.88589 D72 0.12847 -0.00003 0.00000 -0.00312 -0.00312 0.12535 D73 0.01740 0.00001 0.00000 0.00206 0.00206 0.01946 D74 -1.52888 0.00000 0.00000 0.00194 0.00194 -1.52693 D75 1.70528 -0.00005 0.00000 0.00068 0.00068 1.70595 D76 1.54481 0.00003 0.00000 0.00126 0.00126 1.54607 D77 -0.00147 0.00003 0.00000 0.00115 0.00115 -0.00032 D78 -3.05050 -0.00003 0.00000 -0.00012 -0.00012 -3.05062 D79 -1.68585 0.00000 0.00000 0.00142 0.00142 -1.68443 D80 3.05106 -0.00001 0.00000 0.00131 0.00131 3.05237 D81 0.00203 -0.00006 0.00000 0.00004 0.00004 0.00207 D82 -1.85079 0.00009 0.00000 0.00026 0.00026 -1.85054 D83 1.28887 0.00005 0.00000 0.00030 0.00030 1.28918 D84 3.05363 0.00003 0.00000 0.00023 0.00023 3.05386 D85 -0.08989 -0.00001 0.00000 0.00028 0.00028 -0.08961 D86 -0.00657 0.00006 0.00000 0.00009 0.00009 -0.00648 D87 3.13310 0.00002 0.00000 0.00013 0.00013 3.13323 D88 1.85286 0.00007 0.00000 -0.00050 -0.00050 1.85237 D89 -1.28620 0.00006 0.00000 -0.00044 -0.00044 -1.28664 D90 0.00315 0.00004 0.00000 -0.00016 -0.00016 0.00300 D91 -3.13591 0.00003 0.00000 -0.00010 -0.00010 -3.13601 D92 -3.05380 -0.00001 0.00000 -0.00129 -0.00129 -3.05509 D93 0.09032 -0.00002 0.00000 -0.00123 -0.00123 0.08909 D94 -0.00722 0.00000 0.00000 0.00021 0.00021 -0.00701 D95 3.13237 0.00000 0.00000 0.00017 0.00017 3.13253 D96 0.00843 -0.00003 0.00000 -0.00019 -0.00018 0.00825 D97 -3.13163 0.00000 0.00000 -0.00022 -0.00022 -3.13186 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.006143 0.001800 NO RMS Displacement 0.001598 0.001200 NO Predicted change in Energy=-5.344475D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.728772 -0.798978 -0.609457 2 6 0 1.546263 -1.317567 0.030256 3 6 0 1.574670 1.362652 -0.037649 4 6 0 2.686651 0.777552 -0.745889 5 1 0 3.638661 -1.001062 0.020842 6 1 0 2.897383 -1.248589 -1.620597 7 1 0 3.665663 1.113893 -0.305325 8 1 0 2.681200 1.063464 -1.829601 9 6 0 1.118053 -0.732173 1.275738 10 1 0 0.074999 -1.036430 1.544948 11 1 0 1.795693 -1.040652 2.119131 12 6 0 1.225904 0.851217 1.262527 13 1 0 0.270397 1.286744 1.648472 14 1 0 2.039165 1.075563 2.007113 15 1 0 0.993348 2.164840 -0.505533 16 1 0 0.966413 -2.111003 -0.453627 17 6 0 -0.662513 -0.657910 -1.337569 18 1 0 -1.077280 -1.344136 -0.599811 19 6 0 -0.651261 0.701217 -1.344068 20 1 0 -1.054924 1.400917 -0.612835 21 6 0 -0.071853 1.147261 -2.645099 22 6 0 -0.088242 -1.126599 -2.632466 23 8 0 0.252905 0.003988 -3.403581 24 8 0 0.165944 2.228572 -3.154673 25 8 0 0.134751 -2.216446 -3.130069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441005 0.000000 3 C 2.516259 2.681230 0.000000 4 C 1.582983 2.508468 1.442376 0.000000 5 H 1.125172 2.116221 3.138570 2.158163 0.000000 6 H 1.119368 2.134385 3.327743 2.216928 1.817989 7 H 2.151589 3.242911 2.122683 1.125027 2.140128 8 H 2.227039 3.227454 2.127208 1.120806 2.933110 9 C 2.480491 1.441276 2.514314 2.970984 2.828520 10 H 3.426420 2.130246 3.241793 3.919081 3.876059 11 H 2.893827 2.121861 3.236730 3.508277 2.793011 12 C 2.913087 2.514905 1.440021 2.484541 3.285439 13 H 3.935999 3.320978 2.133048 3.439553 4.385024 14 H 3.291792 3.142926 2.116418 2.843777 3.288773 15 H 3.436089 3.566503 1.095607 2.202183 4.159048 16 H 2.202635 1.095403 3.550956 3.374668 2.932234 17 C 3.471435 2.680445 3.282902 3.691549 4.523619 18 H 3.844909 2.698272 3.830871 4.323202 4.768963 19 C 3.770260 3.285327 2.664394 3.391947 4.812916 20 H 4.376746 3.817054 2.692038 3.795480 5.310441 21 C 3.971799 3.981357 3.091315 3.369426 5.048806 22 C 3.483601 3.130203 3.961657 3.858108 4.576637 23 O 3.818613 3.900067 3.862969 3.685763 4.919364 24 O 4.712990 4.962274 3.528479 3.776462 5.707381 25 O 3.884798 3.576032 4.944327 4.600058 4.866496 6 7 8 9 10 6 H 0.000000 7 H 2.810964 0.000000 8 H 2.331525 1.815248 0.000000 9 C 3.438234 3.521084 3.912910 0.000000 10 H 4.246356 4.576054 4.752833 1.119378 0.000000 11 H 3.904167 3.743907 4.561130 1.125018 1.813970 12 C 3.938963 2.911972 3.424060 1.587114 2.228802 13 H 4.900590 3.921101 4.237784 2.221143 2.333675 14 H 4.393006 2.827425 3.890080 2.156679 2.920969 15 H 4.064507 2.878513 2.411437 3.403110 3.911006 16 H 2.415414 4.208075 3.861481 2.216950 2.437955 17 C 3.619650 4.789355 3.792841 3.163115 2.999351 18 H 4.104763 5.350153 4.629805 2.951554 2.454063 19 C 4.058459 4.459274 3.387073 3.471090 3.448665 20 H 4.863764 4.739291 3.943731 3.583101 3.445783 21 C 3.950452 4.409612 2.872518 4.507894 4.727216 22 C 3.154793 4.952494 3.620881 4.109109 4.181575 23 O 3.426550 4.741097 3.081643 4.815230 5.059848 24 O 4.680257 4.648583 3.072427 5.413046 5.723194 25 O 3.293538 5.615842 4.351257 4.751956 4.822012 11 12 13 14 15 11 H 0.000000 12 C 2.153508 0.000000 13 H 2.822201 1.118764 0.000000 14 H 2.133118 1.125225 1.817075 0.000000 15 H 4.219928 2.214886 2.435867 2.931492 0.000000 16 H 2.907307 3.433259 4.055606 4.166561 4.276242 17 C 4.258877 3.550223 3.683536 4.635826 3.376696 18 H 3.967205 3.686806 3.713831 4.728977 4.075451 19 C 4.584260 3.215679 3.185529 4.313808 2.355860 20 H 4.642296 3.003553 2.623551 4.067354 2.188723 21 C 5.565301 4.128118 4.309448 5.109267 2.597665 22 C 5.112169 4.561766 4.927401 5.558873 4.065373 23 O 5.828534 4.841187 5.212391 5.797811 3.690017 24 O 6.415365 4.746818 4.895728 5.610920 2.776077 25 O 5.629860 5.467730 5.926652 6.391772 5.178904 16 17 18 19 20 16 H 0.000000 17 C 2.355044 0.000000 18 H 2.187724 1.089598 0.000000 19 C 3.364274 1.359189 2.217855 0.000000 20 H 4.055211 2.217655 2.745176 1.089599 0.000000 21 C 4.061629 2.305896 3.376559 1.492431 2.271754 22 C 2.613177 1.492051 2.270948 2.306051 3.376644 23 O 3.699258 2.354677 3.383483 2.354833 3.383799 24 O 5.173811 3.509984 4.564775 2.505779 2.938787 25 O 2.804662 2.505538 2.938052 3.510039 4.564768 21 22 23 24 25 21 C 0.000000 22 C 2.273955 0.000000 23 O 1.409907 1.410399 0.000000 24 O 1.218789 3.405068 2.240155 0.000000 25 O 3.404763 1.218647 2.240334 4.445196 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403385 0.806282 1.448335 2 6 0 1.439442 1.339929 0.110271 3 6 0 1.402542 -1.340919 0.136435 4 6 0 1.269032 -0.770976 1.454687 5 1 0 2.375264 1.006443 1.978804 6 1 0 0.574901 1.245758 2.059450 7 1 0 2.104881 -1.111402 2.126366 8 1 0 0.300320 -1.066192 1.934946 9 6 0 2.360685 0.768806 -0.839679 10 1 0 2.129717 1.083804 -1.888696 11 1 0 3.417697 1.079074 -0.611365 12 6 0 2.403945 -0.815460 -0.755050 13 1 0 2.319650 -1.239893 -1.786740 14 1 0 3.436039 -1.039930 -0.367074 15 1 0 0.726162 -2.142395 -0.180585 16 1 0 0.742943 2.133815 -0.180492 17 6 0 -0.774300 0.686355 -1.252437 18 1 0 -0.305419 1.382266 -1.947479 19 6 0 -0.769496 -0.672824 -1.254571 20 1 0 -0.295790 -1.362889 -1.952166 21 6 0 -1.667989 -1.134770 -0.156087 22 6 0 -1.673359 1.139173 -0.151135 23 8 0 -2.203384 -0.000759 0.488281 24 8 0 -2.011314 -2.222333 0.273773 25 8 0 -2.021513 2.222839 0.284248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1520757 0.7189739 0.5898816 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3198678387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000465 -0.000167 0.000080 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.695460935196E-02 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009489 -0.000003809 -0.000004700 2 6 -0.000112338 0.000017757 -0.000038058 3 6 0.000052699 0.000073642 0.000066128 4 6 -0.000012504 -0.000036712 -0.000014151 5 1 0.000026823 -0.000012475 -0.000043131 6 1 -0.000020131 0.000049488 0.000018019 7 1 -0.000017769 -0.000047825 0.000074459 8 1 0.000005949 0.000061561 -0.000045800 9 6 -0.000012205 0.000002264 -0.000024990 10 1 0.000010559 -0.000013035 0.000034029 11 1 0.000028572 0.000003576 -0.000022136 12 6 -0.000003446 0.000051507 0.000019100 13 1 -0.000016566 -0.000007906 -0.000033050 14 1 -0.000028194 0.000018411 0.000025302 15 1 -0.000043990 -0.000093414 -0.000123850 16 1 0.000075209 -0.000060260 0.000017840 17 6 0.000138108 0.000045927 0.000025721 18 1 -0.000016923 0.000004095 -0.000003795 19 6 -0.000085692 -0.000003217 0.000031183 20 1 0.000024615 -0.000010804 0.000016159 21 6 0.000051615 0.000067112 0.000026916 22 6 -0.000086705 0.000007720 -0.000025209 23 8 0.000036075 -0.000011534 0.000014902 24 8 0.000025824 -0.000057164 0.000034017 25 8 -0.000029072 -0.000044906 -0.000024905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138108 RMS 0.000045012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100131 RMS 0.000024510 Search for a saddle point. Step number 99 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 90 91 92 93 94 95 96 97 98 99 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00584 0.00107 0.00177 0.00227 0.00454 Eigenvalues --- 0.00871 0.01049 0.01487 0.01922 0.02092 Eigenvalues --- 0.02371 0.02659 0.03088 0.03184 0.03410 Eigenvalues --- 0.03668 0.03732 0.03845 0.04044 0.04478 Eigenvalues --- 0.04559 0.04904 0.05041 0.05420 0.05674 Eigenvalues --- 0.06096 0.06389 0.06572 0.06906 0.07190 Eigenvalues --- 0.07536 0.07810 0.08516 0.09288 0.09958 Eigenvalues --- 0.11103 0.12587 0.12982 0.14541 0.16788 Eigenvalues --- 0.17398 0.19213 0.22599 0.26398 0.28748 Eigenvalues --- 0.31065 0.31637 0.31767 0.31964 0.33023 Eigenvalues --- 0.33652 0.34191 0.34940 0.35277 0.35395 Eigenvalues --- 0.35848 0.37056 0.37764 0.38784 0.39339 Eigenvalues --- 0.42315 0.46505 0.46776 0.47940 0.57006 Eigenvalues --- 0.60236 0.72124 1.18886 1.20293 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D40 D51 1 -0.56674 -0.37566 -0.23477 -0.21883 0.21418 D49 D42 A18 D50 A12 1 0.20656 -0.20090 0.18994 0.17653 0.12148 RFO step: Lambda0=1.071966058D-09 Lambda=-2.53592024D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00357425 RMS(Int)= 0.00000604 Iteration 2 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72310 0.00004 0.00000 -0.00004 -0.00004 2.72306 R2 2.99140 -0.00002 0.00000 -0.00009 -0.00009 2.99132 R3 2.12627 0.00000 0.00000 0.00002 0.00002 2.12628 R4 2.11530 -0.00004 0.00000 0.00007 0.00007 2.11537 R5 2.72362 0.00001 0.00000 -0.00006 -0.00006 2.72356 R6 2.07001 0.00000 0.00000 -0.00002 -0.00002 2.06999 R7 5.06531 0.00000 0.00000 -0.00066 -0.00066 5.06465 R8 2.72569 -0.00002 0.00000 0.00006 0.00006 2.72576 R9 2.72125 -0.00001 0.00000 0.00007 0.00007 2.72131 R10 2.07040 0.00001 0.00000 0.00006 0.00006 2.07046 R11 5.03498 -0.00010 0.00000 -0.00047 -0.00047 5.03450 R12 2.12599 0.00000 0.00000 0.00001 0.00001 2.12600 R13 2.11802 0.00006 0.00000 -0.00010 -0.00010 2.11791 R14 2.11532 0.00000 0.00000 -0.00006 -0.00006 2.11526 R15 2.12598 0.00000 0.00000 0.00003 0.00003 2.12601 R16 2.99921 0.00003 0.00000 -0.00003 -0.00003 2.99918 R17 2.11416 0.00000 0.00000 0.00008 0.00008 2.11424 R18 2.12637 0.00000 0.00000 -0.00002 -0.00002 2.12634 R19 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R20 2.56850 -0.00002 0.00000 0.00011 0.00011 2.56860 R21 2.81957 0.00000 0.00000 -0.00002 -0.00002 2.81955 R22 2.05904 -0.00001 0.00000 0.00000 0.00000 2.05904 R23 2.82029 -0.00001 0.00000 -0.00002 -0.00002 2.82027 R24 2.66434 0.00002 0.00000 0.00001 0.00001 2.66435 R25 2.30318 -0.00006 0.00000 0.00001 0.00001 2.30319 R26 2.66527 -0.00001 0.00000 -0.00003 -0.00003 2.66524 R27 2.30291 0.00005 0.00000 0.00000 0.00000 2.30291 A1 1.95502 -0.00001 0.00000 -0.00001 -0.00001 1.95501 A2 1.92867 0.00002 0.00000 -0.00013 -0.00013 1.92854 A3 1.96067 0.00001 0.00000 -0.00016 -0.00016 1.96051 A4 1.82210 -0.00001 0.00000 -0.00010 -0.00010 1.82201 A5 1.90306 -0.00001 0.00000 0.00036 0.00036 1.90342 A6 1.88817 -0.00001 0.00000 0.00004 0.00004 1.88821 A7 2.07289 -0.00001 0.00000 0.00006 0.00006 2.07295 A8 2.09320 0.00000 0.00000 -0.00011 -0.00011 2.09309 A9 1.94025 -0.00001 0.00000 -0.00083 -0.00083 1.93942 A10 2.11607 0.00001 0.00000 0.00006 0.00006 2.11613 A11 1.66714 -0.00001 0.00000 0.00090 0.00090 1.66803 A12 1.06631 0.00004 0.00000 0.00007 0.00007 1.06638 A13 2.07829 0.00002 0.00000 0.00045 0.00045 2.07874 A14 2.09021 -0.00004 0.00000 -0.00014 -0.00014 2.09007 A15 1.87822 0.00000 0.00000 0.00358 0.00358 1.88180 A16 2.11427 0.00001 0.00000 -0.00030 -0.00030 2.11397 A17 1.72359 -0.00001 0.00000 -0.00358 -0.00358 1.72001 A18 1.08048 -0.00003 0.00000 0.00037 0.00037 1.08085 A19 1.96296 0.00002 0.00000 0.00031 0.00030 1.96326 A20 1.81403 -0.00002 0.00000 0.00026 0.00026 1.81429 A21 1.91508 0.00001 0.00000 -0.00051 -0.00051 1.91456 A22 1.93619 -0.00001 0.00000 -0.00002 -0.00002 1.93617 A23 1.94716 -0.00002 0.00000 0.00012 0.00013 1.94729 A24 1.88243 0.00002 0.00000 -0.00017 -0.00018 1.88225 A25 1.95441 -0.00001 0.00000 0.00027 0.00027 1.95469 A26 1.93639 0.00000 0.00000 -0.00044 -0.00044 1.93595 A27 1.95825 0.00001 0.00000 0.00009 0.00008 1.95833 A28 1.88225 0.00000 0.00000 0.00019 0.00019 1.88244 A29 1.91399 0.00000 0.00000 -0.00025 -0.00024 1.91374 A30 1.81199 -0.00001 0.00000 0.00012 0.00012 1.81212 A31 1.95875 -0.00002 0.00000 0.00023 0.00022 1.95897 A32 1.96066 0.00001 0.00000 -0.00045 -0.00045 1.96021 A33 1.93008 0.00000 0.00000 0.00029 0.00029 1.93037 A34 1.90442 0.00001 0.00000 0.00020 0.00020 1.90462 A35 1.81576 0.00001 0.00000 0.00001 0.00002 1.81577 A36 1.88745 -0.00001 0.00000 -0.00025 -0.00025 1.88721 A37 1.38286 0.00004 0.00000 -0.00161 -0.00160 1.38125 A38 1.81492 -0.00003 0.00000 0.00117 0.00117 1.81609 A39 1.61922 0.00001 0.00000 0.00058 0.00058 1.61980 A40 2.26030 -0.00001 0.00000 -0.00007 -0.00007 2.26023 A41 2.13684 -0.00002 0.00000 0.00017 0.00017 2.13701 A42 1.88260 0.00002 0.00000 -0.00009 -0.00009 1.88251 A43 1.82638 0.00004 0.00000 -0.00125 -0.00126 1.82512 A44 1.39085 -0.00003 0.00000 0.00137 0.00137 1.39223 A45 1.59971 -0.00005 0.00000 -0.00025 -0.00025 1.59946 A46 2.25992 0.00001 0.00000 0.00002 0.00001 2.25993 A47 1.88204 -0.00001 0.00000 0.00004 0.00004 1.88208 A48 2.13760 0.00000 0.00000 -0.00006 -0.00006 2.13754 A49 1.89236 0.00000 0.00000 -0.00002 -0.00002 1.89233 A50 2.35376 0.00001 0.00000 -0.00003 -0.00003 2.35373 A51 2.03706 -0.00001 0.00000 0.00005 0.00005 2.03712 A52 1.89208 -0.00001 0.00000 0.00006 0.00006 1.89214 A53 2.35424 -0.00001 0.00000 -0.00001 -0.00001 2.35423 A54 2.03687 0.00002 0.00000 -0.00006 -0.00006 2.03681 A55 1.87567 0.00000 0.00000 0.00000 0.00000 1.87567 D1 -0.87913 0.00002 0.00000 0.00223 0.00223 -0.87690 D2 2.21450 0.00003 0.00000 0.00250 0.00250 2.21700 D3 1.02827 -0.00001 0.00000 0.00282 0.00282 1.03109 D4 1.14456 0.00002 0.00000 0.00202 0.00202 1.14659 D5 -2.04499 0.00003 0.00000 0.00229 0.00229 -2.04270 D6 3.05196 -0.00001 0.00000 0.00262 0.00262 3.05458 D7 -3.02813 0.00003 0.00000 0.00188 0.00188 -3.02624 D8 0.06550 0.00004 0.00000 0.00215 0.00215 0.06765 D9 -1.12073 0.00000 0.00000 0.00248 0.00248 -1.11825 D10 0.14353 -0.00001 0.00000 -0.00530 -0.00530 0.13823 D11 2.23911 -0.00002 0.00000 -0.00500 -0.00500 2.23411 D12 -2.03478 0.00000 0.00000 -0.00530 -0.00530 -2.04008 D13 -1.94382 -0.00002 0.00000 -0.00508 -0.00508 -1.94890 D14 0.15176 -0.00003 0.00000 -0.00479 -0.00479 0.14698 D15 2.16106 -0.00001 0.00000 -0.00508 -0.00508 2.15597 D16 2.32472 0.00000 0.00000 -0.00524 -0.00525 2.31948 D17 -1.86288 -0.00001 0.00000 -0.00495 -0.00495 -1.86783 D18 0.14641 0.00001 0.00000 -0.00524 -0.00524 0.14117 D19 2.89930 0.00001 0.00000 0.00428 0.00428 2.90358 D20 -1.27982 0.00000 0.00000 0.00440 0.00440 -1.27542 D21 0.73819 0.00000 0.00000 0.00433 0.00433 0.74252 D22 -0.19368 -0.00001 0.00000 0.00401 0.00401 -0.18967 D23 1.91039 -0.00001 0.00000 0.00413 0.00413 1.91452 D24 -2.35479 -0.00001 0.00000 0.00406 0.00406 -2.35073 D25 0.84269 0.00003 0.00000 0.00466 0.00466 0.84734 D26 2.94675 0.00002 0.00000 0.00478 0.00478 2.95153 D27 -1.31843 0.00002 0.00000 0.00471 0.00471 -1.31372 D28 3.00111 0.00001 0.00000 -0.00304 -0.00304 2.99807 D29 -1.04256 0.00001 0.00000 -0.00344 -0.00344 -1.04600 D30 0.86304 0.00004 0.00000 -0.00320 -0.00321 0.85984 D31 -1.12181 0.00000 0.00000 -0.00281 -0.00281 -1.12462 D32 1.11770 0.00000 0.00000 -0.00321 -0.00321 1.11449 D33 3.02330 0.00002 0.00000 -0.00297 -0.00298 3.02033 D34 1.02164 0.00001 0.00000 -0.00329 -0.00329 1.01835 D35 -3.02204 0.00001 0.00000 -0.00369 -0.00369 -3.02573 D36 -1.11643 0.00003 0.00000 -0.00345 -0.00345 -1.11989 D37 0.71312 0.00001 0.00000 0.00254 0.00254 0.71566 D38 -1.31024 0.00002 0.00000 0.00204 0.00204 -1.30820 D39 2.87371 0.00002 0.00000 0.00219 0.00219 2.87590 D40 -2.39793 0.00004 0.00000 0.00212 0.00212 -2.39581 D41 1.86190 0.00006 0.00000 0.00161 0.00162 1.86351 D42 -0.23734 0.00005 0.00000 0.00177 0.00177 -0.23557 D43 -1.22516 0.00001 0.00000 0.00427 0.00427 -1.22088 D44 3.03467 0.00002 0.00000 0.00377 0.00377 3.03844 D45 0.93543 0.00002 0.00000 0.00392 0.00392 0.93935 D46 -0.85307 0.00001 0.00000 0.00403 0.00403 -0.84904 D47 -3.00669 0.00002 0.00000 0.00394 0.00394 -3.00274 D48 1.16593 0.00002 0.00000 0.00437 0.00437 1.17029 D49 2.25754 -0.00002 0.00000 0.00446 0.00446 2.26200 D50 0.10393 -0.00002 0.00000 0.00438 0.00438 0.10830 D51 -2.00665 -0.00002 0.00000 0.00480 0.00480 -2.00185 D52 1.16883 0.00002 0.00000 0.00614 0.00614 1.17497 D53 -0.98479 0.00002 0.00000 0.00605 0.00605 -0.97873 D54 -3.09536 0.00002 0.00000 0.00648 0.00648 -3.08888 D55 1.03169 0.00000 0.00000 -0.00438 -0.00439 1.02731 D56 -3.01137 0.00001 0.00000 -0.00408 -0.00408 -3.01545 D57 -0.86928 0.00002 0.00000 -0.00421 -0.00421 -0.87349 D58 -1.13929 -0.00002 0.00000 -0.00459 -0.00458 -1.14387 D59 1.10084 -0.00001 0.00000 -0.00428 -0.00428 1.09656 D60 -3.04026 0.00000 0.00000 -0.00441 -0.00440 -3.04466 D61 3.03689 -0.00004 0.00000 -0.00608 -0.00608 3.03081 D62 -1.00617 -0.00004 0.00000 -0.00578 -0.00578 -1.01195 D63 1.13592 -0.00002 0.00000 -0.00591 -0.00591 1.13001 D64 0.12035 -0.00002 0.00000 -0.00691 -0.00692 0.11344 D65 2.30519 -0.00002 0.00000 -0.00720 -0.00720 2.29799 D66 -1.96676 -0.00002 0.00000 -0.00739 -0.00739 -1.97414 D67 -2.06316 -0.00002 0.00000 -0.00715 -0.00715 -2.07031 D68 0.12167 -0.00002 0.00000 -0.00743 -0.00743 0.11424 D69 2.13291 -0.00002 0.00000 -0.00762 -0.00762 2.12530 D70 2.21245 -0.00002 0.00000 -0.00732 -0.00732 2.20513 D71 -1.88589 -0.00002 0.00000 -0.00760 -0.00760 -1.89350 D72 0.12535 -0.00002 0.00000 -0.00779 -0.00779 0.11756 D73 0.01946 0.00000 0.00000 0.00304 0.00304 0.02250 D74 -1.52693 0.00000 0.00000 0.00226 0.00226 -1.52468 D75 1.70595 -0.00005 0.00000 0.00234 0.00234 1.70829 D76 1.54607 0.00002 0.00000 0.00187 0.00187 1.54794 D77 -0.00032 0.00002 0.00000 0.00108 0.00108 0.00076 D78 -3.05062 -0.00002 0.00000 0.00116 0.00116 -3.04946 D79 -1.68443 -0.00001 0.00000 0.00202 0.00202 -1.68241 D80 3.05237 -0.00001 0.00000 0.00123 0.00123 3.05360 D81 0.00207 -0.00006 0.00000 0.00131 0.00131 0.00338 D82 -1.85054 0.00008 0.00000 -0.00255 -0.00255 -1.85308 D83 1.28918 0.00004 0.00000 -0.00293 -0.00293 1.28625 D84 3.05386 0.00003 0.00000 -0.00100 -0.00100 3.05286 D85 -0.08961 -0.00001 0.00000 -0.00138 -0.00138 -0.09099 D86 -0.00648 0.00006 0.00000 -0.00112 -0.00112 -0.00760 D87 3.13323 0.00002 0.00000 -0.00150 -0.00150 3.13173 D88 1.85237 0.00006 0.00000 -0.00249 -0.00250 1.84987 D89 -1.28664 0.00005 0.00000 -0.00294 -0.00294 -1.28958 D90 0.00300 0.00004 0.00000 -0.00109 -0.00109 0.00191 D91 -3.13601 0.00003 0.00000 -0.00153 -0.00153 -3.13754 D92 -3.05509 0.00000 0.00000 -0.00102 -0.00102 -3.05611 D93 0.08909 -0.00001 0.00000 -0.00146 -0.00146 0.08763 D94 -0.00701 -0.00001 0.00000 0.00037 0.00037 -0.00664 D95 3.13253 0.00000 0.00000 0.00072 0.00072 3.13325 D96 0.00825 -0.00003 0.00000 0.00042 0.00042 0.00867 D97 -3.13186 0.00000 0.00000 0.00072 0.00072 -3.13113 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.015387 0.001800 NO RMS Displacement 0.003575 0.001200 NO Predicted change in Energy=-1.267034D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.728586 -0.801529 -0.609966 2 6 0 1.546134 -1.318332 0.031247 3 6 0 1.575921 1.361635 -0.040007 4 6 0 2.689414 0.775169 -0.744799 5 1 0 3.639029 -1.005940 0.018793 6 1 0 2.894624 -1.250879 -1.621691 7 1 0 3.667438 1.109753 -0.300709 8 1 0 2.688299 1.061714 -1.828301 9 6 0 1.119593 -0.731482 1.276581 10 1 0 0.078110 -1.037796 1.549391 11 1 0 1.800601 -1.036529 2.118528 12 6 0 1.223029 0.852156 1.259864 13 1 0 0.264586 1.286160 1.640330 14 1 0 2.032090 1.080705 2.007720 15 1 0 0.996578 2.163959 -0.510184 16 1 0 0.965253 -2.111753 -0.451394 17 6 0 -0.661531 -0.657835 -1.337284 18 1 0 -1.075037 -1.345329 -0.599998 19 6 0 -0.652355 0.701370 -1.342505 20 1 0 -1.056048 1.399772 -0.610049 21 6 0 -0.075567 1.149592 -2.643942 22 6 0 -0.086755 -1.124300 -2.632748 23 8 0 0.251148 0.007537 -3.403431 24 8 0 0.158588 2.231807 -3.153298 25 8 0 0.139037 -2.213287 -3.130971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440983 0.000000 3 C 2.516498 2.681079 0.000000 4 C 1.582937 2.508402 1.442408 0.000000 5 H 1.125180 2.116118 3.140904 2.158052 0.000000 6 H 1.119407 2.134286 3.326549 2.217187 1.818054 7 H 2.151762 3.241253 2.122699 1.125030 2.139870 8 H 2.226575 3.229098 2.127283 1.120752 2.931012 9 C 2.480489 1.441245 2.514513 2.969901 2.829297 10 H 3.426903 2.130388 3.244517 3.920339 3.876066 11 H 2.891550 2.121534 3.234338 3.502981 2.790993 12 C 2.915070 2.514938 1.440057 2.484931 3.290871 13 H 3.936187 3.318869 2.132798 3.439439 4.389757 14 H 3.298514 3.146105 2.116647 2.846364 3.300329 15 H 3.435684 3.566722 1.095641 2.202153 4.160603 16 H 2.202538 1.095391 3.550574 3.375372 2.931378 17 C 3.470235 2.680097 3.281369 3.692339 4.522714 18 H 3.842312 2.696245 3.829990 4.323028 4.766604 19 C 3.771747 3.286296 2.664145 3.395602 4.814978 20 H 4.378262 3.817159 2.693263 3.799575 5.312875 21 C 3.975827 3.984619 3.090769 3.375212 5.053186 22 C 3.481662 3.130630 3.958115 3.857388 4.574511 23 O 3.820436 3.902810 3.860211 3.688187 4.921025 24 O 4.719592 4.966900 3.529677 3.785201 5.714773 25 O 3.879986 3.574981 4.939511 4.596641 4.860931 6 7 8 9 10 6 H 0.000000 7 H 2.813328 0.000000 8 H 2.330953 1.815091 0.000000 9 C 3.438094 3.517031 3.913653 0.000000 10 H 4.246635 4.573632 4.757082 1.119348 0.000000 11 H 3.902828 3.734208 4.557202 1.125034 1.814082 12 C 3.939586 2.911508 3.424572 1.587100 2.228584 13 H 4.898412 3.921498 4.237471 2.221312 2.333199 14 H 4.399190 2.829143 3.891790 2.156673 2.918245 15 H 4.061913 2.879014 2.411285 3.404591 3.916206 16 H 2.415196 4.207447 3.864667 2.216949 2.437938 17 C 3.616466 4.789449 3.797276 3.163877 3.004052 18 H 4.100120 5.348651 4.633064 2.952077 2.458495 19 C 4.058359 4.462367 3.394969 3.471667 3.452729 20 H 4.863864 4.742480 3.952032 3.582601 3.448367 21 C 3.953389 4.416153 2.883045 4.509694 4.732052 22 C 3.150695 4.952107 3.623081 4.110041 4.186281 23 O 3.427269 4.744766 3.087399 4.816934 5.064889 24 O 4.686236 4.659217 3.086126 5.415574 5.728181 25 O 3.285943 5.612717 4.349865 4.752237 4.826104 11 12 13 14 15 11 H 0.000000 12 C 2.153608 0.000000 13 H 2.825403 1.118806 0.000000 14 H 2.132732 1.125213 1.816936 0.000000 15 H 4.218969 2.214763 2.435375 2.930114 0.000000 16 H 2.908334 3.432143 4.051179 4.168593 4.276230 17 C 4.260063 3.546380 3.674642 4.633268 3.375787 18 H 3.969262 3.683631 3.706534 4.726529 4.076120 19 C 4.584325 3.211249 3.174912 4.309774 2.356035 20 H 4.641243 2.998441 2.611740 4.060925 2.192539 21 C 5.565990 4.124865 4.299923 5.107340 2.594486 22 C 5.113163 4.557887 4.918633 5.557472 4.060977 23 O 5.829486 4.837794 5.203324 5.796896 3.684657 24 O 6.416415 4.744730 4.887162 5.609916 2.773605 25 O 5.630524 5.463645 5.918379 6.390633 5.173411 16 17 18 19 20 16 H 0.000000 17 C 2.354804 0.000000 18 H 2.184553 1.089599 0.000000 19 C 3.365174 1.359246 2.217872 0.000000 20 H 4.054829 2.217715 2.745185 1.089599 0.000000 21 C 4.065334 2.305970 3.376577 1.492422 2.271707 22 C 2.615357 1.492040 2.271041 2.306014 3.376652 23 O 3.703493 2.354711 3.383526 2.354811 3.383794 24 O 5.178562 3.510061 4.564764 2.505760 2.938662 25 O 2.805901 2.505525 2.938222 3.510005 4.564808 21 22 23 24 25 21 C 0.000000 22 C 2.273946 0.000000 23 O 1.409913 1.410385 0.000000 24 O 1.218795 3.405087 2.240203 0.000000 25 O 3.404733 1.218648 2.240282 4.445193 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405882 0.811721 1.444697 2 6 0 1.443690 1.338335 0.103921 3 6 0 1.397956 -1.342067 0.143198 4 6 0 1.270477 -0.765347 1.459133 5 1 0 2.377476 1.013888 1.974945 6 1 0 0.577197 1.255306 2.052632 7 1 0 2.108654 -1.103424 2.129101 8 1 0 0.303525 -1.057019 1.944947 9 6 0 2.363527 0.759857 -0.842890 10 1 0 2.136527 1.073430 -1.893167 11 1 0 3.421676 1.064984 -0.612849 12 6 0 2.397890 -0.824410 -0.754538 13 1 0 2.305652 -1.251100 -1.784661 14 1 0 3.430732 -1.054045 -0.371643 15 1 0 0.718270 -2.143276 -0.167476 16 1 0 0.749560 2.132775 -0.190917 17 6 0 -0.772679 0.684025 -1.253468 18 1 0 -0.302442 1.377370 -1.950158 19 6 0 -0.770960 -0.675220 -1.252790 20 1 0 -0.298324 -1.367812 -1.948604 21 6 0 -1.671363 -1.132913 -0.154102 22 6 0 -1.670166 1.141033 -0.152630 23 8 0 -2.203590 0.003632 0.488435 24 8 0 -2.018474 -2.218858 0.276826 25 8 0 -2.014690 2.226331 0.281573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1518196 0.7189268 0.5899059 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3073261247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001572 -0.000201 0.001071 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.695639536877E-02 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015465 0.000028229 0.000024992 2 6 -0.000172128 -0.000006066 -0.000040999 3 6 0.000081262 0.000077479 0.000064194 4 6 -0.000042052 -0.000008529 -0.000019833 5 1 0.000039627 -0.000018177 -0.000061148 6 1 -0.000018761 0.000064723 0.000034403 7 1 -0.000029900 -0.000050704 0.000100571 8 1 0.000002178 0.000083929 -0.000063269 9 6 0.000013859 -0.000008128 -0.000022366 10 1 0.000007234 -0.000004530 0.000024165 11 1 0.000015240 -0.000003435 -0.000012109 12 6 0.000010070 0.000051487 0.000004938 13 1 -0.000010469 -0.000001042 -0.000021525 14 1 -0.000017536 0.000007973 0.000016500 15 1 -0.000057219 -0.000113018 -0.000137239 16 1 0.000088634 -0.000081307 0.000018904 17 6 0.000163416 0.000107360 0.000032952 18 1 -0.000020782 0.000009537 -0.000008622 19 6 -0.000076669 -0.000053513 0.000027422 20 1 0.000026254 -0.000006426 0.000014226 21 6 0.000062920 0.000058200 0.000024641 22 6 -0.000113514 -0.000011502 -0.000025840 23 8 0.000036371 0.000009727 0.000016205 24 8 0.000033980 -0.000072225 0.000040369 25 8 -0.000037478 -0.000060042 -0.000031533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172128 RMS 0.000055514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110302 RMS 0.000031163 Search for a saddle point. Step number 100 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 90 91 92 93 94 95 96 97 98 99 100 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00580 0.00061 0.00176 0.00211 0.00429 Eigenvalues --- 0.00868 0.01050 0.01483 0.01922 0.02092 Eigenvalues --- 0.02361 0.02642 0.03088 0.03181 0.03407 Eigenvalues --- 0.03668 0.03731 0.03844 0.04043 0.04478 Eigenvalues --- 0.04555 0.04895 0.05040 0.05414 0.05674 Eigenvalues --- 0.06096 0.06387 0.06567 0.06902 0.07166 Eigenvalues --- 0.07534 0.07793 0.08512 0.09286 0.09956 Eigenvalues --- 0.11091 0.12582 0.12980 0.14543 0.16759 Eigenvalues --- 0.17347 0.18957 0.22504 0.26398 0.28749 Eigenvalues --- 0.31062 0.31636 0.31764 0.31964 0.33017 Eigenvalues --- 0.33649 0.34177 0.34938 0.35276 0.35394 Eigenvalues --- 0.35846 0.36963 0.37763 0.38781 0.39331 Eigenvalues --- 0.42317 0.46506 0.46758 0.47889 0.56992 Eigenvalues --- 0.60239 0.72123 1.18840 1.20291 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D40 D51 1 -0.56381 -0.37616 -0.23253 -0.21701 0.21439 D49 D42 A18 D50 A12 1 0.20721 -0.19882 0.18987 0.17650 0.12057 RFO step: Lambda0=3.383870873D-09 Lambda=-4.00258312D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00581770 RMS(Int)= 0.00001941 Iteration 2 RMS(Cart)= 0.00002355 RMS(Int)= 0.00000530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72306 0.00007 0.00000 0.00005 0.00005 2.72311 R2 2.99132 -0.00001 0.00000 -0.00004 -0.00004 2.99127 R3 2.12628 0.00000 0.00000 -0.00003 -0.00003 2.12625 R4 2.11537 -0.00006 0.00000 0.00018 0.00018 2.11556 R5 2.72356 0.00000 0.00000 -0.00014 -0.00014 2.72342 R6 2.06999 0.00000 0.00000 0.00007 0.00007 2.07006 R7 5.06465 0.00001 0.00000 -0.00321 -0.00321 5.06144 R8 2.72576 -0.00009 0.00000 -0.00007 -0.00007 2.72569 R9 2.72131 -0.00001 0.00000 0.00021 0.00021 2.72152 R10 2.07046 0.00001 0.00000 -0.00003 -0.00003 2.07043 R11 5.03450 -0.00011 0.00000 -0.00024 -0.00024 5.03426 R12 2.12600 0.00000 0.00000 0.00006 0.00006 2.12606 R13 2.11791 0.00008 0.00000 -0.00026 -0.00026 2.11765 R14 2.11526 0.00000 0.00000 0.00000 0.00000 2.11526 R15 2.12601 0.00000 0.00000 0.00001 0.00001 2.12601 R16 2.99918 0.00004 0.00000 -0.00023 -0.00023 2.99895 R17 2.11424 0.00000 0.00000 0.00007 0.00007 2.11431 R18 2.12634 0.00000 0.00000 0.00003 0.00003 2.12637 R19 2.05904 0.00000 0.00000 -0.00002 -0.00002 2.05902 R20 2.56860 -0.00006 0.00000 0.00005 0.00005 2.56865 R21 2.81955 0.00000 0.00000 0.00001 0.00001 2.81956 R22 2.05904 0.00000 0.00000 -0.00001 -0.00001 2.05904 R23 2.82027 -0.00001 0.00000 -0.00004 -0.00004 2.82023 R24 2.66435 0.00001 0.00000 -0.00001 -0.00001 2.66434 R25 2.30319 -0.00007 0.00000 0.00003 0.00003 2.30322 R26 2.66524 0.00000 0.00000 0.00004 0.00004 2.66528 R27 2.30291 0.00006 0.00000 0.00001 0.00001 2.30292 A1 1.95501 0.00000 0.00000 0.00067 0.00064 1.95565 A2 1.92854 0.00003 0.00000 0.00034 0.00034 1.92889 A3 1.96051 0.00002 0.00000 -0.00110 -0.00109 1.95943 A4 1.82201 -0.00001 0.00000 -0.00018 -0.00017 1.82183 A5 1.90342 -0.00002 0.00000 0.00057 0.00058 1.90400 A6 1.88821 -0.00001 0.00000 -0.00025 -0.00025 1.88795 A7 2.07295 -0.00003 0.00000 0.00071 0.00071 2.07366 A8 2.09309 0.00001 0.00000 -0.00053 -0.00053 2.09256 A9 1.93942 -0.00002 0.00000 -0.00379 -0.00379 1.93563 A10 2.11613 0.00003 0.00000 -0.00015 -0.00015 2.11599 A11 1.66803 0.00001 0.00000 0.00254 0.00254 1.67057 A12 1.06638 0.00004 0.00000 0.00131 0.00132 1.06769 A13 2.07874 0.00002 0.00000 -0.00039 -0.00040 2.07834 A14 2.09007 -0.00004 0.00000 0.00056 0.00056 2.09063 A15 1.88180 0.00000 0.00000 0.00366 0.00366 1.88546 A16 2.11397 0.00002 0.00000 -0.00012 -0.00012 2.11385 A17 1.72001 -0.00001 0.00000 -0.00175 -0.00175 1.71827 A18 1.08085 -0.00003 0.00000 -0.00013 -0.00013 1.08072 A19 1.96326 0.00002 0.00000 0.00026 0.00023 1.96350 A20 1.81429 -0.00001 0.00000 0.00053 0.00054 1.81483 A21 1.91456 0.00002 0.00000 -0.00090 -0.00089 1.91367 A22 1.93617 -0.00002 0.00000 -0.00068 -0.00067 1.93550 A23 1.94729 -0.00003 0.00000 0.00076 0.00077 1.94805 A24 1.88225 0.00003 0.00000 -0.00002 -0.00003 1.88222 A25 1.95469 -0.00001 0.00000 -0.00001 0.00000 1.95469 A26 1.93595 0.00001 0.00000 -0.00024 -0.00024 1.93572 A27 1.95833 0.00001 0.00000 0.00021 0.00018 1.95851 A28 1.88244 0.00000 0.00000 0.00012 0.00012 1.88255 A29 1.91374 0.00000 0.00000 -0.00050 -0.00049 1.91325 A30 1.81212 0.00000 0.00000 0.00045 0.00045 1.81257 A31 1.95897 -0.00001 0.00000 0.00046 0.00044 1.95941 A32 1.96021 0.00001 0.00000 -0.00036 -0.00036 1.95986 A33 1.93037 -0.00001 0.00000 -0.00009 -0.00008 1.93028 A34 1.90462 0.00000 0.00000 0.00035 0.00036 1.90498 A35 1.81577 0.00001 0.00000 -0.00004 -0.00004 1.81574 A36 1.88721 0.00000 0.00000 -0.00032 -0.00032 1.88688 A37 1.38125 0.00004 0.00000 -0.00160 -0.00160 1.37966 A38 1.81609 -0.00004 0.00000 0.00329 0.00329 1.81937 A39 1.61980 0.00002 0.00000 -0.00234 -0.00234 1.61746 A40 2.26023 -0.00001 0.00000 -0.00010 -0.00010 2.26014 A41 2.13701 -0.00003 0.00000 0.00026 0.00026 2.13727 A42 1.88251 0.00003 0.00000 -0.00010 -0.00010 1.88241 A43 1.82512 0.00006 0.00000 -0.00313 -0.00313 1.82200 A44 1.39223 -0.00004 0.00000 0.00186 0.00186 1.39408 A45 1.59946 -0.00006 0.00000 0.00250 0.00250 1.60196 A46 2.25993 0.00001 0.00000 0.00019 0.00019 2.26012 A47 1.88208 -0.00001 0.00000 0.00008 0.00008 1.88216 A48 2.13754 0.00000 0.00000 -0.00039 -0.00039 2.13715 A49 1.89233 0.00001 0.00000 -0.00002 -0.00002 1.89232 A50 2.35373 0.00001 0.00000 -0.00005 -0.00005 2.35368 A51 2.03712 -0.00002 0.00000 0.00007 0.00007 2.03719 A52 1.89214 -0.00002 0.00000 0.00005 0.00004 1.89219 A53 2.35423 -0.00001 0.00000 0.00009 0.00009 2.35432 A54 2.03681 0.00003 0.00000 -0.00014 -0.00014 2.03667 A55 1.87567 -0.00001 0.00000 -0.00002 -0.00002 1.87565 D1 -0.87690 0.00001 0.00000 0.00745 0.00745 -0.86945 D2 2.21700 0.00003 0.00000 0.00811 0.00811 2.22510 D3 1.03109 -0.00001 0.00000 0.00843 0.00843 1.03952 D4 1.14659 0.00002 0.00000 0.00785 0.00785 1.15444 D5 -2.04270 0.00003 0.00000 0.00851 0.00851 -2.03419 D6 3.05458 -0.00001 0.00000 0.00883 0.00883 3.06341 D7 -3.02624 0.00003 0.00000 0.00702 0.00702 -3.01922 D8 0.06765 0.00005 0.00000 0.00768 0.00768 0.07534 D9 -1.11825 0.00000 0.00000 0.00800 0.00800 -1.11025 D10 0.13823 0.00000 0.00000 -0.01362 -0.01362 0.12461 D11 2.23411 -0.00003 0.00000 -0.01397 -0.01397 2.22014 D12 -2.04008 0.00001 0.00000 -0.01412 -0.01412 -2.05419 D13 -1.94890 -0.00003 0.00000 -0.01427 -0.01427 -1.96317 D14 0.14698 -0.00005 0.00000 -0.01461 -0.01461 0.13237 D15 2.15597 -0.00001 0.00000 -0.01476 -0.01476 2.14121 D16 2.31948 0.00000 0.00000 -0.01414 -0.01414 2.30533 D17 -1.86783 -0.00002 0.00000 -0.01449 -0.01449 -1.88232 D18 0.14117 0.00002 0.00000 -0.01464 -0.01464 0.12653 D19 2.90358 -0.00001 0.00000 0.00503 0.00503 2.90860 D20 -1.27542 -0.00001 0.00000 0.00501 0.00501 -1.27041 D21 0.74252 -0.00001 0.00000 0.00554 0.00554 0.74805 D22 -0.18967 -0.00002 0.00000 0.00437 0.00437 -0.18530 D23 1.91452 -0.00003 0.00000 0.00435 0.00435 1.91887 D24 -2.35073 -0.00002 0.00000 0.00488 0.00488 -2.34585 D25 0.84734 0.00003 0.00000 0.00762 0.00762 0.85496 D26 2.95153 0.00002 0.00000 0.00760 0.00760 2.95913 D27 -1.31372 0.00003 0.00000 0.00813 0.00813 -1.30559 D28 2.99807 0.00003 0.00000 0.00009 0.00010 2.99817 D29 -1.04600 0.00003 0.00000 -0.00043 -0.00043 -1.04643 D30 0.85984 0.00007 0.00000 -0.00074 -0.00074 0.85910 D31 -1.12462 -0.00001 0.00000 0.00082 0.00081 -1.12381 D32 1.11449 -0.00001 0.00000 0.00030 0.00029 1.11478 D33 3.02033 0.00003 0.00000 -0.00001 -0.00002 3.02031 D34 1.01835 0.00001 0.00000 -0.00118 -0.00117 1.01718 D35 -3.02573 0.00001 0.00000 -0.00170 -0.00170 -3.02742 D36 -1.11989 0.00004 0.00000 -0.00200 -0.00200 -1.12189 D37 0.71566 0.00001 0.00000 0.00829 0.00829 0.72396 D38 -1.30820 0.00003 0.00000 0.00790 0.00790 -1.30030 D39 2.87590 0.00003 0.00000 0.00788 0.00788 2.88378 D40 -2.39581 0.00005 0.00000 0.00642 0.00642 -2.38938 D41 1.86351 0.00007 0.00000 0.00603 0.00603 1.86955 D42 -0.23557 0.00006 0.00000 0.00601 0.00601 -0.22956 D43 -1.22088 0.00001 0.00000 0.00811 0.00811 -1.21277 D44 3.03844 0.00003 0.00000 0.00772 0.00772 3.04616 D45 0.93935 0.00003 0.00000 0.00770 0.00770 0.94705 D46 -0.84904 0.00000 0.00000 0.00464 0.00465 -0.84439 D47 -3.00274 0.00001 0.00000 0.00410 0.00411 -2.99864 D48 1.17029 0.00001 0.00000 0.00482 0.00482 1.17512 D49 2.26200 -0.00003 0.00000 0.00655 0.00656 2.26856 D50 0.10830 -0.00003 0.00000 0.00601 0.00601 0.11432 D51 -2.00185 -0.00003 0.00000 0.00673 0.00673 -1.99512 D52 1.17497 0.00001 0.00000 0.00774 0.00774 1.18271 D53 -0.97873 0.00001 0.00000 0.00720 0.00720 -0.97153 D54 -3.08888 0.00001 0.00000 0.00792 0.00792 -3.08097 D55 1.02731 0.00001 0.00000 0.00041 0.00041 1.02771 D56 -3.01545 0.00002 0.00000 0.00103 0.00103 -3.01442 D57 -0.87349 0.00003 0.00000 0.00000 -0.00001 -0.87349 D58 -1.14387 -0.00001 0.00000 0.00024 0.00024 -1.14362 D59 1.09656 -0.00001 0.00000 0.00086 0.00086 1.09743 D60 -3.04466 0.00001 0.00000 -0.00018 -0.00017 -3.04483 D61 3.03081 -0.00004 0.00000 -0.00057 -0.00057 3.03024 D62 -1.01195 -0.00004 0.00000 0.00005 0.00005 -1.01190 D63 1.13001 -0.00002 0.00000 -0.00098 -0.00098 1.12903 D64 0.11344 -0.00003 0.00000 -0.01076 -0.01076 0.10267 D65 2.29799 -0.00003 0.00000 -0.01064 -0.01064 2.28735 D66 -1.97414 -0.00002 0.00000 -0.01087 -0.01087 -1.98501 D67 -2.07031 -0.00002 0.00000 -0.01052 -0.01052 -2.08083 D68 0.11424 -0.00002 0.00000 -0.01040 -0.01040 0.10384 D69 2.12530 -0.00002 0.00000 -0.01063 -0.01063 2.11466 D70 2.20513 -0.00002 0.00000 -0.01067 -0.01067 2.19446 D71 -1.89350 -0.00002 0.00000 -0.01055 -0.01055 -1.90405 D72 0.11756 -0.00002 0.00000 -0.01078 -0.01078 0.10678 D73 0.02250 0.00000 0.00000 -0.00111 -0.00111 0.02139 D74 -1.52468 0.00000 0.00000 -0.00105 -0.00105 -1.52572 D75 1.70829 -0.00004 0.00000 0.00053 0.00053 1.70882 D76 1.54794 0.00002 0.00000 -0.00055 -0.00056 1.54738 D77 0.00076 0.00002 0.00000 -0.00049 -0.00049 0.00027 D78 -3.04946 -0.00002 0.00000 0.00109 0.00109 -3.04837 D79 -1.68241 -0.00002 0.00000 0.00029 0.00029 -1.68212 D80 3.05360 -0.00002 0.00000 0.00036 0.00036 3.05395 D81 0.00338 -0.00007 0.00000 0.00194 0.00194 0.00532 D82 -1.85308 0.00009 0.00000 -0.00455 -0.00455 -1.85763 D83 1.28625 0.00006 0.00000 -0.00536 -0.00536 1.28089 D84 3.05286 0.00003 0.00000 -0.00114 -0.00114 3.05172 D85 -0.09099 -0.00001 0.00000 -0.00195 -0.00195 -0.09294 D86 -0.00760 0.00007 0.00000 -0.00189 -0.00189 -0.00950 D87 3.13173 0.00003 0.00000 -0.00270 -0.00270 3.12903 D88 1.84987 0.00009 0.00000 -0.00381 -0.00381 1.84606 D89 -1.28958 0.00007 0.00000 -0.00455 -0.00455 -1.29413 D90 0.00191 0.00005 0.00000 -0.00137 -0.00137 0.00054 D91 -3.13754 0.00003 0.00000 -0.00211 -0.00211 -3.13965 D92 -3.05611 0.00000 0.00000 0.00004 0.00004 -3.05607 D93 0.08763 -0.00001 0.00000 -0.00070 -0.00070 0.08693 D94 -0.00664 -0.00001 0.00000 0.00016 0.00016 -0.00648 D95 3.13325 0.00001 0.00000 0.00075 0.00075 3.13400 D96 0.00867 -0.00003 0.00000 0.00100 0.00100 0.00967 D97 -3.13113 0.00000 0.00000 0.00164 0.00164 -3.12949 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.024593 0.001800 NO RMS Displacement 0.005817 0.001200 NO Predicted change in Energy=-2.009404D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.725271 -0.802801 -0.614877 2 6 0 1.545176 -1.318895 0.031284 3 6 0 1.575803 1.361006 -0.040272 4 6 0 2.692110 0.774756 -0.740705 5 1 0 3.639394 -1.014509 0.006053 6 1 0 2.882037 -1.247876 -1.630072 7 1 0 3.667834 1.104156 -0.287695 8 1 0 2.699942 1.066655 -1.822606 9 6 0 1.123205 -0.732193 1.278156 10 1 0 0.084587 -1.042540 1.557253 11 1 0 1.810379 -1.033366 2.116487 12 6 0 1.219019 0.851771 1.258754 13 1 0 0.256787 1.282246 1.633733 14 1 0 2.023219 1.085713 2.010200 15 1 0 0.998372 2.163888 -0.511813 16 1 0 0.962669 -2.112634 -0.448954 17 6 0 -0.660449 -0.655359 -1.335741 18 1 0 -1.073402 -1.341577 -0.596977 19 6 0 -0.652593 0.703867 -1.343886 20 1 0 -1.057346 1.403608 -0.613300 21 6 0 -0.077526 1.149954 -2.646791 22 6 0 -0.083948 -1.123918 -2.629689 23 8 0 0.251257 0.006631 -3.403469 24 8 0 0.153364 2.231394 -3.159309 25 8 0 0.145600 -2.213640 -3.124589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441007 0.000000 3 C 2.516645 2.681031 0.000000 4 C 1.582914 2.508944 1.442372 0.000000 5 H 1.125165 2.116374 3.147002 2.157884 0.000000 6 H 1.119504 2.133623 3.322646 2.217676 1.817954 7 H 2.152198 3.237067 2.122213 1.125061 2.139121 8 H 2.225784 3.234384 2.127685 1.120614 2.925373 9 C 2.480962 1.441169 2.514872 2.967855 2.833576 10 H 3.427657 2.130322 3.248514 3.922034 3.878616 11 H 2.889729 2.121304 3.231045 3.494324 2.792773 12 C 2.918371 2.514925 1.440168 2.484706 3.303100 13 H 3.936633 3.315678 2.132675 3.438939 4.400733 14 H 3.309137 3.150678 2.116697 2.848085 3.322583 15 H 3.434245 3.567033 1.095626 2.202459 4.164779 16 H 2.202262 1.095429 3.550934 3.378329 2.928783 17 C 3.464748 2.678398 3.277924 3.693094 4.518633 18 H 3.836732 2.692986 3.825200 4.321875 4.762464 19 C 3.769809 3.288289 2.664017 3.399395 4.816254 20 H 4.379090 3.821077 2.695115 3.803959 5.318858 21 C 3.974619 3.987539 3.093861 3.383019 5.053512 22 C 3.471929 3.126154 3.954073 3.857424 4.563155 23 O 3.814730 3.902406 3.860031 3.692978 4.913964 24 O 4.721777 4.972080 3.536848 3.796929 5.719074 25 O 3.865724 3.566359 4.933212 4.593270 4.842049 6 7 8 9 10 6 H 0.000000 7 H 2.819842 0.000000 8 H 2.329653 1.814986 0.000000 9 C 3.437617 3.507022 3.916208 0.000000 10 H 4.245814 4.566377 4.765735 1.119347 0.000000 11 H 3.902713 3.714731 4.551688 1.125039 1.814163 12 C 3.939475 2.907215 3.425505 1.586977 2.228105 13 H 4.893453 3.919037 4.238132 2.221504 2.332409 14 H 4.408491 2.825849 3.892136 2.156547 2.914262 15 H 4.054483 2.880849 2.411936 3.406884 3.923929 16 H 2.413881 4.206146 3.874651 2.216822 2.437415 17 C 3.603736 4.788353 3.807177 3.165404 3.012374 18 H 4.089201 5.343836 4.641107 2.951704 2.463953 19 C 4.047816 4.465631 3.405918 3.477187 3.465541 20 H 4.856226 4.745842 3.961460 3.590829 3.463950 21 C 3.942375 4.426642 2.898370 4.515468 4.744186 22 C 3.132358 4.952284 3.633186 4.108761 4.191122 23 O 3.411705 4.752432 3.101425 4.819104 5.073194 24 O 4.678626 4.676359 3.102974 5.423517 5.741893 25 O 3.264103 5.609089 4.356622 4.747059 4.826473 11 12 13 14 15 11 H 0.000000 12 C 2.153869 0.000000 13 H 2.829975 1.118843 0.000000 14 H 2.132391 1.125228 1.816765 0.000000 15 H 4.217789 2.214779 2.435284 2.928024 0.000000 16 H 2.909454 3.430696 4.044881 4.171526 4.277133 17 C 4.262131 3.540514 3.662432 4.629117 3.373232 18 H 3.971659 3.675555 3.691871 4.719976 4.072810 19 C 4.588942 3.209134 3.166655 4.307629 2.355778 20 H 4.649131 2.998490 2.605922 4.058779 2.194152 21 C 5.569551 4.125921 4.295597 5.109288 2.596873 22 C 5.111053 4.552038 4.907391 5.554385 4.057891 23 O 5.829440 4.836026 5.196213 5.797592 3.684238 24 O 6.421712 4.749554 4.887211 5.615404 2.779897 25 O 5.624360 5.455517 5.905524 6.385707 5.168807 16 17 18 19 20 16 H 0.000000 17 C 2.354688 0.000000 18 H 2.182206 1.089586 0.000000 19 C 3.367886 1.359273 2.217836 0.000000 20 H 4.058501 2.217835 2.745280 1.089595 0.000000 21 C 4.069027 2.306037 3.376572 1.492400 2.271448 22 C 2.613154 1.492046 2.271191 2.305959 3.376643 23 O 3.704936 2.354769 3.383605 2.354775 3.383641 24 O 5.183781 3.510133 4.564715 2.505727 2.938233 25 O 2.799434 2.505580 2.938585 3.509967 4.564881 21 22 23 24 25 21 C 0.000000 22 C 2.273946 0.000000 23 O 1.409910 1.410404 0.000000 24 O 1.218810 3.405134 2.240261 0.000000 25 O 3.404680 1.218652 2.240210 4.445177 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401665 0.812988 1.442214 2 6 0 1.446776 1.335281 0.099948 3 6 0 1.393984 -1.344815 0.147096 4 6 0 1.272793 -0.764547 1.462025 5 1 0 2.368308 1.021217 1.979092 6 1 0 0.566694 1.256133 2.041993 7 1 0 2.116784 -1.097903 2.127091 8 1 0 0.310371 -1.057761 1.955528 9 6 0 2.368796 0.752008 -0.841667 10 1 0 2.149869 1.067469 -1.893092 11 1 0 3.427233 1.051003 -0.604970 12 6 0 2.393068 -0.832402 -0.754762 13 1 0 2.293411 -1.257994 -1.784689 14 1 0 3.426181 -1.069158 -0.376921 15 1 0 0.711903 -2.145586 -0.159382 16 1 0 0.756274 2.131127 -0.199718 17 6 0 -0.768646 0.680298 -1.255308 18 1 0 -0.294774 1.369287 -1.953834 19 6 0 -0.773760 -0.678959 -1.250941 20 1 0 -0.304905 -1.375960 -1.944902 21 6 0 -1.677810 -1.129235 -0.152213 22 6 0 -1.663120 1.144662 -0.155089 23 8 0 -2.203759 0.011664 0.487768 24 8 0 -2.032247 -2.212334 0.279953 25 8 0 -2.000222 2.232727 0.278027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1517785 0.7190983 0.5899923 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3140370859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001201 0.000123 0.001609 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.695920995753E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028205 0.000037955 0.000027393 2 6 -0.000228284 0.000023066 -0.000101377 3 6 0.000106312 0.000099770 0.000101197 4 6 -0.000054990 -0.000005130 -0.000043043 5 1 0.000035933 -0.000016769 -0.000056532 6 1 0.000007281 0.000077490 0.000035925 7 1 -0.000032814 -0.000060226 0.000111958 8 1 -0.000015492 0.000106652 -0.000095930 9 6 -0.000011243 0.000004849 -0.000006698 10 1 0.000008076 -0.000001013 0.000031355 11 1 0.000017172 -0.000005263 -0.000013137 12 6 -0.000002255 0.000045758 0.000013239 13 1 -0.000009621 0.000003514 -0.000024325 14 1 -0.000017324 0.000001866 0.000017970 15 1 -0.000066352 -0.000150693 -0.000176885 16 1 0.000105329 -0.000111771 0.000043985 17 6 0.000269791 0.000070598 0.000057607 18 1 -0.000044952 0.000008222 -0.000017438 19 6 -0.000107190 -0.000017688 0.000020336 20 1 0.000040148 -0.000018292 0.000038050 21 6 0.000092824 0.000077498 0.000026935 22 6 -0.000150303 0.000017223 -0.000043688 23 8 0.000041963 0.000010502 0.000033812 24 8 0.000049156 -0.000107841 0.000063759 25 8 -0.000061370 -0.000090279 -0.000044469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269791 RMS 0.000074476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165343 RMS 0.000042599 Search for a saddle point. Step number 101 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 90 91 92 93 94 95 96 97 98 99 100 101 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00581 0.00042 0.00178 0.00234 0.00423 Eigenvalues --- 0.00867 0.01050 0.01482 0.01922 0.02093 Eigenvalues --- 0.02354 0.02634 0.03088 0.03179 0.03406 Eigenvalues --- 0.03668 0.03731 0.03844 0.04043 0.04478 Eigenvalues --- 0.04555 0.04888 0.05040 0.05412 0.05675 Eigenvalues --- 0.06096 0.06386 0.06565 0.06901 0.07157 Eigenvalues --- 0.07534 0.07787 0.08511 0.09285 0.09957 Eigenvalues --- 0.11089 0.12583 0.12982 0.14551 0.16747 Eigenvalues --- 0.17331 0.18878 0.22482 0.26401 0.28752 Eigenvalues --- 0.31063 0.31637 0.31764 0.31964 0.33016 Eigenvalues --- 0.33649 0.34173 0.34938 0.35277 0.35394 Eigenvalues --- 0.35845 0.36936 0.37762 0.38782 0.39329 Eigenvalues --- 0.42321 0.46514 0.46763 0.47876 0.56999 Eigenvalues --- 0.60245 0.72127 1.18824 1.20290 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 D40 1 -0.56461 -0.37590 -0.23186 0.22191 -0.21548 D49 D42 A18 D50 A12 1 0.21397 -0.19774 0.19053 0.18346 0.12010 RFO step: Lambda0=5.543298209D-08 Lambda=-3.82786218D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00585574 RMS(Int)= 0.00002054 Iteration 2 RMS(Cart)= 0.00002456 RMS(Int)= 0.00000591 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72311 0.00011 0.00000 0.00011 0.00010 2.72321 R2 2.99127 -0.00001 0.00000 0.00017 0.00017 2.99145 R3 2.12625 0.00000 0.00000 -0.00003 -0.00003 2.12622 R4 2.11556 -0.00006 0.00000 0.00016 0.00016 2.11572 R5 2.72342 0.00003 0.00000 -0.00023 -0.00023 2.72319 R6 2.07006 0.00001 0.00000 0.00003 0.00003 2.07009 R7 5.06144 -0.00001 0.00000 -0.00155 -0.00155 5.05989 R8 2.72569 -0.00011 0.00000 -0.00027 -0.00027 2.72542 R9 2.72152 0.00000 0.00000 0.00002 0.00002 2.72155 R10 2.07043 0.00000 0.00000 0.00008 0.00008 2.07051 R11 5.03426 -0.00017 0.00000 0.00204 0.00203 5.03630 R12 2.12606 0.00000 0.00000 0.00001 0.00001 2.12606 R13 2.11765 0.00012 0.00000 -0.00006 -0.00006 2.11759 R14 2.11526 0.00000 0.00000 -0.00009 -0.00009 2.11517 R15 2.12601 0.00000 0.00000 0.00002 0.00002 2.12604 R16 2.99895 0.00003 0.00000 0.00027 0.00027 2.99922 R17 2.11431 0.00000 0.00000 0.00011 0.00011 2.11442 R18 2.12637 0.00000 0.00000 -0.00004 -0.00004 2.12633 R19 2.05902 0.00000 0.00000 0.00000 0.00000 2.05902 R20 2.56865 -0.00004 0.00000 -0.00008 -0.00008 2.56857 R21 2.81956 -0.00001 0.00000 0.00003 0.00002 2.81958 R22 2.05904 0.00000 0.00000 0.00002 0.00002 2.05906 R23 2.82023 -0.00002 0.00000 -0.00004 -0.00004 2.82019 R24 2.66434 0.00000 0.00000 0.00000 0.00000 2.66434 R25 2.30322 -0.00011 0.00000 -0.00001 -0.00001 2.30321 R26 2.66528 -0.00001 0.00000 0.00001 0.00001 2.66529 R27 2.30292 0.00009 0.00000 -0.00001 -0.00001 2.30291 A1 1.95565 0.00000 0.00000 0.00058 0.00055 1.95621 A2 1.92889 0.00003 0.00000 0.00027 0.00028 1.92917 A3 1.95943 0.00003 0.00000 -0.00074 -0.00073 1.95869 A4 1.82183 -0.00001 0.00000 -0.00038 -0.00037 1.82146 A5 1.90400 -0.00003 0.00000 0.00044 0.00045 1.90445 A6 1.88795 -0.00002 0.00000 -0.00016 -0.00017 1.88778 A7 2.07366 -0.00004 0.00000 0.00009 0.00009 2.07374 A8 2.09256 0.00001 0.00000 -0.00035 -0.00034 2.09222 A9 1.93563 -0.00002 0.00000 -0.00304 -0.00304 1.93259 A10 2.11599 0.00002 0.00000 0.00029 0.00029 2.11628 A11 1.67057 0.00000 0.00000 0.00323 0.00323 1.67380 A12 1.06769 0.00005 0.00000 0.00034 0.00034 1.06803 A13 2.07834 0.00004 0.00000 0.00055 0.00054 2.07889 A14 2.09063 -0.00006 0.00000 -0.00026 -0.00026 2.09038 A15 1.88546 0.00000 0.00000 0.00399 0.00399 1.88945 A16 2.11385 0.00002 0.00000 -0.00031 -0.00031 2.11354 A17 1.71827 -0.00002 0.00000 -0.00354 -0.00354 1.71473 A18 1.08072 -0.00004 0.00000 -0.00139 -0.00138 1.07934 A19 1.96350 0.00001 0.00000 0.00009 0.00007 1.96356 A20 1.81483 -0.00002 0.00000 0.00040 0.00041 1.81524 A21 1.91367 0.00004 0.00000 -0.00080 -0.00079 1.91288 A22 1.93550 -0.00003 0.00000 -0.00047 -0.00046 1.93504 A23 1.94805 -0.00004 0.00000 0.00049 0.00050 1.94856 A24 1.88222 0.00004 0.00000 0.00027 0.00026 1.88249 A25 1.95469 -0.00001 0.00000 0.00050 0.00051 1.95520 A26 1.93572 0.00001 0.00000 -0.00046 -0.00045 1.93527 A27 1.95851 0.00000 0.00000 0.00010 0.00007 1.95858 A28 1.88255 0.00000 0.00000 0.00028 0.00027 1.88283 A29 1.91325 0.00001 0.00000 -0.00064 -0.00063 1.91262 A30 1.81257 -0.00001 0.00000 0.00019 0.00020 1.81277 A31 1.95941 -0.00001 0.00000 0.00045 0.00042 1.95984 A32 1.95986 0.00001 0.00000 -0.00064 -0.00063 1.95922 A33 1.93028 -0.00001 0.00000 0.00042 0.00042 1.93071 A34 1.90498 -0.00001 0.00000 0.00035 0.00036 1.90534 A35 1.81574 0.00001 0.00000 -0.00022 -0.00022 1.81552 A36 1.88688 0.00000 0.00000 -0.00034 -0.00034 1.88654 A37 1.37966 0.00006 0.00000 -0.00080 -0.00080 1.37886 A38 1.81937 -0.00007 0.00000 0.00236 0.00236 1.82174 A39 1.61746 0.00005 0.00000 -0.00206 -0.00206 1.61540 A40 2.26014 -0.00001 0.00000 -0.00008 -0.00008 2.26006 A41 2.13727 -0.00003 0.00000 0.00013 0.00013 2.13740 A42 1.88241 0.00004 0.00000 -0.00001 -0.00001 1.88241 A43 1.82200 0.00009 0.00000 -0.00241 -0.00242 1.81958 A44 1.39408 -0.00006 0.00000 0.00195 0.00196 1.39604 A45 1.60196 -0.00008 0.00000 0.00010 0.00010 1.60206 A46 2.26012 0.00001 0.00000 -0.00010 -0.00010 2.26002 A47 1.88216 -0.00002 0.00000 0.00005 0.00005 1.88221 A48 2.13715 0.00002 0.00000 0.00006 0.00006 2.13720 A49 1.89232 0.00001 0.00000 -0.00003 -0.00003 1.89228 A50 2.35368 0.00001 0.00000 0.00000 0.00001 2.35369 A51 2.03719 -0.00002 0.00000 0.00003 0.00003 2.03722 A52 1.89219 -0.00003 0.00000 -0.00003 -0.00004 1.89215 A53 2.35432 -0.00002 0.00000 0.00006 0.00006 2.35438 A54 2.03667 0.00004 0.00000 -0.00002 -0.00002 2.03665 A55 1.87565 0.00000 0.00000 0.00002 0.00002 1.87567 D1 -0.86945 0.00001 0.00000 0.00607 0.00608 -0.86337 D2 2.22510 0.00004 0.00000 0.00702 0.00703 2.23213 D3 1.03952 -0.00002 0.00000 0.00811 0.00810 1.04762 D4 1.15444 0.00002 0.00000 0.00613 0.00613 1.16057 D5 -2.03419 0.00004 0.00000 0.00708 0.00708 -2.02711 D6 3.06341 -0.00001 0.00000 0.00816 0.00816 3.07156 D7 -3.01922 0.00003 0.00000 0.00561 0.00561 -3.01361 D8 0.07534 0.00006 0.00000 0.00656 0.00656 0.08190 D9 -1.11025 0.00000 0.00000 0.00764 0.00764 -1.10261 D10 0.12461 0.00001 0.00000 -0.01256 -0.01256 0.11205 D11 2.22014 -0.00003 0.00000 -0.01283 -0.01283 2.20731 D12 -2.05419 0.00002 0.00000 -0.01267 -0.01267 -2.06686 D13 -1.96317 -0.00002 0.00000 -0.01296 -0.01296 -1.97613 D14 0.13237 -0.00005 0.00000 -0.01323 -0.01323 0.11914 D15 2.14121 -0.00001 0.00000 -0.01307 -0.01306 2.12815 D16 2.30533 0.00002 0.00000 -0.01278 -0.01278 2.29255 D17 -1.88232 -0.00001 0.00000 -0.01304 -0.01305 -1.89536 D18 0.12653 0.00003 0.00000 -0.01289 -0.01289 0.11365 D19 2.90860 -0.00001 0.00000 0.00734 0.00733 2.91594 D20 -1.27041 -0.00001 0.00000 0.00772 0.00772 -1.26269 D21 0.74805 -0.00001 0.00000 0.00773 0.00772 0.75578 D22 -0.18530 -0.00003 0.00000 0.00639 0.00639 -0.17891 D23 1.91887 -0.00004 0.00000 0.00678 0.00678 1.92565 D24 -2.34585 -0.00004 0.00000 0.00678 0.00678 -2.33907 D25 0.85496 0.00003 0.00000 0.00880 0.00880 0.86376 D26 2.95913 0.00002 0.00000 0.00919 0.00919 2.96832 D27 -1.30559 0.00002 0.00000 0.00919 0.00919 -1.29640 D28 2.99817 0.00004 0.00000 -0.00140 -0.00139 2.99678 D29 -1.04643 0.00003 0.00000 -0.00172 -0.00172 -1.04815 D30 0.85910 0.00008 0.00000 -0.00200 -0.00199 0.85711 D31 -1.12381 -0.00001 0.00000 -0.00073 -0.00074 -1.12455 D32 1.11478 -0.00001 0.00000 -0.00106 -0.00107 1.11371 D33 3.02031 0.00003 0.00000 -0.00133 -0.00134 3.01896 D34 1.01718 0.00000 0.00000 -0.00238 -0.00238 1.01480 D35 -3.02742 0.00000 0.00000 -0.00270 -0.00270 -3.03013 D36 -1.12189 0.00005 0.00000 -0.00298 -0.00298 -1.12487 D37 0.72396 0.00000 0.00000 0.00693 0.00692 0.73088 D38 -1.30030 0.00003 0.00000 0.00667 0.00667 -1.29363 D39 2.88378 0.00003 0.00000 0.00632 0.00631 2.89009 D40 -2.38938 0.00005 0.00000 0.00795 0.00795 -2.38144 D41 1.86955 0.00008 0.00000 0.00769 0.00769 1.87724 D42 -0.22956 0.00008 0.00000 0.00734 0.00734 -0.22222 D43 -1.21277 0.00000 0.00000 0.00825 0.00825 -1.20452 D44 3.04616 0.00003 0.00000 0.00799 0.00800 3.05415 D45 0.94705 0.00003 0.00000 0.00764 0.00764 0.95469 D46 -0.84439 0.00000 0.00000 0.00691 0.00691 -0.83748 D47 -2.99864 0.00001 0.00000 0.00660 0.00660 -2.99203 D48 1.17512 0.00001 0.00000 0.00717 0.00717 1.18229 D49 2.26856 -0.00005 0.00000 0.00588 0.00588 2.27444 D50 0.11432 -0.00004 0.00000 0.00556 0.00556 0.11988 D51 -1.99512 -0.00004 0.00000 0.00614 0.00614 -1.98898 D52 1.18271 0.00001 0.00000 0.00960 0.00960 1.19231 D53 -0.97153 0.00001 0.00000 0.00928 0.00928 -0.96225 D54 -3.08097 0.00001 0.00000 0.00986 0.00986 -3.07111 D55 1.02771 0.00002 0.00000 -0.00132 -0.00132 1.02639 D56 -3.01442 0.00002 0.00000 -0.00100 -0.00100 -3.01542 D57 -0.87349 0.00006 0.00000 -0.00111 -0.00111 -0.87461 D58 -1.14362 -0.00002 0.00000 -0.00179 -0.00178 -1.14540 D59 1.09743 -0.00002 0.00000 -0.00147 -0.00146 1.09597 D60 -3.04483 0.00001 0.00000 -0.00158 -0.00157 -3.04640 D61 3.03024 -0.00006 0.00000 -0.00352 -0.00352 3.02672 D62 -1.01190 -0.00006 0.00000 -0.00320 -0.00320 -1.01510 D63 1.12903 -0.00002 0.00000 -0.00331 -0.00331 1.12572 D64 0.10267 -0.00003 0.00000 -0.01347 -0.01347 0.08921 D65 2.28735 -0.00003 0.00000 -0.01372 -0.01372 2.27363 D66 -1.98501 -0.00003 0.00000 -0.01407 -0.01406 -1.99908 D67 -2.08083 -0.00003 0.00000 -0.01371 -0.01371 -2.09455 D68 0.10384 -0.00003 0.00000 -0.01396 -0.01396 0.08988 D69 2.11466 -0.00002 0.00000 -0.01431 -0.01431 2.10036 D70 2.19446 -0.00003 0.00000 -0.01385 -0.01385 2.18061 D71 -1.90405 -0.00002 0.00000 -0.01410 -0.01410 -1.91815 D72 0.10678 -0.00002 0.00000 -0.01445 -0.01445 0.09233 D73 0.02139 0.00001 0.00000 0.00029 0.00029 0.02168 D74 -1.52572 0.00001 0.00000 -0.00028 -0.00028 -1.52601 D75 1.70882 -0.00006 0.00000 -0.00044 -0.00044 1.70839 D76 1.54738 0.00003 0.00000 0.00115 0.00114 1.54852 D77 0.00027 0.00004 0.00000 0.00057 0.00057 0.00084 D78 -3.04837 -0.00003 0.00000 0.00041 0.00041 -3.04795 D79 -1.68212 -0.00003 0.00000 0.00170 0.00170 -1.68042 D80 3.05395 -0.00003 0.00000 0.00112 0.00112 3.05508 D81 0.00532 -0.00010 0.00000 0.00097 0.00097 0.00629 D82 -1.85763 0.00014 0.00000 -0.00248 -0.00247 -1.86011 D83 1.28089 0.00009 0.00000 -0.00313 -0.00312 1.27777 D84 3.05172 0.00003 0.00000 -0.00019 -0.00019 3.05152 D85 -0.09294 -0.00002 0.00000 -0.00084 -0.00084 -0.09378 D86 -0.00950 0.00009 0.00000 -0.00069 -0.00069 -0.01019 D87 3.12903 0.00004 0.00000 -0.00134 -0.00134 3.12769 D88 1.84606 0.00013 0.00000 -0.00346 -0.00346 1.84260 D89 -1.29413 0.00010 0.00000 -0.00385 -0.00385 -1.29799 D90 0.00054 0.00007 0.00000 -0.00094 -0.00094 -0.00040 D91 -3.13965 0.00004 0.00000 -0.00134 -0.00134 -3.14099 D92 -3.05607 0.00001 0.00000 -0.00108 -0.00108 -3.05715 D93 0.08693 -0.00002 0.00000 -0.00147 -0.00147 0.08545 D94 -0.00648 -0.00001 0.00000 0.00049 0.00049 -0.00599 D95 3.13400 0.00001 0.00000 0.00081 0.00081 3.13481 D96 0.00967 -0.00005 0.00000 0.00009 0.00009 0.00976 D97 -3.12949 -0.00001 0.00000 0.00060 0.00060 -3.12889 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.022836 0.001800 NO RMS Displacement 0.005856 0.001200 NO Predicted change in Energy=-1.896905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722333 -0.804537 -0.619211 2 6 0 1.544084 -1.319363 0.031439 3 6 0 1.576669 1.360385 -0.041154 4 6 0 2.695389 0.773837 -0.737179 5 1 0 3.639508 -1.022895 -0.005150 6 1 0 2.870836 -1.245836 -1.637389 7 1 0 3.669012 1.098011 -0.275944 8 1 0 2.711435 1.070358 -1.817697 9 6 0 1.127548 -0.732484 1.279913 10 1 0 0.092561 -1.047361 1.567109 11 1 0 1.822464 -1.028381 2.113744 12 6 0 1.214385 0.852090 1.256731 13 1 0 0.247269 1.278428 1.623969 14 1 0 2.011875 1.092515 2.013232 15 1 0 1.000662 2.162563 -0.515718 16 1 0 0.959530 -2.112976 -0.446549 17 6 0 -0.660386 -0.653627 -1.334772 18 1 0 -1.073185 -1.339377 -0.595488 19 6 0 -0.653898 0.705553 -1.344415 20 1 0 -1.059484 1.405617 -0.614585 21 6 0 -0.078933 1.150848 -2.647611 22 6 0 -0.081787 -1.123029 -2.627492 23 8 0 0.252377 0.007036 -3.402442 24 8 0 0.149931 2.231978 -3.161675 25 8 0 0.150570 -2.213015 -3.120490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441062 0.000000 3 C 2.516661 2.680929 0.000000 4 C 1.583005 2.509534 1.442229 0.000000 5 H 1.125149 2.116609 3.152241 2.157654 0.000000 6 H 1.119591 2.133228 3.318920 2.218161 1.817901 7 H 2.152608 3.233187 2.121761 1.125064 2.138326 8 H 2.225245 3.239255 2.127890 1.120581 2.920334 9 C 2.480969 1.441048 2.515359 2.965769 2.836489 10 H 3.428507 2.130537 3.253664 3.924438 3.879875 11 H 2.885986 2.120886 3.226485 3.483927 2.791306 12 C 2.921896 2.515005 1.440180 2.484989 3.314986 13 H 3.936564 3.311555 2.132289 3.438448 4.411054 14 H 3.321643 3.156499 2.116993 2.851930 3.346343 15 H 3.431988 3.566299 1.095666 2.202204 4.167892 16 H 2.202112 1.095444 3.550978 3.381029 2.926668 17 C 3.460865 2.677578 3.276295 3.695402 4.515899 18 H 3.833089 2.691382 3.823314 4.322950 4.760056 19 C 3.768982 3.290043 2.665094 3.404573 4.818142 20 H 4.380290 3.823797 2.698179 3.809625 5.324434 21 C 3.973037 3.989164 3.094922 3.389506 5.053173 22 C 3.463772 3.122806 3.950566 3.857990 4.553541 23 O 3.808636 3.901202 3.857922 3.695933 4.906629 24 O 4.722477 4.975104 3.540185 3.805747 5.721450 25 O 3.854111 3.560218 4.928008 4.591031 4.826429 6 7 8 9 10 6 H 0.000000 7 H 2.825639 0.000000 8 H 2.328664 1.815136 0.000000 9 C 3.437039 3.497205 3.918434 0.000000 10 H 4.245823 4.559657 4.774950 1.119297 0.000000 11 H 3.900944 3.693493 4.544359 1.125050 1.814313 12 C 3.939677 2.904267 3.426500 1.587121 2.227720 13 H 4.887890 3.917978 4.237979 2.221943 2.331622 14 H 4.419585 2.826033 3.894340 2.156481 2.908928 15 H 4.046342 2.882855 2.411390 3.409059 3.932738 16 H 2.413114 4.204858 3.883662 2.216903 2.437619 17 C 3.593302 4.788846 3.817658 3.168518 3.023718 18 H 4.080393 5.341479 4.650157 2.954433 2.474078 19 C 4.039493 4.470258 3.417974 3.482613 3.479494 20 H 4.850129 4.750577 3.972368 3.597736 3.479095 21 C 3.932656 4.435616 2.912283 4.519732 4.756616 22 C 3.116627 4.952907 3.642637 4.108873 4.198905 23 O 3.397268 4.758005 3.112722 4.820505 5.082690 24 O 4.671398 4.690123 3.117201 5.428763 5.754890 25 O 3.245746 5.606583 4.363008 4.744472 4.830704 11 12 13 14 15 11 H 0.000000 12 C 2.154160 0.000000 13 H 2.835928 1.118902 0.000000 14 H 2.131708 1.125206 1.816569 0.000000 15 H 4.215632 2.214631 2.434657 2.926284 0.000000 16 H 2.911373 3.428954 4.036828 4.175299 4.276296 17 C 4.265823 3.535228 3.648400 4.625918 3.370587 18 H 3.977616 3.669634 3.677293 4.715624 4.070723 19 C 4.593229 3.205918 3.154614 4.304634 2.355246 20 H 4.655507 2.996447 2.595169 4.054220 2.197031 21 C 5.570893 4.123810 4.285916 5.108653 2.595007 22 C 5.110229 4.546245 4.893894 5.552330 4.052950 23 O 5.827998 4.831922 5.184715 5.796863 3.679593 24 O 6.423188 4.749680 4.880688 5.616482 2.780225 25 O 5.621013 5.448545 5.891470 6.383266 5.162672 16 17 18 19 20 16 H 0.000000 17 C 2.354309 0.000000 18 H 2.180039 1.089586 0.000000 19 C 3.369484 1.359230 2.217754 0.000000 20 H 4.060191 2.217754 2.745094 1.089606 0.000000 21 C 4.071318 2.306027 3.376532 1.492378 2.271471 22 C 2.611676 1.492059 2.271281 2.305930 3.376646 23 O 3.705647 2.354755 3.383628 2.354727 3.383660 24 O 5.187098 3.510114 4.564636 2.505703 2.938235 25 O 2.795423 2.505620 2.938785 3.509937 4.564898 21 22 23 24 25 21 C 0.000000 22 C 2.273968 0.000000 23 O 1.409909 1.410411 0.000000 24 O 1.218804 3.405160 2.240275 0.000000 25 O 3.404683 1.218649 2.240198 4.445184 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.397892 0.815438 1.439595 2 6 0 1.448950 1.333164 0.095715 3 6 0 1.390530 -1.346549 0.151442 4 6 0 1.275549 -0.762625 1.465152 5 1 0 2.360224 1.029578 1.981834 6 1 0 0.557437 1.258003 2.032263 7 1 0 2.125243 -1.090940 2.125455 8 1 0 0.317434 -1.057312 1.966027 9 6 0 2.373648 0.745537 -0.840365 10 1 0 2.164278 1.063459 -1.892941 11 1 0 3.432159 1.037594 -0.595428 12 6 0 2.387193 -0.839282 -0.756006 13 1 0 2.277568 -1.262942 -1.785780 14 1 0 3.421269 -1.083760 -0.385864 15 1 0 0.704733 -2.145917 -0.150513 16 1 0 0.761198 2.129610 -0.208698 17 6 0 -0.766569 0.677377 -1.257372 18 1 0 -0.290718 1.363246 -1.957620 19 6 0 -0.776470 -0.681799 -1.250323 20 1 0 -0.310108 -1.381741 -1.943019 21 6 0 -1.681778 -1.126786 -0.150506 22 6 0 -1.658048 1.147049 -0.156957 23 8 0 -2.202569 0.017200 0.488176 24 8 0 -2.040771 -2.207794 0.283114 25 8 0 -1.989923 2.237092 0.275216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1514897 0.7193952 0.5902378 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3295974596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001092 -0.000007 0.001144 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.696199624406E-02 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008984 0.000017556 0.000017453 2 6 -0.000170738 0.000049479 -0.000119432 3 6 0.000053526 0.000118019 0.000094313 4 6 -0.000034521 -0.000007146 -0.000043731 5 1 0.000032470 -0.000020199 -0.000055776 6 1 0.000014946 0.000090131 0.000048728 7 1 -0.000026964 -0.000068203 0.000104711 8 1 -0.000005759 0.000109415 -0.000070236 9 6 -0.000023984 0.000023980 -0.000014624 10 1 0.000002723 0.000002726 0.000014699 11 1 0.000009196 -0.000007042 -0.000010097 12 6 0.000009267 0.000035545 0.000028782 13 1 -0.000000045 0.000007071 -0.000012143 14 1 -0.000007115 -0.000006441 0.000009771 15 1 -0.000078541 -0.000153760 -0.000166530 16 1 0.000110258 -0.000115428 0.000071553 17 6 0.000263564 0.000014548 0.000065513 18 1 -0.000053976 0.000009010 -0.000016469 19 6 -0.000114960 -0.000006337 0.000026242 20 1 0.000053248 -0.000005429 0.000027246 21 6 0.000096583 0.000076860 0.000024405 22 6 -0.000148850 0.000045926 -0.000051997 23 8 0.000026774 -0.000003451 0.000017802 24 8 0.000059937 -0.000103143 0.000065887 25 8 -0.000076023 -0.000103689 -0.000056068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263564 RMS 0.000072424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162563 RMS 0.000043814 Search for a saddle point. Step number 102 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 89 90 91 92 93 94 95 96 97 98 99 100 101 102 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00577 0.00031 0.00179 0.00234 0.00423 Eigenvalues --- 0.00867 0.01050 0.01482 0.01922 0.02093 Eigenvalues --- 0.02350 0.02629 0.03088 0.03179 0.03405 Eigenvalues --- 0.03668 0.03730 0.03844 0.04042 0.04477 Eigenvalues --- 0.04555 0.04884 0.05040 0.05410 0.05674 Eigenvalues --- 0.06096 0.06385 0.06563 0.06900 0.07151 Eigenvalues --- 0.07534 0.07783 0.08509 0.09285 0.09957 Eigenvalues --- 0.11086 0.12585 0.12984 0.14557 0.16740 Eigenvalues --- 0.17323 0.18837 0.22470 0.26402 0.28755 Eigenvalues --- 0.31063 0.31637 0.31764 0.31964 0.33016 Eigenvalues --- 0.33649 0.34170 0.34939 0.35277 0.35395 Eigenvalues --- 0.35845 0.36923 0.37762 0.38783 0.39329 Eigenvalues --- 0.42324 0.46521 0.46770 0.47872 0.57004 Eigenvalues --- 0.60247 0.72129 1.18816 1.20290 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 D49 1 -0.56306 -0.37662 -0.22785 0.22533 0.21733 D40 D42 A18 D50 A12 1 -0.21132 -0.19381 0.19002 0.18654 0.11998 RFO step: Lambda0=5.250015855D-08 Lambda=-3.85912418D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00693162 RMS(Int)= 0.00002906 Iteration 2 RMS(Cart)= 0.00003524 RMS(Int)= 0.00000796 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72321 0.00009 0.00000 -0.00004 -0.00004 2.72317 R2 2.99145 -0.00001 0.00000 0.00023 0.00023 2.99167 R3 2.12622 0.00000 0.00000 -0.00004 -0.00004 2.12619 R4 2.11572 -0.00008 0.00000 0.00018 0.00018 2.11590 R5 2.72319 0.00002 0.00000 -0.00028 -0.00028 2.72290 R6 2.07009 -0.00001 0.00000 0.00004 0.00004 2.07013 R7 5.05989 0.00002 0.00000 -0.00195 -0.00195 5.05794 R8 2.72542 -0.00009 0.00000 -0.00029 -0.00029 2.72513 R9 2.72155 -0.00001 0.00000 -0.00002 -0.00002 2.72153 R10 2.07051 0.00000 0.00000 0.00004 0.00004 2.07055 R11 5.03630 -0.00016 0.00000 0.00412 0.00412 5.04042 R12 2.12606 0.00000 0.00000 -0.00001 -0.00001 2.12606 R13 2.11759 0.00010 0.00000 -0.00020 -0.00020 2.11739 R14 2.11517 0.00000 0.00000 -0.00008 -0.00008 2.11509 R15 2.12604 0.00000 0.00000 0.00002 0.00002 2.12605 R16 2.99922 0.00001 0.00000 0.00029 0.00029 2.99951 R17 2.11442 0.00000 0.00000 0.00009 0.00009 2.11451 R18 2.12633 0.00000 0.00000 -0.00006 -0.00006 2.12627 R19 2.05902 0.00000 0.00000 0.00000 0.00000 2.05902 R20 2.56857 -0.00001 0.00000 -0.00009 -0.00009 2.56849 R21 2.81958 0.00000 0.00000 0.00007 0.00007 2.81965 R22 2.05906 -0.00001 0.00000 -0.00001 -0.00001 2.05905 R23 2.82019 -0.00001 0.00000 0.00000 0.00000 2.82018 R24 2.66434 0.00002 0.00000 0.00007 0.00007 2.66441 R25 2.30321 -0.00011 0.00000 -0.00003 -0.00003 2.30318 R26 2.66529 -0.00002 0.00000 -0.00006 -0.00006 2.66523 R27 2.30291 0.00010 0.00000 0.00001 0.00001 2.30293 A1 1.95621 -0.00001 0.00000 0.00075 0.00071 1.95691 A2 1.92917 0.00003 0.00000 0.00037 0.00038 1.92955 A3 1.95869 0.00004 0.00000 -0.00101 -0.00100 1.95769 A4 1.82146 -0.00001 0.00000 -0.00057 -0.00056 1.82091 A5 1.90445 -0.00003 0.00000 0.00054 0.00055 1.90500 A6 1.88778 -0.00002 0.00000 -0.00006 -0.00006 1.88772 A7 2.07374 -0.00004 0.00000 0.00074 0.00073 2.07447 A8 2.09222 0.00003 0.00000 -0.00078 -0.00077 2.09145 A9 1.93259 0.00000 0.00000 -0.00370 -0.00371 1.92888 A10 2.11628 0.00001 0.00000 0.00009 0.00009 2.11637 A11 1.67380 -0.00001 0.00000 0.00324 0.00325 1.67705 A12 1.06803 0.00005 0.00000 0.00097 0.00097 1.06900 A13 2.07889 0.00003 0.00000 0.00037 0.00036 2.07925 A14 2.09038 -0.00005 0.00000 -0.00027 -0.00026 2.09012 A15 1.88945 0.00001 0.00000 0.00415 0.00415 1.89360 A16 2.11354 0.00002 0.00000 -0.00015 -0.00015 2.11339 A17 1.71473 -0.00002 0.00000 -0.00331 -0.00331 1.71142 A18 1.07934 -0.00004 0.00000 -0.00242 -0.00242 1.07692 A19 1.96356 0.00002 0.00000 -0.00001 -0.00006 1.96350 A20 1.81524 -0.00002 0.00000 0.00043 0.00044 1.81568 A21 1.91288 0.00004 0.00000 -0.00095 -0.00093 1.91195 A22 1.93504 -0.00002 0.00000 -0.00035 -0.00033 1.93470 A23 1.94856 -0.00004 0.00000 0.00056 0.00057 1.94913 A24 1.88249 0.00003 0.00000 0.00030 0.00030 1.88279 A25 1.95520 -0.00001 0.00000 0.00035 0.00036 1.95556 A26 1.93527 0.00000 0.00000 -0.00043 -0.00042 1.93485 A27 1.95858 0.00002 0.00000 0.00025 0.00022 1.95879 A28 1.88283 0.00000 0.00000 0.00034 0.00033 1.88316 A29 1.91262 0.00001 0.00000 -0.00067 -0.00066 1.91196 A30 1.81277 -0.00001 0.00000 0.00014 0.00015 1.81292 A31 1.95984 -0.00002 0.00000 0.00019 0.00015 1.95999 A32 1.95922 0.00001 0.00000 -0.00054 -0.00053 1.95869 A33 1.93071 0.00000 0.00000 0.00048 0.00049 1.93120 A34 1.90534 0.00000 0.00000 0.00035 0.00037 1.90570 A35 1.81552 0.00001 0.00000 -0.00014 -0.00013 1.81539 A36 1.88654 0.00000 0.00000 -0.00032 -0.00033 1.88621 A37 1.37886 0.00007 0.00000 -0.00061 -0.00061 1.37825 A38 1.82174 -0.00008 0.00000 0.00279 0.00279 1.82452 A39 1.61540 0.00007 0.00000 -0.00323 -0.00323 1.61217 A40 2.26006 -0.00002 0.00000 -0.00016 -0.00016 2.25990 A41 2.13740 -0.00002 0.00000 0.00029 0.00029 2.13769 A42 1.88241 0.00003 0.00000 -0.00004 -0.00004 1.88236 A43 1.81958 0.00009 0.00000 -0.00292 -0.00292 1.81666 A44 1.39604 -0.00008 0.00000 0.00194 0.00194 1.39798 A45 1.60206 -0.00006 0.00000 0.00030 0.00031 1.60236 A46 2.26002 0.00002 0.00000 0.00007 0.00008 2.26010 A47 1.88221 -0.00003 0.00000 0.00008 0.00008 1.88229 A48 2.13720 0.00001 0.00000 -0.00011 -0.00011 2.13709 A49 1.89228 0.00002 0.00000 -0.00007 -0.00007 1.89222 A50 2.35369 0.00001 0.00000 0.00006 0.00006 2.35375 A51 2.03722 -0.00003 0.00000 0.00001 0.00001 2.03722 A52 1.89215 -0.00002 0.00000 0.00001 0.00001 1.89216 A53 2.35438 -0.00002 0.00000 0.00001 0.00001 2.35439 A54 2.03665 0.00004 0.00000 -0.00002 -0.00002 2.03663 A55 1.87567 0.00000 0.00000 0.00002 0.00002 1.87569 D1 -0.86337 0.00002 0.00000 0.00882 0.00883 -0.85454 D2 2.23213 0.00005 0.00000 0.01005 0.01005 2.24218 D3 1.04762 -0.00002 0.00000 0.01078 0.01078 1.05841 D4 1.16057 0.00002 0.00000 0.00882 0.00882 1.16939 D5 -2.02711 0.00005 0.00000 0.01004 0.01004 -2.01708 D6 3.07156 -0.00001 0.00000 0.01078 0.01077 3.08233 D7 -3.01361 0.00003 0.00000 0.00831 0.00832 -3.00528 D8 0.08190 0.00006 0.00000 0.00954 0.00954 0.09144 D9 -1.10261 0.00000 0.00000 0.01027 0.01027 -1.09234 D10 0.11205 0.00001 0.00000 -0.01606 -0.01606 0.09599 D11 2.20731 -0.00002 0.00000 -0.01622 -0.01622 2.19109 D12 -2.06686 0.00002 0.00000 -0.01607 -0.01607 -2.08293 D13 -1.97613 -0.00001 0.00000 -0.01655 -0.01655 -1.99268 D14 0.11914 -0.00005 0.00000 -0.01671 -0.01671 0.10243 D15 2.12815 -0.00001 0.00000 -0.01656 -0.01656 2.11159 D16 2.29255 0.00003 0.00000 -0.01644 -0.01644 2.27611 D17 -1.89536 -0.00001 0.00000 -0.01660 -0.01661 -1.91197 D18 0.11365 0.00004 0.00000 -0.01645 -0.01645 0.09719 D19 2.91594 0.00000 0.00000 0.00687 0.00686 2.92280 D20 -1.26269 -0.00001 0.00000 0.00724 0.00724 -1.25545 D21 0.75578 -0.00001 0.00000 0.00730 0.00729 0.76307 D22 -0.17891 -0.00003 0.00000 0.00565 0.00565 -0.17326 D23 1.92565 -0.00004 0.00000 0.00602 0.00602 1.93168 D24 -2.33907 -0.00004 0.00000 0.00608 0.00608 -2.33299 D25 0.86376 0.00002 0.00000 0.00887 0.00886 0.87263 D26 2.96832 0.00001 0.00000 0.00924 0.00924 2.97756 D27 -1.29640 0.00001 0.00000 0.00930 0.00930 -1.28710 D28 2.99678 0.00004 0.00000 -0.00024 -0.00023 2.99655 D29 -1.04815 0.00004 0.00000 -0.00064 -0.00063 -1.04877 D30 0.85711 0.00008 0.00000 -0.00123 -0.00122 0.85588 D31 -1.12455 -0.00001 0.00000 0.00090 0.00089 -1.12366 D32 1.11371 -0.00001 0.00000 0.00050 0.00049 1.11420 D33 3.01896 0.00004 0.00000 -0.00009 -0.00010 3.01886 D34 1.01480 0.00000 0.00000 -0.00112 -0.00112 1.01368 D35 -3.03013 0.00000 0.00000 -0.00152 -0.00152 -3.03164 D36 -1.12487 0.00004 0.00000 -0.00211 -0.00212 -1.12698 D37 0.73088 0.00001 0.00000 0.00937 0.00937 0.74025 D38 -1.29363 0.00004 0.00000 0.00907 0.00907 -1.28456 D39 2.89009 0.00004 0.00000 0.00854 0.00853 2.89863 D40 -2.38144 0.00005 0.00000 0.01122 0.01122 -2.37021 D41 1.87724 0.00008 0.00000 0.01092 0.01093 1.88817 D42 -0.22222 0.00008 0.00000 0.01039 0.01039 -0.21183 D43 -1.20452 0.00001 0.00000 0.01039 0.01039 -1.19413 D44 3.05415 0.00004 0.00000 0.01009 0.01009 3.06425 D45 0.95469 0.00004 0.00000 0.00956 0.00956 0.96424 D46 -0.83748 -0.00001 0.00000 0.00678 0.00679 -0.83069 D47 -2.99203 0.00000 0.00000 0.00658 0.00659 -2.98544 D48 1.18229 0.00000 0.00000 0.00703 0.00703 1.18932 D49 2.27444 -0.00005 0.00000 0.00490 0.00490 2.27934 D50 0.11988 -0.00004 0.00000 0.00470 0.00471 0.12459 D51 -1.98898 -0.00005 0.00000 0.00515 0.00515 -1.98384 D52 1.19231 0.00001 0.00000 0.00974 0.00974 1.20205 D53 -0.96225 0.00001 0.00000 0.00954 0.00954 -0.95271 D54 -3.07111 0.00001 0.00000 0.00999 0.00998 -3.06113 D55 1.02639 0.00001 0.00000 0.00029 0.00028 1.02667 D56 -3.01542 0.00002 0.00000 0.00079 0.00078 -3.01465 D57 -0.87461 0.00005 0.00000 0.00047 0.00046 -0.87415 D58 -1.14540 -0.00002 0.00000 -0.00015 -0.00014 -1.14555 D59 1.09597 -0.00001 0.00000 0.00035 0.00036 1.09633 D60 -3.04640 0.00002 0.00000 0.00003 0.00004 -3.04636 D61 3.02672 -0.00005 0.00000 -0.00213 -0.00213 3.02459 D62 -1.01510 -0.00004 0.00000 -0.00163 -0.00163 -1.01673 D63 1.12572 -0.00001 0.00000 -0.00194 -0.00195 1.12377 D64 0.08921 -0.00002 0.00000 -0.01423 -0.01423 0.07497 D65 2.27363 -0.00002 0.00000 -0.01453 -0.01454 2.25909 D66 -1.99908 -0.00002 0.00000 -0.01482 -0.01482 -2.01390 D67 -2.09455 -0.00002 0.00000 -0.01436 -0.01436 -2.10891 D68 0.08988 -0.00002 0.00000 -0.01467 -0.01467 0.07521 D69 2.10036 -0.00002 0.00000 -0.01496 -0.01495 2.08541 D70 2.18061 -0.00002 0.00000 -0.01453 -0.01453 2.16608 D71 -1.91815 -0.00002 0.00000 -0.01483 -0.01483 -1.93298 D72 0.09233 -0.00001 0.00000 -0.01512 -0.01512 0.07721 D73 0.02168 0.00000 0.00000 -0.00135 -0.00135 0.02033 D74 -1.52601 0.00002 0.00000 -0.00153 -0.00153 -1.52753 D75 1.70839 -0.00005 0.00000 -0.00202 -0.00202 1.70636 D76 1.54852 0.00002 0.00000 0.00008 0.00008 1.54861 D77 0.00084 0.00004 0.00000 -0.00010 -0.00010 0.00074 D78 -3.04795 -0.00002 0.00000 -0.00059 -0.00060 -3.04855 D79 -1.68042 -0.00006 0.00000 0.00120 0.00120 -1.67922 D80 3.05508 -0.00004 0.00000 0.00102 0.00102 3.05610 D81 0.00629 -0.00011 0.00000 0.00052 0.00052 0.00681 D82 -1.86011 0.00016 0.00000 -0.00212 -0.00212 -1.86223 D83 1.27777 0.00011 0.00000 -0.00267 -0.00266 1.27511 D84 3.05152 0.00002 0.00000 0.00070 0.00070 3.05222 D85 -0.09378 -0.00002 0.00000 0.00016 0.00016 -0.09363 D86 -0.01019 0.00010 0.00000 -0.00030 -0.00030 -0.01049 D87 3.12769 0.00005 0.00000 -0.00084 -0.00084 3.12685 D88 1.84260 0.00016 0.00000 -0.00355 -0.00356 1.83904 D89 -1.29799 0.00012 0.00000 -0.00376 -0.00376 -1.30175 D90 -0.00040 0.00008 0.00000 -0.00058 -0.00058 -0.00099 D91 -3.14099 0.00004 0.00000 -0.00079 -0.00079 3.14141 D92 -3.05715 0.00002 0.00000 -0.00105 -0.00105 -3.05819 D93 0.08545 -0.00002 0.00000 -0.00125 -0.00125 0.08420 D94 -0.00599 -0.00002 0.00000 0.00039 0.00039 -0.00560 D95 3.13481 0.00001 0.00000 0.00055 0.00055 3.13535 D96 0.00976 -0.00005 0.00000 -0.00007 -0.00007 0.00968 D97 -3.12889 -0.00001 0.00000 0.00036 0.00036 -3.12853 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.029366 0.001800 NO RMS Displacement 0.006932 0.001200 NO Predicted change in Energy=-1.918423D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718460 -0.805436 -0.625427 2 6 0 1.543029 -1.319360 0.030960 3 6 0 1.577498 1.360192 -0.041052 4 6 0 2.699172 0.773963 -0.732261 5 1 0 3.639702 -1.032416 -0.020690 6 1 0 2.856008 -1.241049 -1.647690 7 1 0 3.670237 1.091111 -0.260870 8 1 0 2.725175 1.077107 -1.810638 9 6 0 1.132315 -0.732944 1.281406 10 1 0 0.101246 -1.052852 1.576861 11 1 0 1.835337 -1.023666 2.110258 12 6 0 1.209517 0.852237 1.255353 13 1 0 0.237289 1.273756 1.614716 14 1 0 1.999864 1.099096 2.017213 15 1 0 1.002353 2.160980 -0.519048 16 1 0 0.956679 -2.113305 -0.444323 17 6 0 -0.660811 -0.651480 -1.333193 18 1 0 -1.073454 -1.335794 -0.592490 19 6 0 -0.655443 0.707634 -1.345850 20 1 0 -1.062004 1.409041 -0.617860 21 6 0 -0.079459 1.150623 -2.649380 22 6 0 -0.079731 -1.123222 -2.623988 23 8 0 0.254342 0.005396 -3.401028 24 8 0 0.148428 2.230796 -3.165851 25 8 0 0.155012 -2.214073 -3.113950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441041 0.000000 3 C 2.516592 2.680741 0.000000 4 C 1.583126 2.510214 1.442077 0.000000 5 H 1.125129 2.116848 3.158746 2.157299 0.000000 6 H 1.119687 2.132583 3.313960 2.218757 1.817920 7 H 2.153061 3.228087 2.121387 1.125060 2.137285 8 H 2.224575 3.245305 2.128082 1.120477 2.913822 9 C 2.481355 1.440897 2.515612 2.963219 2.841149 10 H 3.429445 2.130628 3.258795 3.926642 3.882430 11 H 2.882968 2.120462 3.221397 3.472405 2.792267 12 C 2.926110 2.515194 1.440172 2.485117 3.329565 13 H 3.936685 3.307187 2.131947 3.437872 4.423732 14 H 3.335741 3.162725 2.117314 2.855582 3.374235 15 H 3.428697 3.564773 1.095688 2.201924 4.171541 16 H 2.201634 1.095467 3.551510 3.384598 2.923422 17 C 3.456025 2.676544 3.275131 3.698986 4.512449 18 H 3.828965 2.689784 3.820991 4.324733 4.757398 19 C 3.767175 3.292049 2.667274 3.410913 4.819968 20 H 4.381309 3.827706 2.702233 3.816131 5.331357 21 C 3.968741 3.989675 3.097224 3.396764 5.050528 22 C 3.453275 3.117783 3.947823 3.860083 4.540880 23 O 3.799116 3.897978 3.856896 3.700027 4.895345 24 O 4.719907 4.976758 3.544652 3.814579 5.720978 25 O 3.840347 3.552120 4.923569 4.590593 4.807040 6 7 8 9 10 6 H 0.000000 7 H 2.832880 0.000000 8 H 2.327556 1.815246 0.000000 9 C 3.436407 3.485231 3.920998 0.000000 10 H 4.245216 4.550991 4.785068 1.119257 0.000000 11 H 3.900154 3.668976 4.536351 1.125058 1.814507 12 C 3.939599 2.900195 3.427548 1.587274 2.227329 13 H 4.881109 3.916160 4.238077 2.222389 2.330889 14 H 4.431791 2.824866 3.896023 2.156484 2.903367 15 H 4.035303 2.885980 2.410623 3.410765 3.941261 16 H 2.411715 4.203014 3.895269 2.216841 2.437522 17 C 3.579737 4.790040 3.831563 3.171446 3.034839 18 H 4.069778 5.338768 4.662141 2.956405 2.483156 19 C 4.027252 4.476130 3.432363 3.489099 3.494871 20 H 4.840903 4.756325 3.984423 3.606986 3.497266 21 C 3.916688 4.446206 2.928287 4.524080 4.769599 22 C 3.096063 4.954781 3.656567 4.107734 4.205335 23 O 3.375868 4.765260 3.127766 4.820909 5.091435 24 O 4.657200 4.705416 3.131650 5.434140 5.768699 25 O 3.223674 5.605453 4.374497 4.740044 4.832705 11 12 13 14 15 11 H 0.000000 12 C 2.154420 0.000000 13 H 2.842088 1.118949 0.000000 14 H 2.131160 1.125175 1.816365 0.000000 15 H 4.212966 2.214548 2.434222 2.924935 0.000000 16 H 2.912943 3.427429 4.028566 4.179344 4.275182 17 C 4.269267 3.529854 3.633632 4.622654 3.367325 18 H 3.982880 3.662508 3.660540 4.710045 4.067161 19 C 4.598485 3.203941 3.143630 4.302800 2.354591 20 H 4.664255 2.996459 2.586669 4.051507 2.199260 21 C 5.572085 4.122795 4.277617 5.109142 2.594119 22 C 5.107885 4.540252 4.879817 5.550149 4.048167 23 O 5.825185 4.828186 5.173655 5.796581 3.675849 24 O 6.424524 4.751145 4.876232 5.618960 2.782018 25 O 5.615417 5.441052 5.876393 6.380391 5.156800 16 17 18 19 20 16 H 0.000000 17 C 2.354421 0.000000 18 H 2.178971 1.089587 0.000000 19 C 3.371852 1.359184 2.217630 0.000000 20 H 4.063510 2.217747 2.744976 1.089602 0.000000 21 C 4.072970 2.306056 3.376551 1.492377 2.271398 22 C 2.608707 1.492094 2.271488 2.305887 3.376650 23 O 3.704629 2.354768 3.383743 2.354698 3.383638 24 O 5.189528 3.510131 4.564619 2.505720 2.938143 25 O 2.789217 2.505665 2.939092 3.509899 4.564925 21 22 23 24 25 21 C 0.000000 22 C 2.273987 0.000000 23 O 1.409944 1.410381 0.000000 24 O 1.218789 3.405159 2.240297 0.000000 25 O 3.404700 1.218656 2.240162 4.445177 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391097 0.816156 1.437958 2 6 0 1.449486 1.331119 0.093338 3 6 0 1.388688 -1.348246 0.153984 4 6 0 1.279933 -0.762788 1.467376 5 1 0 2.347186 1.038308 1.987920 6 1 0 0.542551 1.255029 2.021962 7 1 0 2.137004 -1.084425 2.121394 8 1 0 0.327695 -1.062141 1.976392 9 6 0 2.377906 0.741418 -0.837508 10 1 0 2.178315 1.063242 -1.890755 11 1 0 3.435969 1.027137 -0.583301 12 6 0 2.382318 -0.843877 -0.758378 13 1 0 2.262960 -1.263869 -1.788625 14 1 0 3.417526 -1.095744 -0.396542 15 1 0 0.699158 -2.145652 -0.144721 16 1 0 0.764502 2.128452 -0.215054 17 6 0 -0.764610 0.674498 -1.259628 18 1 0 -0.286356 1.357344 -1.961195 19 6 0 -0.779602 -0.684572 -1.250441 20 1 0 -0.316190 -1.387404 -1.942184 21 6 0 -1.685541 -1.124552 -0.149132 22 6 0 -1.652768 1.149179 -0.158629 23 8 0 -2.200871 0.022391 0.488755 24 8 0 -2.048697 -2.203522 0.286056 25 8 0 -1.979404 2.241095 0.272823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1511459 0.7197937 0.5905714 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3539189672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000699 0.000027 0.000950 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.696483613359E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023814 0.000027597 0.000037169 2 6 -0.000162162 0.000026783 -0.000130174 3 6 0.000051330 0.000137157 0.000069817 4 6 -0.000030673 0.000017257 -0.000027456 5 1 0.000035811 -0.000024017 -0.000061275 6 1 0.000040375 0.000090786 0.000057252 7 1 -0.000030405 -0.000064446 0.000107024 8 1 0.000007626 0.000112794 -0.000081275 9 6 -0.000006937 0.000040337 -0.000005372 10 1 0.000001883 0.000004787 0.000010231 11 1 0.000003403 -0.000005997 -0.000004661 12 6 0.000006965 0.000008133 0.000028092 13 1 0.000005818 0.000013246 -0.000002054 14 1 0.000002530 -0.000016958 0.000002336 15 1 -0.000088788 -0.000144914 -0.000144891 16 1 0.000075943 -0.000116778 0.000094109 17 6 0.000265126 0.000005618 0.000068965 18 1 -0.000073552 0.000000481 -0.000032443 19 6 -0.000111131 -0.000010482 0.000003560 20 1 0.000062164 0.000001650 0.000031822 21 6 0.000093994 0.000048564 0.000023186 22 6 -0.000152807 0.000046315 -0.000059820 23 8 0.000004072 0.000008597 0.000007548 24 8 0.000063648 -0.000097642 0.000068799 25 8 -0.000088048 -0.000108869 -0.000060489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265126 RMS 0.000072347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184336 RMS 0.000047454 Search for a saddle point. Step number 103 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00577 0.00025 0.00180 0.00251 0.00421 Eigenvalues --- 0.00867 0.01051 0.01481 0.01922 0.02093 Eigenvalues --- 0.02347 0.02626 0.03088 0.03178 0.03404 Eigenvalues --- 0.03668 0.03730 0.03844 0.04042 0.04477 Eigenvalues --- 0.04555 0.04881 0.05040 0.05410 0.05674 Eigenvalues --- 0.06096 0.06385 0.06562 0.06899 0.07147 Eigenvalues --- 0.07534 0.07781 0.08508 0.09285 0.09957 Eigenvalues --- 0.11084 0.12587 0.12987 0.14564 0.16736 Eigenvalues --- 0.17318 0.18817 0.22465 0.26403 0.28758 Eigenvalues --- 0.31064 0.31637 0.31764 0.31965 0.33016 Eigenvalues --- 0.33650 0.34170 0.34939 0.35278 0.35395 Eigenvalues --- 0.35845 0.36917 0.37762 0.38784 0.39330 Eigenvalues --- 0.42325 0.46529 0.46781 0.47873 0.57008 Eigenvalues --- 0.60246 0.72129 1.18813 1.20289 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D41 D49 1 -0.56269 -0.37652 0.22820 -0.22633 0.21992 D40 D42 A18 D50 A12 1 -0.20950 -0.19225 0.18979 0.18923 0.11975 RFO step: Lambda0=2.285161110D-08 Lambda=-3.64044161D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00721052 RMS(Int)= 0.00003145 Iteration 2 RMS(Cart)= 0.00003801 RMS(Int)= 0.00000867 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72317 0.00013 0.00000 0.00008 0.00008 2.72325 R2 2.99167 0.00001 0.00000 0.00040 0.00040 2.99207 R3 2.12619 0.00000 0.00000 -0.00003 -0.00003 2.12615 R4 2.11590 -0.00008 0.00000 0.00019 0.00019 2.11609 R5 2.72290 0.00003 0.00000 -0.00022 -0.00022 2.72268 R6 2.07013 0.00000 0.00000 0.00003 0.00003 2.07017 R7 5.05794 0.00006 0.00000 -0.00190 -0.00190 5.05604 R8 2.72513 -0.00009 0.00000 -0.00036 -0.00036 2.72478 R9 2.72153 0.00000 0.00000 0.00003 0.00003 2.72156 R10 2.07055 0.00000 0.00000 0.00009 0.00009 2.07064 R11 5.04042 -0.00014 0.00000 0.00382 0.00382 5.04423 R12 2.12606 0.00000 0.00000 -0.00003 -0.00003 2.12603 R13 2.11739 0.00011 0.00000 -0.00003 -0.00003 2.11736 R14 2.11509 0.00000 0.00000 -0.00009 -0.00009 2.11500 R15 2.12605 0.00000 0.00000 0.00001 0.00001 2.12607 R16 2.99951 -0.00001 0.00000 0.00023 0.00023 2.99974 R17 2.11451 0.00000 0.00000 0.00010 0.00010 2.11461 R18 2.12627 0.00000 0.00000 -0.00006 -0.00006 2.12621 R19 2.05902 0.00001 0.00000 0.00002 0.00002 2.05904 R20 2.56849 0.00001 0.00000 -0.00008 -0.00007 2.56841 R21 2.81965 0.00000 0.00000 0.00009 0.00009 2.81974 R22 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R23 2.82018 -0.00001 0.00000 -0.00004 -0.00004 2.82015 R24 2.66441 0.00001 0.00000 0.00003 0.00003 2.66444 R25 2.30318 -0.00010 0.00000 -0.00003 -0.00003 2.30315 R26 2.66523 -0.00001 0.00000 -0.00008 -0.00008 2.66516 R27 2.30293 0.00010 0.00000 0.00001 0.00001 2.30293 A1 1.95691 -0.00001 0.00000 0.00077 0.00073 1.95764 A2 1.92955 0.00002 0.00000 0.00037 0.00038 1.92992 A3 1.95769 0.00005 0.00000 -0.00082 -0.00081 1.95688 A4 1.82091 0.00000 0.00000 -0.00069 -0.00068 1.82022 A5 1.90500 -0.00004 0.00000 0.00051 0.00053 1.90553 A6 1.88772 -0.00003 0.00000 -0.00014 -0.00015 1.88757 A7 2.07447 -0.00006 0.00000 0.00028 0.00027 2.07474 A8 2.09145 0.00006 0.00000 -0.00040 -0.00039 2.09105 A9 1.92888 0.00002 0.00000 -0.00357 -0.00358 1.92530 A10 2.11637 0.00000 0.00000 0.00018 0.00019 2.11656 A11 1.67705 -0.00001 0.00000 0.00363 0.00364 1.68068 A12 1.06900 0.00004 0.00000 0.00089 0.00089 1.06990 A13 2.07925 0.00002 0.00000 0.00058 0.00056 2.07982 A14 2.09012 -0.00003 0.00000 -0.00048 -0.00046 2.08966 A15 1.89360 0.00003 0.00000 0.00404 0.00404 1.89764 A16 2.11339 0.00001 0.00000 -0.00017 -0.00017 2.11321 A17 1.71142 -0.00003 0.00000 -0.00370 -0.00369 1.70773 A18 1.07692 -0.00003 0.00000 -0.00256 -0.00255 1.07436 A19 1.96350 0.00001 0.00000 -0.00016 -0.00020 1.96330 A20 1.81568 -0.00001 0.00000 0.00037 0.00038 1.81605 A21 1.91195 0.00003 0.00000 -0.00092 -0.00090 1.91105 A22 1.93470 -0.00003 0.00000 -0.00033 -0.00032 1.93439 A23 1.94913 -0.00003 0.00000 0.00057 0.00058 1.94971 A24 1.88279 0.00003 0.00000 0.00047 0.00046 1.88325 A25 1.95556 -0.00002 0.00000 0.00042 0.00043 1.95599 A26 1.93485 0.00001 0.00000 -0.00048 -0.00047 1.93438 A27 1.95879 0.00002 0.00000 0.00025 0.00021 1.95900 A28 1.88316 0.00000 0.00000 0.00037 0.00036 1.88352 A29 1.91196 0.00000 0.00000 -0.00076 -0.00075 1.91121 A30 1.81292 -0.00002 0.00000 0.00017 0.00018 1.81310 A31 1.95999 -0.00001 0.00000 0.00023 0.00019 1.96018 A32 1.95869 0.00001 0.00000 -0.00061 -0.00060 1.95809 A33 1.93120 -0.00001 0.00000 0.00052 0.00053 1.93173 A34 1.90570 -0.00001 0.00000 0.00041 0.00043 1.90613 A35 1.81539 0.00001 0.00000 -0.00018 -0.00017 1.81522 A36 1.88621 0.00000 0.00000 -0.00035 -0.00035 1.88586 A37 1.37825 0.00007 0.00000 0.00032 0.00033 1.37857 A38 1.82452 -0.00010 0.00000 0.00231 0.00230 1.82683 A39 1.61217 0.00011 0.00000 -0.00337 -0.00337 1.60880 A40 2.25990 -0.00001 0.00000 -0.00007 -0.00007 2.25983 A41 2.13769 -0.00003 0.00000 0.00011 0.00011 2.13779 A42 1.88236 0.00003 0.00000 0.00000 0.00000 1.88237 A43 1.81666 0.00011 0.00000 -0.00237 -0.00238 1.81428 A44 1.39798 -0.00010 0.00000 0.00173 0.00173 1.39971 A45 1.60236 -0.00005 0.00000 -0.00049 -0.00049 1.60188 A46 2.26010 0.00003 0.00000 -0.00002 -0.00002 2.26008 A47 1.88229 -0.00004 0.00000 0.00002 0.00002 1.88230 A48 2.13709 0.00001 0.00000 0.00008 0.00008 2.13717 A49 1.89222 0.00002 0.00000 -0.00001 -0.00001 1.89221 A50 2.35375 0.00000 0.00000 0.00005 0.00005 2.35380 A51 2.03722 -0.00003 0.00000 -0.00004 -0.00004 2.03718 A52 1.89216 -0.00002 0.00000 -0.00003 -0.00003 1.89213 A53 2.35439 -0.00003 0.00000 0.00002 0.00002 2.35441 A54 2.03663 0.00004 0.00000 0.00001 0.00001 2.03664 A55 1.87569 0.00000 0.00000 0.00002 0.00002 1.87571 D1 -0.85454 0.00000 0.00000 0.00858 0.00858 -0.84596 D2 2.24218 0.00004 0.00000 0.01015 0.01015 2.25233 D3 1.05841 -0.00003 0.00000 0.01085 0.01085 1.06926 D4 1.16939 0.00001 0.00000 0.00842 0.00842 1.17781 D5 -2.01708 0.00005 0.00000 0.00999 0.00999 -2.00709 D6 3.08233 -0.00002 0.00000 0.01069 0.01069 3.09302 D7 -3.00528 0.00003 0.00000 0.00794 0.00795 -2.99734 D8 0.09144 0.00006 0.00000 0.00951 0.00951 0.10095 D9 -1.09234 0.00000 0.00000 0.01021 0.01021 -1.08212 D10 0.09599 0.00001 0.00000 -0.01611 -0.01611 0.07987 D11 2.19109 -0.00003 0.00000 -0.01636 -0.01637 2.17472 D12 -2.08293 0.00001 0.00000 -0.01605 -0.01605 -2.09897 D13 -1.99268 -0.00001 0.00000 -0.01653 -0.01653 -2.00921 D14 0.10243 -0.00005 0.00000 -0.01678 -0.01678 0.08565 D15 2.11159 -0.00001 0.00000 -0.01647 -0.01646 2.09513 D16 2.27611 0.00004 0.00000 -0.01625 -0.01625 2.25986 D17 -1.91197 0.00000 0.00000 -0.01650 -0.01651 -1.92848 D18 0.09719 0.00004 0.00000 -0.01618 -0.01618 0.08101 D19 2.92280 0.00000 0.00000 0.00785 0.00784 2.93064 D20 -1.25545 0.00000 0.00000 0.00827 0.00827 -1.24718 D21 0.76307 0.00000 0.00000 0.00834 0.00834 0.77141 D22 -0.17326 -0.00003 0.00000 0.00627 0.00627 -0.16700 D23 1.93168 -0.00004 0.00000 0.00669 0.00670 1.93837 D24 -2.33299 -0.00004 0.00000 0.00676 0.00676 -2.32622 D25 0.87263 0.00001 0.00000 0.00961 0.00961 0.88224 D26 2.97756 0.00000 0.00000 0.01003 0.01004 2.98760 D27 -1.28710 0.00000 0.00000 0.01010 0.01010 -1.27699 D28 2.99655 0.00004 0.00000 -0.00002 -0.00001 2.99654 D29 -1.04877 0.00005 0.00000 -0.00013 -0.00012 -1.04889 D30 0.85588 0.00010 0.00000 -0.00079 -0.00078 0.85510 D31 -1.12366 -0.00002 0.00000 0.00084 0.00083 -1.12283 D32 1.11420 -0.00001 0.00000 0.00072 0.00072 1.11492 D33 3.01886 0.00004 0.00000 0.00006 0.00005 3.01891 D34 1.01368 -0.00002 0.00000 -0.00126 -0.00126 1.01242 D35 -3.03164 -0.00001 0.00000 -0.00137 -0.00137 -3.03301 D36 -1.12698 0.00004 0.00000 -0.00204 -0.00204 -1.12902 D37 0.74025 0.00002 0.00000 0.00912 0.00911 0.74936 D38 -1.28456 0.00004 0.00000 0.00897 0.00897 -1.27558 D39 2.89863 0.00005 0.00000 0.00822 0.00821 2.90684 D40 -2.37021 0.00005 0.00000 0.01168 0.01168 -2.35853 D41 1.88817 0.00007 0.00000 0.01153 0.01154 1.89971 D42 -0.21183 0.00008 0.00000 0.01078 0.01078 -0.20105 D43 -1.19413 0.00002 0.00000 0.01060 0.01059 -1.18354 D44 3.06425 0.00004 0.00000 0.01045 0.01045 3.07470 D45 0.96424 0.00005 0.00000 0.00969 0.00969 0.97394 D46 -0.83069 -0.00002 0.00000 0.00781 0.00781 -0.82288 D47 -2.98544 -0.00002 0.00000 0.00755 0.00756 -2.97788 D48 1.18932 -0.00002 0.00000 0.00805 0.00805 1.19737 D49 2.27934 -0.00005 0.00000 0.00520 0.00520 2.28454 D50 0.12459 -0.00005 0.00000 0.00495 0.00495 0.12954 D51 -1.98384 -0.00005 0.00000 0.00545 0.00544 -1.97839 D52 1.20205 0.00000 0.00000 0.01044 0.01044 1.21249 D53 -0.95271 0.00001 0.00000 0.01019 0.01019 -0.94252 D54 -3.06113 0.00001 0.00000 0.01069 0.01068 -3.05045 D55 1.02667 0.00001 0.00000 0.00063 0.00062 1.02728 D56 -3.01465 0.00002 0.00000 0.00098 0.00097 -3.01368 D57 -0.87415 0.00005 0.00000 0.00102 0.00101 -0.87313 D58 -1.14555 -0.00001 0.00000 0.00021 0.00023 -1.14532 D59 1.09633 0.00000 0.00000 0.00056 0.00057 1.09690 D60 -3.04636 0.00003 0.00000 0.00061 0.00062 -3.04574 D61 3.02459 -0.00004 0.00000 -0.00200 -0.00201 3.02258 D62 -1.01673 -0.00004 0.00000 -0.00166 -0.00166 -1.01839 D63 1.12377 -0.00001 0.00000 -0.00161 -0.00161 1.12216 D64 0.07497 -0.00002 0.00000 -0.01570 -0.01570 0.05928 D65 2.25909 -0.00002 0.00000 -0.01602 -0.01602 2.24308 D66 -2.01390 -0.00002 0.00000 -0.01632 -0.01632 -2.03022 D67 -2.10891 -0.00002 0.00000 -0.01585 -0.01585 -2.12476 D68 0.07521 -0.00001 0.00000 -0.01617 -0.01617 0.05904 D69 2.08541 -0.00001 0.00000 -0.01648 -0.01648 2.06893 D70 2.16608 -0.00002 0.00000 -0.01603 -0.01603 2.15005 D71 -1.93298 -0.00001 0.00000 -0.01635 -0.01635 -1.94934 D72 0.07721 -0.00001 0.00000 -0.01666 -0.01666 0.06056 D73 0.02033 0.00000 0.00000 -0.00171 -0.00171 0.01862 D74 -1.52753 0.00004 0.00000 -0.00204 -0.00204 -1.52957 D75 1.70636 -0.00002 0.00000 -0.00308 -0.00308 1.70328 D76 1.54861 0.00001 0.00000 0.00058 0.00058 1.54918 D77 0.00074 0.00005 0.00000 0.00025 0.00025 0.00099 D78 -3.04855 -0.00001 0.00000 -0.00079 -0.00079 -3.04934 D79 -1.67922 -0.00009 0.00000 0.00114 0.00114 -1.67808 D80 3.05610 -0.00005 0.00000 0.00082 0.00082 3.05692 D81 0.00681 -0.00011 0.00000 -0.00022 -0.00022 0.00659 D82 -1.86223 0.00016 0.00000 -0.00078 -0.00078 -1.86301 D83 1.27511 0.00013 0.00000 -0.00119 -0.00118 1.27392 D84 3.05222 0.00001 0.00000 0.00100 0.00100 3.05323 D85 -0.09363 -0.00003 0.00000 0.00060 0.00060 -0.09303 D86 -0.01049 0.00010 0.00000 0.00050 0.00050 -0.00999 D87 3.12685 0.00006 0.00000 0.00009 0.00009 3.12694 D88 1.83904 0.00018 0.00000 -0.00280 -0.00280 1.83624 D89 -1.30175 0.00013 0.00000 -0.00275 -0.00276 -1.30450 D90 -0.00099 0.00009 0.00000 -0.00012 -0.00012 -0.00111 D91 3.14141 0.00004 0.00000 -0.00008 -0.00007 3.14133 D92 -3.05819 0.00003 0.00000 -0.00106 -0.00106 -3.05926 D93 0.08420 -0.00002 0.00000 -0.00102 -0.00102 0.08318 D94 -0.00560 -0.00002 0.00000 0.00043 0.00043 -0.00517 D95 3.13535 0.00002 0.00000 0.00039 0.00039 3.13575 D96 0.00968 -0.00004 0.00000 -0.00056 -0.00056 0.00912 D97 -3.12853 -0.00001 0.00000 -0.00024 -0.00024 -3.12877 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.030197 0.001800 NO RMS Displacement 0.007210 0.001200 NO Predicted change in Energy=-1.824513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714395 -0.805957 -0.631960 2 6 0 1.541844 -1.319265 0.030128 3 6 0 1.578228 1.360205 -0.040880 4 6 0 2.702805 0.774458 -0.727374 5 1 0 3.639617 -1.041475 -0.036670 6 1 0 2.841187 -1.235542 -1.658266 7 1 0 3.671190 1.084310 -0.245758 8 1 0 2.738716 1.084367 -1.803522 9 6 0 1.137679 -0.733439 1.282847 10 1 0 0.111085 -1.058896 1.587501 11 1 0 1.849675 -1.018455 2.106012 12 6 0 1.204160 0.852298 1.253819 13 1 0 0.226417 1.268344 1.604667 14 1 0 1.986636 1.106107 2.021449 15 1 0 1.003810 2.159401 -0.522507 16 1 0 0.953543 -2.113530 -0.442242 17 6 0 -0.661723 -0.649405 -1.331526 18 1 0 -1.074930 -1.332188 -0.589712 19 6 0 -0.656835 0.709640 -1.347167 20 1 0 -1.064249 1.412483 -0.621040 21 6 0 -0.078613 1.149992 -2.650578 22 6 0 -0.078348 -1.123793 -2.620369 23 8 0 0.257158 0.003232 -3.399030 24 8 0 0.149783 2.229078 -3.169059 25 8 0 0.157532 -2.215631 -3.107588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441083 0.000000 3 C 2.516447 2.680657 0.000000 4 C 1.583335 2.511039 1.441889 0.000000 5 H 1.125111 2.117140 3.165029 2.156920 0.000000 6 H 1.119788 2.132129 3.308913 2.219417 1.817891 7 H 2.153536 3.222949 2.120986 1.125047 2.136276 8 H 2.224067 3.251495 2.128315 1.120459 2.907335 9 C 2.481486 1.440780 2.515886 2.960466 2.845295 10 H 3.430336 2.130792 3.264381 3.928975 3.884427 11 H 2.879129 2.120033 3.215720 3.459833 2.792044 12 C 2.930321 2.515381 1.440188 2.485382 3.344128 13 H 3.936401 3.302309 2.131585 3.437271 4.436123 14 H 3.350552 3.169484 2.117680 2.859881 3.402985 15 H 3.425117 3.563145 1.095735 2.201504 4.174821 16 H 2.201441 1.095486 3.552205 3.388466 2.920409 17 C 3.451387 2.675541 3.274398 3.703031 4.509090 18 H 3.825923 2.689214 3.819612 4.327608 4.755767 19 C 3.764804 3.293568 2.669293 3.416947 4.821132 20 H 4.381752 3.831213 2.705921 3.822183 5.337580 21 C 3.962505 3.988646 3.098360 3.402356 5.045818 22 C 3.442993 3.112614 3.945662 3.862849 4.528305 23 O 3.788070 3.893397 3.855356 3.703205 4.882408 24 O 4.714397 4.976280 3.546956 3.820427 5.717283 25 O 3.827984 3.544721 4.920332 4.591783 4.788956 6 7 8 9 10 6 H 0.000000 7 H 2.840034 0.000000 8 H 2.326710 1.815526 0.000000 9 C 3.435723 3.472682 3.923444 0.000000 10 H 4.244958 4.541863 4.795525 1.119211 0.000000 11 H 3.898719 3.642851 4.527330 1.125065 1.814714 12 C 3.939439 2.896342 3.428711 1.587396 2.226841 13 H 4.873726 3.914640 4.238071 2.222860 2.330159 14 H 4.444534 2.824611 3.898270 2.156430 2.897109 15 H 4.023872 2.889174 2.409689 3.412587 3.950510 16 H 2.410971 4.201237 3.907234 2.216865 2.437590 17 C 3.566608 4.791533 3.846002 3.174879 3.047233 18 H 4.060434 5.336986 4.675144 2.959834 2.494308 19 C 4.014558 4.481661 3.446513 3.495674 3.511367 20 H 4.831181 4.761609 3.996057 3.616387 3.516643 21 C 3.898807 4.455165 2.942644 4.527528 4.782937 22 C 3.076007 4.957169 3.671384 4.106847 4.212631 23 O 3.352913 4.771526 3.142074 4.820578 5.100484 24 O 4.640016 4.717678 3.142869 5.438006 5.782485 25 O 3.203609 5.605842 4.387834 4.736401 4.835706 11 12 13 14 15 11 H 0.000000 12 C 2.154679 0.000000 13 H 2.848818 1.119004 0.000000 14 H 2.130651 1.125142 1.816150 0.000000 15 H 4.209913 2.214496 2.433760 2.923541 0.000000 16 H 2.914762 3.425722 4.019406 4.183673 4.273981 17 C 4.273170 3.524293 3.617704 4.619315 3.364210 18 H 3.989820 3.655795 3.643016 4.704958 4.064095 19 C 4.603624 3.201372 3.131391 4.300314 2.353639 20 H 4.673032 2.995761 2.576891 4.047780 2.201015 21 C 5.571858 4.120491 4.267804 5.108328 2.592148 22 C 5.105589 4.534214 4.864784 5.548251 4.043693 23 O 5.821120 4.823560 5.161243 5.795604 3.671640 24 O 6.423588 4.750693 4.870045 5.619295 2.781808 25 O 5.610543 5.434105 5.860731 6.378604 5.151673 16 17 18 19 20 16 H 0.000000 17 C 2.354479 0.000000 18 H 2.178749 1.089596 0.000000 19 C 3.373796 1.359144 2.217567 0.000000 20 H 4.066476 2.217702 2.744870 1.089603 0.000000 21 C 4.073411 2.306024 3.376542 1.492357 2.271432 22 C 2.605497 1.492141 2.271601 2.305898 3.376686 23 O 3.702463 2.354750 3.383795 2.354684 3.383687 24 O 5.190357 3.510090 4.564599 2.505716 2.938214 25 O 2.783546 2.505720 2.939240 3.509912 4.564962 21 22 23 24 25 21 C 0.000000 22 C 2.273986 0.000000 23 O 1.409958 1.410341 0.000000 24 O 1.218775 3.405121 2.240269 0.000000 25 O 3.404709 1.218660 2.240137 4.445141 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383054 0.815869 1.437228 2 6 0 1.448473 1.329875 0.092521 3 6 0 1.387733 -1.349367 0.154950 4 6 0 1.284547 -0.764086 1.468664 5 1 0 2.332554 1.046095 1.995190 6 1 0 0.526158 1.249415 2.013155 7 1 0 2.149215 -1.078870 2.115959 8 1 0 0.338417 -1.069541 1.985349 9 6 0 2.381727 0.739962 -0.833161 10 1 0 2.192847 1.067196 -1.886667 11 1 0 3.438846 1.019358 -0.568189 12 6 0 2.377633 -0.845830 -0.761942 13 1 0 2.248199 -1.260430 -1.793215 14 1 0 3.414165 -1.105227 -0.409439 15 1 0 0.694867 -2.144794 -0.141474 16 1 0 0.765788 2.127890 -0.219251 17 6 0 -0.763367 0.672384 -1.261727 18 1 0 -0.283786 1.353252 -1.964323 19 6 0 -0.782098 -0.686592 -1.251354 20 1 0 -0.321018 -1.391281 -1.942768 21 6 0 -1.687449 -1.123149 -0.148227 22 6 0 -1.648700 1.150477 -0.159866 23 8 0 -2.198461 0.025761 0.489625 24 8 0 -2.052949 -2.200708 0.288452 25 8 0 -1.971786 2.243658 0.271068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1507634 0.7203876 0.5910472 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3963991026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000268 0.000042 0.000542 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.696744776468E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009866 0.000029184 0.000036420 2 6 -0.000088691 0.000048533 -0.000126271 3 6 -0.000003261 0.000144121 0.000028749 4 6 -0.000016416 0.000002587 -0.000022581 5 1 0.000032117 -0.000030143 -0.000062390 6 1 0.000046036 0.000093992 0.000072993 7 1 -0.000029380 -0.000059520 0.000096007 8 1 0.000024575 0.000101064 -0.000036839 9 6 -0.000018852 0.000038042 -0.000011991 10 1 -0.000000914 0.000006245 0.000002968 11 1 -0.000001070 -0.000007740 -0.000000685 12 6 0.000032175 -0.000001600 0.000018131 13 1 0.000013177 0.000021363 0.000008278 14 1 0.000012199 -0.000024817 -0.000003517 15 1 -0.000086367 -0.000122897 -0.000098729 16 1 0.000056125 -0.000102255 0.000111552 17 6 0.000222336 -0.000028026 0.000057691 18 1 -0.000080612 0.000001866 -0.000039033 19 6 -0.000075206 -0.000042427 0.000000843 20 1 0.000066497 0.000012434 0.000021309 21 6 0.000079348 0.000045773 0.000016297 22 6 -0.000138654 0.000058329 -0.000044244 23 8 -0.000024243 0.000005575 -0.000022723 24 8 0.000062574 -0.000074545 0.000062448 25 8 -0.000093358 -0.000115140 -0.000064685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222336 RMS 0.000064288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197434 RMS 0.000047137 Search for a saddle point. Step number 104 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00576 0.00022 0.00180 0.00271 0.00420 Eigenvalues --- 0.00867 0.01051 0.01480 0.01922 0.02093 Eigenvalues --- 0.02345 0.02624 0.03089 0.03177 0.03403 Eigenvalues --- 0.03668 0.03730 0.03844 0.04042 0.04477 Eigenvalues --- 0.04555 0.04878 0.05039 0.05410 0.05674 Eigenvalues --- 0.06096 0.06384 0.06562 0.06898 0.07142 Eigenvalues --- 0.07534 0.07778 0.08507 0.09285 0.09957 Eigenvalues --- 0.11083 0.12589 0.12989 0.14570 0.16731 Eigenvalues --- 0.17311 0.18797 0.22457 0.26404 0.28761 Eigenvalues --- 0.31064 0.31637 0.31764 0.31965 0.33016 Eigenvalues --- 0.33650 0.34170 0.34940 0.35279 0.35395 Eigenvalues --- 0.35845 0.36907 0.37762 0.38785 0.39331 Eigenvalues --- 0.42326 0.46536 0.46792 0.47873 0.56999 Eigenvalues --- 0.60241 0.72126 1.18809 1.20287 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D41 D49 1 -0.56204 -0.37665 0.23037 -0.22417 0.22193 D40 D50 D42 A18 A12 1 -0.20714 0.19126 -0.19017 0.18935 0.11975 RFO step: Lambda0=2.519577578D-08 Lambda=-2.65698976D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00610734 RMS(Int)= 0.00002277 Iteration 2 RMS(Cart)= 0.00002767 RMS(Int)= 0.00000622 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72325 0.00011 0.00000 -0.00001 -0.00001 2.72325 R2 2.99207 0.00000 0.00000 0.00023 0.00023 2.99230 R3 2.12615 0.00000 0.00000 -0.00001 -0.00001 2.12614 R4 2.11609 -0.00010 0.00000 0.00009 0.00009 2.11619 R5 2.72268 0.00001 0.00000 -0.00023 -0.00023 2.72245 R6 2.07017 0.00000 0.00000 0.00001 0.00001 2.07018 R7 5.05604 0.00010 0.00000 -0.00128 -0.00127 5.05477 R8 2.72478 -0.00008 0.00000 -0.00033 -0.00033 2.72445 R9 2.72156 -0.00001 0.00000 -0.00004 -0.00004 2.72152 R10 2.07064 0.00000 0.00000 0.00005 0.00005 2.07069 R11 5.04423 -0.00010 0.00000 0.00441 0.00441 5.04864 R12 2.12603 0.00000 0.00000 -0.00003 -0.00003 2.12600 R13 2.11736 0.00006 0.00000 -0.00013 -0.00013 2.11723 R14 2.11500 0.00000 0.00000 -0.00008 -0.00008 2.11492 R15 2.12607 0.00000 0.00000 0.00002 0.00002 2.12609 R16 2.99974 -0.00003 0.00000 0.00033 0.00033 3.00007 R17 2.11461 0.00000 0.00000 0.00008 0.00008 2.11469 R18 2.12621 0.00000 0.00000 -0.00007 -0.00007 2.12614 R19 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R20 2.56841 0.00002 0.00000 -0.00015 -0.00015 2.56826 R21 2.81974 0.00001 0.00000 0.00007 0.00007 2.81981 R22 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R23 2.82015 0.00000 0.00000 0.00004 0.00004 2.82019 R24 2.66444 0.00002 0.00000 0.00009 0.00009 2.66453 R25 2.30315 -0.00008 0.00000 -0.00004 -0.00004 2.30311 R26 2.66516 0.00000 0.00000 -0.00008 -0.00008 2.66508 R27 2.30293 0.00011 0.00000 0.00001 0.00001 2.30295 A1 1.95764 -0.00001 0.00000 0.00071 0.00068 1.95832 A2 1.92992 0.00002 0.00000 0.00027 0.00028 1.93020 A3 1.95688 0.00006 0.00000 -0.00072 -0.00071 1.95617 A4 1.82022 0.00001 0.00000 -0.00068 -0.00067 1.81955 A5 1.90553 -0.00004 0.00000 0.00044 0.00045 1.90599 A6 1.88757 -0.00003 0.00000 -0.00003 -0.00003 1.88754 A7 2.07474 -0.00006 0.00000 0.00037 0.00036 2.07510 A8 2.09105 0.00007 0.00000 -0.00053 -0.00053 2.09053 A9 1.92530 0.00004 0.00000 -0.00266 -0.00267 1.92264 A10 2.11656 -0.00001 0.00000 0.00022 0.00022 2.11678 A11 1.68068 -0.00001 0.00000 0.00263 0.00264 1.68332 A12 1.06990 0.00003 0.00000 0.00104 0.00105 1.07094 A13 2.07982 0.00000 0.00000 0.00042 0.00041 2.08023 A14 2.08966 -0.00001 0.00000 -0.00054 -0.00053 2.08913 A15 1.89764 0.00004 0.00000 0.00351 0.00350 1.90114 A16 2.11321 0.00001 0.00000 0.00003 0.00003 2.11324 A17 1.70773 -0.00002 0.00000 -0.00339 -0.00339 1.70434 A18 1.07436 -0.00002 0.00000 -0.00254 -0.00254 1.07182 A19 1.96330 0.00001 0.00000 -0.00023 -0.00026 1.96304 A20 1.81605 -0.00001 0.00000 0.00031 0.00032 1.81638 A21 1.91105 0.00003 0.00000 -0.00067 -0.00065 1.91040 A22 1.93439 -0.00003 0.00000 -0.00014 -0.00014 1.93425 A23 1.94971 -0.00002 0.00000 0.00034 0.00035 1.95006 A24 1.88325 0.00002 0.00000 0.00040 0.00039 1.88364 A25 1.95599 -0.00001 0.00000 0.00040 0.00041 1.95640 A26 1.93438 0.00000 0.00000 -0.00040 -0.00039 1.93399 A27 1.95900 0.00002 0.00000 0.00021 0.00018 1.95919 A28 1.88352 0.00000 0.00000 0.00032 0.00032 1.88384 A29 1.91121 0.00000 0.00000 -0.00061 -0.00060 1.91061 A30 1.81310 -0.00002 0.00000 0.00005 0.00006 1.81316 A31 1.96018 0.00000 0.00000 0.00005 0.00002 1.96019 A32 1.95809 0.00001 0.00000 -0.00049 -0.00048 1.95761 A33 1.93173 -0.00001 0.00000 0.00056 0.00057 1.93230 A34 1.90613 -0.00001 0.00000 0.00029 0.00030 1.90643 A35 1.81522 0.00001 0.00000 -0.00013 -0.00012 1.81510 A36 1.88586 0.00000 0.00000 -0.00027 -0.00027 1.88559 A37 1.37857 0.00007 0.00000 0.00022 0.00022 1.37879 A38 1.82683 -0.00012 0.00000 0.00164 0.00163 1.82846 A39 1.60880 0.00013 0.00000 -0.00274 -0.00274 1.60606 A40 2.25983 -0.00001 0.00000 -0.00015 -0.00014 2.25968 A41 2.13779 -0.00002 0.00000 0.00017 0.00017 2.13796 A42 1.88237 0.00002 0.00000 0.00004 0.00004 1.88241 A43 1.81428 0.00011 0.00000 -0.00174 -0.00175 1.81253 A44 1.39971 -0.00012 0.00000 0.00103 0.00103 1.40074 A45 1.60188 -0.00001 0.00000 -0.00044 -0.00044 1.60144 A46 2.26008 0.00003 0.00000 0.00002 0.00002 2.26010 A47 1.88230 -0.00003 0.00000 0.00003 0.00003 1.88233 A48 2.13717 0.00001 0.00000 0.00004 0.00004 2.13721 A49 1.89221 0.00002 0.00000 -0.00006 -0.00006 1.89215 A50 2.35380 0.00000 0.00000 0.00010 0.00010 2.35390 A51 2.03718 -0.00002 0.00000 -0.00004 -0.00004 2.03714 A52 1.89213 -0.00001 0.00000 -0.00003 -0.00003 1.89210 A53 2.35441 -0.00003 0.00000 0.00000 0.00000 2.35441 A54 2.03664 0.00004 0.00000 0.00003 0.00003 2.03667 A55 1.87571 -0.00001 0.00000 0.00003 0.00003 1.87574 D1 -0.84596 0.00000 0.00000 0.00778 0.00779 -0.83817 D2 2.25233 0.00004 0.00000 0.00935 0.00936 2.26169 D3 1.06926 -0.00002 0.00000 0.00947 0.00947 1.07873 D4 1.17781 0.00001 0.00000 0.00755 0.00755 1.18535 D5 -2.00709 0.00005 0.00000 0.00912 0.00912 -1.99797 D6 3.09302 -0.00001 0.00000 0.00924 0.00923 3.10225 D7 -2.99734 0.00002 0.00000 0.00721 0.00722 -2.99012 D8 0.10095 0.00006 0.00000 0.00879 0.00879 0.10974 D9 -1.08212 0.00000 0.00000 0.00890 0.00891 -1.07322 D10 0.07987 0.00001 0.00000 -0.01394 -0.01394 0.06593 D11 2.17472 -0.00003 0.00000 -0.01404 -0.01404 2.16068 D12 -2.09897 0.00000 0.00000 -0.01371 -0.01371 -2.11269 D13 -2.00921 -0.00001 0.00000 -0.01422 -0.01422 -2.02343 D14 0.08565 -0.00005 0.00000 -0.01432 -0.01432 0.07132 D15 2.09513 -0.00002 0.00000 -0.01400 -0.01399 2.08114 D16 2.25986 0.00004 0.00000 -0.01405 -0.01405 2.24581 D17 -1.92848 0.00001 0.00000 -0.01414 -0.01415 -1.94262 D18 0.08101 0.00004 0.00000 -0.01382 -0.01382 0.06719 D19 2.93064 0.00001 0.00000 0.00608 0.00608 2.93672 D20 -1.24718 0.00001 0.00000 0.00649 0.00649 -1.24069 D21 0.77141 0.00000 0.00000 0.00643 0.00642 0.77783 D22 -0.16700 -0.00003 0.00000 0.00451 0.00450 -0.16249 D23 1.93837 -0.00003 0.00000 0.00491 0.00491 1.94329 D24 -2.32622 -0.00004 0.00000 0.00485 0.00485 -2.32138 D25 0.88224 -0.00001 0.00000 0.00738 0.00738 0.88961 D26 2.98760 -0.00001 0.00000 0.00778 0.00779 2.99539 D27 -1.27699 -0.00001 0.00000 0.00772 0.00772 -1.26927 D28 2.99654 0.00005 0.00000 0.00052 0.00053 2.99707 D29 -1.04889 0.00005 0.00000 0.00034 0.00035 -1.04854 D30 0.85510 0.00010 0.00000 -0.00020 -0.00019 0.85491 D31 -1.12283 -0.00001 0.00000 0.00129 0.00129 -1.12155 D32 1.11492 -0.00001 0.00000 0.00111 0.00111 1.11603 D33 3.01891 0.00004 0.00000 0.00057 0.00057 3.01948 D34 1.01242 -0.00003 0.00000 -0.00020 -0.00020 1.01222 D35 -3.03301 -0.00002 0.00000 -0.00038 -0.00037 -3.03339 D36 -1.12902 0.00003 0.00000 -0.00092 -0.00092 -1.12994 D37 0.74936 0.00003 0.00000 0.00798 0.00798 0.75734 D38 -1.27558 0.00005 0.00000 0.00783 0.00783 -1.26776 D39 2.90684 0.00005 0.00000 0.00719 0.00718 2.91402 D40 -2.35853 0.00004 0.00000 0.01089 0.01089 -2.34764 D41 1.89971 0.00006 0.00000 0.01074 0.01074 1.91045 D42 -0.20105 0.00007 0.00000 0.01010 0.01010 -0.19096 D43 -1.18354 0.00003 0.00000 0.00955 0.00954 -1.17400 D44 3.07470 0.00005 0.00000 0.00939 0.00939 3.08409 D45 0.97394 0.00006 0.00000 0.00875 0.00875 0.98269 D46 -0.82288 -0.00003 0.00000 0.00626 0.00627 -0.81661 D47 -2.97788 -0.00003 0.00000 0.00622 0.00622 -2.97166 D48 1.19737 -0.00003 0.00000 0.00650 0.00650 1.20387 D49 2.28454 -0.00005 0.00000 0.00330 0.00330 2.28785 D50 0.12954 -0.00004 0.00000 0.00325 0.00326 0.13280 D51 -1.97839 -0.00004 0.00000 0.00353 0.00353 -1.97486 D52 1.21249 0.00000 0.00000 0.00839 0.00838 1.22087 D53 -0.94252 0.00000 0.00000 0.00834 0.00834 -0.93418 D54 -3.05045 0.00000 0.00000 0.00862 0.00861 -3.04184 D55 1.02728 0.00001 0.00000 0.00063 0.00063 1.02791 D56 -3.01368 0.00001 0.00000 0.00088 0.00088 -3.01280 D57 -0.87313 0.00003 0.00000 0.00093 0.00092 -0.87221 D58 -1.14532 0.00000 0.00000 0.00048 0.00048 -1.14484 D59 1.09690 0.00001 0.00000 0.00072 0.00073 1.09763 D60 -3.04574 0.00002 0.00000 0.00077 0.00078 -3.04496 D61 3.02258 -0.00002 0.00000 -0.00185 -0.00186 3.02072 D62 -1.01839 -0.00002 0.00000 -0.00161 -0.00161 -1.01999 D63 1.12216 0.00000 0.00000 -0.00156 -0.00156 1.12060 D64 0.05928 -0.00001 0.00000 -0.01279 -0.01279 0.04649 D65 2.24308 -0.00001 0.00000 -0.01317 -0.01317 2.22990 D66 -2.03022 -0.00001 0.00000 -0.01341 -0.01341 -2.04363 D67 -2.12476 -0.00001 0.00000 -0.01300 -0.01300 -2.13776 D68 0.05904 -0.00001 0.00000 -0.01338 -0.01338 0.04566 D69 2.06893 -0.00001 0.00000 -0.01362 -0.01362 2.05531 D70 2.15005 -0.00001 0.00000 -0.01313 -0.01313 2.13692 D71 -1.94934 0.00000 0.00000 -0.01351 -0.01351 -1.96285 D72 0.06056 0.00000 0.00000 -0.01375 -0.01375 0.04681 D73 0.01862 -0.00001 0.00000 -0.00179 -0.00179 0.01683 D74 -1.52957 0.00005 0.00000 -0.00172 -0.00172 -1.53130 D75 1.70328 0.00001 0.00000 -0.00287 -0.00287 1.70041 D76 1.54918 -0.00001 0.00000 -0.00021 -0.00021 1.54897 D77 0.00099 0.00005 0.00000 -0.00014 -0.00014 0.00085 D78 -3.04934 0.00001 0.00000 -0.00129 -0.00129 -3.05063 D79 -1.67808 -0.00012 0.00000 0.00061 0.00061 -1.67747 D80 3.05692 -0.00006 0.00000 0.00068 0.00068 3.05759 D81 0.00659 -0.00010 0.00000 -0.00047 -0.00047 0.00611 D82 -1.86301 0.00016 0.00000 -0.00014 -0.00013 -1.86314 D83 1.27392 0.00014 0.00000 -0.00029 -0.00028 1.27364 D84 3.05323 -0.00001 0.00000 0.00138 0.00138 3.05461 D85 -0.09303 -0.00003 0.00000 0.00123 0.00123 -0.09180 D86 -0.00999 0.00008 0.00000 0.00065 0.00065 -0.00934 D87 3.12694 0.00007 0.00000 0.00050 0.00050 3.12744 D88 1.83624 0.00020 0.00000 -0.00184 -0.00185 1.83439 D89 -1.30450 0.00014 0.00000 -0.00159 -0.00159 -1.30610 D90 -0.00111 0.00008 0.00000 0.00015 0.00015 -0.00096 D91 3.14133 0.00002 0.00000 0.00040 0.00040 -3.14145 D92 -3.05926 0.00004 0.00000 -0.00090 -0.00090 -3.06016 D93 0.08318 -0.00001 0.00000 -0.00065 -0.00065 0.08253 D94 -0.00517 -0.00003 0.00000 0.00027 0.00026 -0.00491 D95 3.13575 0.00002 0.00000 0.00007 0.00006 3.13581 D96 0.00912 -0.00003 0.00000 -0.00055 -0.00055 0.00857 D97 -3.12877 -0.00002 0.00000 -0.00043 -0.00043 -3.12920 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.025769 0.001800 NO RMS Displacement 0.006107 0.001200 NO Predicted change in Energy=-1.324292D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.711181 -0.805920 -0.637536 2 6 0 1.541098 -1.318924 0.029129 3 6 0 1.579200 1.360494 -0.040469 4 6 0 2.706353 0.775235 -0.722779 5 1 0 3.639630 -1.048823 -0.050306 6 1 0 2.828847 -1.229982 -1.667275 7 1 0 3.672331 1.078542 -0.232283 8 1 0 2.750878 1.091227 -1.796765 9 6 0 1.141966 -0.733779 1.283636 10 1 0 0.119023 -1.063738 1.595486 11 1 0 1.861037 -1.014219 2.102224 12 6 0 1.199789 0.852435 1.252590 13 1 0 0.217482 1.263865 1.596196 14 1 0 1.975470 1.111652 2.025236 15 1 0 1.005189 2.157897 -0.525607 16 1 0 0.951687 -2.113753 -0.440916 17 6 0 -0.662833 -0.647843 -1.330006 18 1 0 -1.076195 -1.329114 -0.586882 19 6 0 -0.658096 0.711091 -1.348278 20 1 0 -1.065863 1.415310 -0.623687 21 6 0 -0.077924 1.149034 -2.651658 22 6 0 -0.078021 -1.124724 -2.617322 23 8 0 0.258963 0.000801 -3.397439 24 8 0 0.151471 2.227082 -3.171801 25 8 0 0.158101 -2.217510 -3.102312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441079 0.000000 3 C 2.516192 2.680593 0.000000 4 C 1.583459 2.511710 1.441717 0.000000 5 H 1.125103 2.117333 3.170217 2.156482 0.000000 6 H 1.119838 2.131665 3.304343 2.219904 1.817904 7 H 2.153889 3.218437 2.120728 1.125032 2.135385 8 H 2.223635 3.256729 2.128358 1.120392 2.901691 9 C 2.481641 1.440656 2.516030 2.958062 2.849031 10 H 3.431056 2.130938 3.268848 3.930706 3.886326 11 H 2.876181 2.119653 3.210892 3.449253 2.792486 12 C 2.933773 2.515581 1.440166 2.485513 3.356358 13 H 3.936001 3.298251 2.131264 3.436697 4.446413 14 H 3.362843 3.175032 2.118040 2.863382 3.427091 15 H 3.421571 3.561351 1.095764 2.201043 4.177229 16 H 2.201114 1.095491 3.553100 3.391835 2.917480 17 C 3.447967 2.674867 3.274604 3.707464 4.506618 18 H 3.823678 2.688828 3.818858 4.330637 4.754522 19 C 3.762779 3.294642 2.671625 3.422700 4.822082 20 H 4.381794 3.833856 2.709152 3.827418 5.342507 21 C 3.956973 3.987313 3.099852 3.407711 5.041608 22 C 3.435235 3.108531 3.944979 3.866765 4.518436 23 O 3.779052 3.889333 3.855001 3.707191 4.871746 24 O 4.708897 4.975056 3.548890 3.825309 5.713364 25 O 3.819152 3.539218 4.918995 4.594811 4.775104 6 7 8 9 10 6 H 0.000000 7 H 2.846042 0.000000 8 H 2.326125 1.815721 0.000000 9 C 3.435064 3.461975 3.925317 0.000000 10 H 4.244573 4.533884 4.803947 1.119168 0.000000 11 H 3.897735 3.620823 4.519606 1.125076 1.814896 12 C 3.939023 2.892998 3.429499 1.587571 2.226511 13 H 4.867109 3.913268 4.237934 2.223274 2.329684 14 H 4.454901 2.824328 3.899919 2.156459 2.891955 15 H 4.013336 2.892178 2.408539 3.413775 3.957684 16 H 2.410132 4.199545 3.917564 2.216893 2.437785 17 C 3.555906 4.793647 3.859488 3.177391 3.056595 18 H 4.052953 5.335827 4.687041 2.962009 2.502339 19 C 4.003535 4.486988 3.459298 3.500692 3.524156 20 H 4.822387 4.766246 4.006077 3.623669 3.531907 21 C 3.883046 4.463492 2.955724 4.529863 4.793055 22 C 3.059992 4.960639 3.685976 4.105932 4.217855 23 O 3.333556 4.778160 3.156077 4.819934 5.107067 24 O 4.624201 4.728252 3.152428 5.440469 5.792890 25 O 3.188640 5.608105 4.401668 4.733497 4.837565 11 12 13 14 15 11 H 0.000000 12 C 2.154883 0.000000 13 H 2.854296 1.119048 0.000000 14 H 2.130340 1.125103 1.815976 0.000000 15 H 4.207171 2.214517 2.433480 2.922820 0.000000 16 H 2.916068 3.424585 4.012130 4.187275 4.272825 17 C 4.276021 3.519943 3.604475 4.616722 3.361776 18 H 3.994719 3.650057 3.628080 4.700336 4.061423 19 C 4.607460 3.199411 3.121238 4.298455 2.352988 20 H 4.679738 2.995067 2.568617 4.044591 2.202343 21 C 5.571232 4.118698 4.259661 5.107951 2.590566 22 C 5.103555 4.529699 4.852465 5.547211 4.040324 23 O 5.817491 4.820083 5.151062 5.795325 3.668424 24 O 6.422148 4.750144 4.864766 5.619640 2.781360 25 O 5.606701 5.429075 5.848032 6.377923 5.147928 16 17 18 19 20 16 H 0.000000 17 C 2.355005 0.000000 18 H 2.179282 1.089602 0.000000 19 C 3.375566 1.359065 2.217423 0.000000 20 H 4.069177 2.217638 2.744690 1.089601 0.000000 21 C 4.073482 2.306002 3.376545 1.492378 2.271473 22 C 2.602925 1.492180 2.271742 2.305900 3.376712 23 O 3.700302 2.354724 3.383867 2.354691 3.383740 24 O 5.190465 3.510056 4.564592 2.505767 2.938326 25 O 2.779132 2.505765 2.939409 3.509917 4.564981 21 22 23 24 25 21 C 0.000000 22 C 2.274016 0.000000 23 O 1.410007 1.410301 0.000000 24 O 1.218754 3.405102 2.240267 0.000000 25 O 3.404763 1.218668 2.240129 4.445140 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.376218 0.814926 1.437144 2 6 0 1.446749 1.329268 0.092827 3 6 0 1.388241 -1.349969 0.154840 4 6 0 1.289952 -0.765854 1.469259 5 1 0 2.320016 1.052354 2.001706 6 1 0 0.512106 1.242648 2.006706 7 1 0 2.161543 -1.074375 2.110228 8 1 0 0.349643 -1.077754 1.992535 9 6 0 2.383881 0.740534 -0.829489 10 1 0 2.203032 1.072733 -1.882805 11 1 0 3.440067 1.015296 -0.556044 12 6 0 2.374201 -0.845731 -0.765870 13 1 0 2.236264 -1.255175 -1.798147 14 1 0 3.412154 -1.110631 -0.421863 15 1 0 0.692481 -2.143496 -0.140002 16 1 0 0.765572 2.127943 -0.220566 17 6 0 -0.763013 0.671048 -1.263128 18 1 0 -0.282415 1.350781 -1.966136 19 6 0 -0.784059 -0.687811 -1.252370 20 1 0 -0.324489 -1.393496 -1.943771 21 6 0 -1.688420 -1.122575 -0.147697 22 6 0 -1.646318 1.151017 -0.160402 23 8 0 -2.196600 0.027442 0.490533 24 8 0 -2.054854 -2.199335 0.290109 25 8 0 -1.967367 2.244900 0.270293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1503870 0.7207794 0.5913896 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.4220464490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000047 -0.000047 0.000176 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.696939862348E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026996 0.000031834 0.000052040 2 6 -0.000038150 0.000033486 -0.000105743 3 6 -0.000034274 0.000139367 -0.000005338 4 6 -0.000001665 0.000022140 -0.000004219 5 1 0.000034018 -0.000039117 -0.000068954 6 1 0.000061610 0.000081707 0.000066893 7 1 -0.000030731 -0.000048786 0.000090802 8 1 0.000051574 0.000087050 -0.000037007 9 6 -0.000007191 0.000048588 -0.000005062 10 1 -0.000002826 0.000005552 -0.000003266 11 1 -0.000005884 -0.000003986 0.000004008 12 6 0.000027567 -0.000018960 0.000014926 13 1 0.000019551 0.000027783 0.000020198 14 1 0.000022759 -0.000034395 -0.000011483 15 1 -0.000092756 -0.000093450 -0.000047451 16 1 0.000004540 -0.000080215 0.000119252 17 6 0.000187868 -0.000070116 0.000061464 18 1 -0.000092506 -0.000009767 -0.000052081 19 6 -0.000044449 -0.000026536 -0.000037175 20 1 0.000069209 0.000023343 0.000015416 21 6 0.000066190 0.000002282 0.000019332 22 6 -0.000127482 0.000059681 -0.000045344 23 8 -0.000053631 0.000020346 -0.000036389 24 8 0.000053872 -0.000052593 0.000054608 25 8 -0.000094210 -0.000105237 -0.000059426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187868 RMS 0.000058972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203965 RMS 0.000048835 Search for a saddle point. Step number 105 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00575 0.00020 0.00180 0.00293 0.00418 Eigenvalues --- 0.00867 0.01051 0.01480 0.01922 0.02094 Eigenvalues --- 0.02343 0.02621 0.03089 0.03175 0.03402 Eigenvalues --- 0.03668 0.03730 0.03844 0.04042 0.04477 Eigenvalues --- 0.04554 0.04876 0.05039 0.05409 0.05673 Eigenvalues --- 0.06096 0.06384 0.06561 0.06897 0.07137 Eigenvalues --- 0.07534 0.07775 0.08507 0.09284 0.09957 Eigenvalues --- 0.11082 0.12589 0.12990 0.14574 0.16723 Eigenvalues --- 0.17298 0.18767 0.22444 0.26404 0.28764 Eigenvalues --- 0.31065 0.31637 0.31764 0.31965 0.33016 Eigenvalues --- 0.33651 0.34171 0.34940 0.35280 0.35395 Eigenvalues --- 0.35845 0.36891 0.37762 0.38785 0.39332 Eigenvalues --- 0.42322 0.46541 0.46801 0.47871 0.56967 Eigenvalues --- 0.60228 0.72115 1.18804 1.20283 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D49 D41 1 -0.56145 -0.37660 0.23186 0.22328 -0.22307 D40 D50 D42 A18 A12 1 -0.20585 0.19270 -0.18908 0.18907 0.11970 RFO step: Lambda0=4.815445138D-09 Lambda=-2.34026128D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00630280 RMS(Int)= 0.00002373 Iteration 2 RMS(Cart)= 0.00002895 RMS(Int)= 0.00000639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72325 0.00013 0.00000 0.00009 0.00009 2.72334 R2 2.99230 0.00002 0.00000 0.00031 0.00031 2.99261 R3 2.12614 0.00000 0.00000 -0.00002 -0.00002 2.12612 R4 2.11619 -0.00009 0.00000 0.00017 0.00017 2.11636 R5 2.72245 0.00001 0.00000 -0.00015 -0.00015 2.72229 R6 2.07018 0.00000 0.00000 0.00003 0.00003 2.07021 R7 5.05477 0.00014 0.00000 -0.00148 -0.00148 5.05328 R8 2.72445 -0.00004 0.00000 -0.00029 -0.00028 2.72417 R9 2.72152 -0.00001 0.00000 0.00003 0.00003 2.72155 R10 2.07069 0.00000 0.00000 0.00006 0.00006 2.07075 R11 5.04864 -0.00006 0.00000 0.00404 0.00404 5.05268 R12 2.12600 0.00000 0.00000 -0.00003 -0.00003 2.12597 R13 2.11723 0.00006 0.00000 -0.00001 -0.00001 2.11722 R14 2.11492 0.00000 0.00000 -0.00007 -0.00007 2.11485 R15 2.12609 0.00000 0.00000 0.00001 0.00001 2.12610 R16 3.00007 -0.00004 0.00000 0.00020 0.00020 3.00027 R17 2.11469 0.00000 0.00000 0.00007 0.00007 2.11476 R18 2.12614 0.00000 0.00000 -0.00005 -0.00005 2.12609 R19 2.05905 0.00001 0.00000 0.00002 0.00002 2.05907 R20 2.56826 0.00006 0.00000 -0.00005 -0.00005 2.56821 R21 2.81981 0.00001 0.00000 0.00010 0.00010 2.81991 R22 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R23 2.82019 -0.00001 0.00000 -0.00006 -0.00006 2.82013 R24 2.66453 0.00001 0.00000 0.00005 0.00005 2.66458 R25 2.30311 -0.00006 0.00000 -0.00003 -0.00003 2.30308 R26 2.66508 0.00001 0.00000 -0.00009 -0.00009 2.66499 R27 2.30295 0.00010 0.00000 0.00001 0.00001 2.30296 A1 1.95832 -0.00001 0.00000 0.00069 0.00065 1.95897 A2 1.93020 0.00001 0.00000 0.00028 0.00029 1.93049 A3 1.95617 0.00006 0.00000 -0.00065 -0.00064 1.95553 A4 1.81955 0.00002 0.00000 -0.00069 -0.00068 1.81887 A5 1.90599 -0.00004 0.00000 0.00049 0.00050 1.90649 A6 1.88754 -0.00004 0.00000 -0.00014 -0.00014 1.88740 A7 2.07510 -0.00007 0.00000 0.00028 0.00027 2.07537 A8 2.09053 0.00010 0.00000 -0.00027 -0.00026 2.09027 A9 1.92264 0.00007 0.00000 -0.00257 -0.00257 1.92006 A10 2.11678 -0.00003 0.00000 0.00005 0.00005 2.11683 A11 1.68332 -0.00002 0.00000 0.00259 0.00259 1.68592 A12 1.07094 0.00000 0.00000 0.00097 0.00097 1.07191 A13 2.08023 -0.00002 0.00000 0.00035 0.00034 2.08056 A14 2.08913 0.00002 0.00000 -0.00039 -0.00038 2.08874 A15 1.90114 0.00006 0.00000 0.00331 0.00331 1.90445 A16 2.11324 0.00000 0.00000 -0.00004 -0.00005 2.11319 A17 1.70434 -0.00003 0.00000 -0.00322 -0.00322 1.70112 A18 1.07182 -0.00002 0.00000 -0.00242 -0.00242 1.06940 A19 1.96304 0.00001 0.00000 -0.00032 -0.00035 1.96269 A20 1.81638 0.00000 0.00000 0.00031 0.00032 1.81669 A21 1.91040 0.00001 0.00000 -0.00074 -0.00072 1.90967 A22 1.93425 -0.00004 0.00000 -0.00023 -0.00022 1.93403 A23 1.95006 0.00000 0.00000 0.00054 0.00055 1.95061 A24 1.88364 0.00001 0.00000 0.00044 0.00043 1.88408 A25 1.95640 -0.00001 0.00000 0.00035 0.00035 1.95676 A26 1.93399 0.00000 0.00000 -0.00036 -0.00035 1.93364 A27 1.95919 0.00002 0.00000 0.00019 0.00016 1.95935 A28 1.88384 0.00000 0.00000 0.00031 0.00031 1.88414 A29 1.91061 0.00000 0.00000 -0.00060 -0.00059 1.91003 A30 1.81316 -0.00001 0.00000 0.00009 0.00010 1.81326 A31 1.96019 0.00001 0.00000 0.00005 0.00002 1.96021 A32 1.95761 0.00001 0.00000 -0.00042 -0.00041 1.95720 A33 1.93230 -0.00001 0.00000 0.00044 0.00045 1.93275 A34 1.90643 -0.00001 0.00000 0.00040 0.00041 1.90684 A35 1.81510 0.00000 0.00000 -0.00019 -0.00018 1.81492 A36 1.88559 0.00000 0.00000 -0.00027 -0.00027 1.88532 A37 1.37879 0.00006 0.00000 0.00091 0.00091 1.37970 A38 1.82846 -0.00012 0.00000 0.00146 0.00145 1.82991 A39 1.60606 0.00016 0.00000 -0.00283 -0.00283 1.60323 A40 2.25968 0.00000 0.00000 -0.00003 -0.00003 2.25965 A41 2.13796 -0.00002 0.00000 0.00006 0.00006 2.13802 A42 1.88241 0.00001 0.00000 -0.00002 -0.00002 1.88239 A43 1.81253 0.00011 0.00000 -0.00153 -0.00154 1.81100 A44 1.40074 -0.00013 0.00000 0.00066 0.00066 1.40140 A45 1.60144 0.00002 0.00000 -0.00022 -0.00022 1.60122 A46 2.26010 0.00003 0.00000 -0.00004 -0.00003 2.26007 A47 1.88233 -0.00003 0.00000 0.00004 0.00004 1.88237 A48 2.13721 0.00000 0.00000 0.00009 0.00009 2.13730 A49 1.89215 0.00003 0.00000 -0.00002 -0.00002 1.89213 A50 2.35390 -0.00001 0.00000 0.00005 0.00005 2.35395 A51 2.03714 -0.00001 0.00000 -0.00004 -0.00004 2.03710 A52 1.89210 0.00000 0.00000 -0.00001 -0.00001 1.89209 A53 2.35441 -0.00003 0.00000 -0.00002 -0.00002 2.35438 A54 2.03667 0.00004 0.00000 0.00003 0.00003 2.03670 A55 1.87574 -0.00001 0.00000 0.00002 0.00002 1.87576 D1 -0.83817 -0.00001 0.00000 0.00792 0.00793 -0.83024 D2 2.26169 0.00003 0.00000 0.00945 0.00945 2.27114 D3 1.07873 -0.00003 0.00000 0.00957 0.00957 1.08830 D4 1.18535 0.00001 0.00000 0.00767 0.00767 1.19303 D5 -1.99797 0.00005 0.00000 0.00920 0.00919 -1.98878 D6 3.10225 0.00000 0.00000 0.00932 0.00931 3.11157 D7 -2.99012 0.00001 0.00000 0.00725 0.00726 -2.98286 D8 0.10974 0.00005 0.00000 0.00878 0.00878 0.11852 D9 -1.07322 -0.00001 0.00000 0.00890 0.00890 -1.06432 D10 0.06593 0.00001 0.00000 -0.01416 -0.01416 0.05177 D11 2.16068 -0.00003 0.00000 -0.01441 -0.01442 2.14627 D12 -2.11269 -0.00001 0.00000 -0.01408 -0.01408 -2.12676 D13 -2.02343 -0.00001 0.00000 -0.01443 -0.01443 -2.03786 D14 0.07132 -0.00005 0.00000 -0.01469 -0.01469 0.05664 D15 2.08114 -0.00003 0.00000 -0.01435 -0.01435 2.06679 D16 2.24581 0.00005 0.00000 -0.01415 -0.01415 2.23166 D17 -1.94262 0.00001 0.00000 -0.01440 -0.01441 -1.95703 D18 0.06719 0.00003 0.00000 -0.01407 -0.01407 0.05312 D19 2.93672 0.00002 0.00000 0.00612 0.00612 2.94283 D20 -1.24069 0.00002 0.00000 0.00650 0.00650 -1.23419 D21 0.77783 0.00002 0.00000 0.00650 0.00650 0.78433 D22 -0.16249 -0.00002 0.00000 0.00458 0.00458 -0.15791 D23 1.94329 -0.00002 0.00000 0.00496 0.00496 1.94825 D24 -2.32138 -0.00003 0.00000 0.00496 0.00496 -2.31642 D25 0.88961 -0.00002 0.00000 0.00737 0.00736 0.89698 D26 2.99539 -0.00002 0.00000 0.00775 0.00775 3.00314 D27 -1.26927 -0.00002 0.00000 0.00775 0.00775 -1.26152 D28 2.99707 0.00004 0.00000 0.00119 0.00119 2.99826 D29 -1.04854 0.00006 0.00000 0.00126 0.00128 -1.04727 D30 0.85491 0.00010 0.00000 0.00061 0.00062 0.85553 D31 -1.12155 -0.00002 0.00000 0.00186 0.00185 -1.11969 D32 1.11603 0.00000 0.00000 0.00194 0.00193 1.11796 D33 3.01948 0.00004 0.00000 0.00128 0.00128 3.02075 D34 1.01222 -0.00004 0.00000 0.00022 0.00022 1.01244 D35 -3.03339 -0.00003 0.00000 0.00030 0.00030 -3.03309 D36 -1.12994 0.00001 0.00000 -0.00036 -0.00036 -1.13030 D37 0.75734 0.00003 0.00000 0.00811 0.00810 0.76544 D38 -1.26776 0.00005 0.00000 0.00807 0.00807 -1.25969 D39 2.91402 0.00006 0.00000 0.00730 0.00730 2.92132 D40 -2.34764 0.00003 0.00000 0.01092 0.01092 -2.33672 D41 1.91045 0.00004 0.00000 0.01088 0.01089 1.92134 D42 -0.19096 0.00005 0.00000 0.01012 0.01012 -0.18084 D43 -1.17400 0.00004 0.00000 0.00963 0.00963 -1.16437 D44 3.08409 0.00005 0.00000 0.00959 0.00960 3.09369 D45 0.98269 0.00006 0.00000 0.00883 0.00883 0.99151 D46 -0.81661 -0.00005 0.00000 0.00632 0.00632 -0.81029 D47 -2.97166 -0.00005 0.00000 0.00608 0.00608 -2.96558 D48 1.20387 -0.00005 0.00000 0.00640 0.00640 1.21027 D49 2.28785 -0.00004 0.00000 0.00346 0.00346 2.29130 D50 0.13280 -0.00004 0.00000 0.00321 0.00322 0.13601 D51 -1.97486 -0.00004 0.00000 0.00353 0.00353 -1.97133 D52 1.22087 0.00000 0.00000 0.00829 0.00829 1.22916 D53 -0.93418 0.00000 0.00000 0.00805 0.00805 -0.92613 D54 -3.04184 0.00000 0.00000 0.00837 0.00837 -3.03347 D55 1.02791 0.00000 0.00000 0.00152 0.00151 1.02942 D56 -3.01280 0.00001 0.00000 0.00164 0.00163 -3.01117 D57 -0.87221 0.00001 0.00000 0.00172 0.00171 -0.87050 D58 -1.14484 0.00001 0.00000 0.00145 0.00146 -1.14338 D59 1.09763 0.00001 0.00000 0.00157 0.00158 1.09921 D60 -3.04496 0.00002 0.00000 0.00165 0.00166 -3.04331 D61 3.02072 0.00000 0.00000 -0.00071 -0.00072 3.02000 D62 -1.01999 0.00000 0.00000 -0.00060 -0.00060 -1.02059 D63 1.12060 0.00001 0.00000 -0.00051 -0.00052 1.12008 D64 0.04649 -0.00001 0.00000 -0.01297 -0.01297 0.03352 D65 2.22990 0.00000 0.00000 -0.01318 -0.01318 2.21672 D66 -2.04363 0.00000 0.00000 -0.01341 -0.01340 -2.05703 D67 -2.13776 -0.00001 0.00000 -0.01310 -0.01310 -2.15086 D68 0.04566 0.00000 0.00000 -0.01332 -0.01332 0.03234 D69 2.05531 0.00000 0.00000 -0.01354 -0.01354 2.04177 D70 2.13692 0.00000 0.00000 -0.01324 -0.01324 2.12368 D71 -1.96285 0.00000 0.00000 -0.01346 -0.01346 -1.97631 D72 0.04681 0.00000 0.00000 -0.01368 -0.01368 0.03312 D73 0.01683 -0.00001 0.00000 -0.00263 -0.00263 0.01420 D74 -1.53130 0.00007 0.00000 -0.00224 -0.00223 -1.53353 D75 1.70041 0.00004 0.00000 -0.00339 -0.00339 1.69702 D76 1.54897 -0.00003 0.00000 -0.00025 -0.00025 1.54872 D77 0.00085 0.00005 0.00000 0.00014 0.00014 0.00099 D78 -3.05063 0.00003 0.00000 -0.00102 -0.00102 -3.05165 D79 -1.67747 -0.00014 0.00000 -0.00005 -0.00005 -1.67752 D80 3.05759 -0.00007 0.00000 0.00034 0.00035 3.05794 D81 0.00611 -0.00009 0.00000 -0.00081 -0.00081 0.00530 D82 -1.86314 0.00014 0.00000 0.00036 0.00036 -1.86278 D83 1.27364 0.00014 0.00000 0.00018 0.00018 1.27382 D84 3.05461 -0.00004 0.00000 0.00111 0.00111 3.05572 D85 -0.09180 -0.00004 0.00000 0.00092 0.00092 -0.09087 D86 -0.00934 0.00007 0.00000 0.00092 0.00092 -0.00842 D87 3.12744 0.00007 0.00000 0.00074 0.00074 3.12818 D88 1.83439 0.00020 0.00000 -0.00124 -0.00125 1.83315 D89 -1.30610 0.00013 0.00000 -0.00098 -0.00099 -1.30708 D90 -0.00096 0.00008 0.00000 0.00045 0.00045 -0.00051 D91 -3.14145 0.00001 0.00000 0.00071 0.00071 -3.14074 D92 -3.06016 0.00006 0.00000 -0.00060 -0.00061 -3.06077 D93 0.08253 -0.00001 0.00000 -0.00034 -0.00034 0.08219 D94 -0.00491 -0.00003 0.00000 0.00014 0.00014 -0.00477 D95 3.13581 0.00002 0.00000 -0.00007 -0.00007 3.13574 D96 0.00857 -0.00002 0.00000 -0.00063 -0.00063 0.00795 D97 -3.12920 -0.00002 0.00000 -0.00048 -0.00048 -3.12968 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.026866 0.001800 NO RMS Displacement 0.006303 0.001200 NO Predicted change in Energy=-1.175424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.707949 -0.805350 -0.643426 2 6 0 1.540434 -1.318438 0.027765 3 6 0 1.579969 1.360984 -0.039713 4 6 0 2.709806 0.776516 -0.717932 5 1 0 3.639622 -1.055735 -0.064523 6 1 0 2.816527 -1.223486 -1.676681 7 1 0 3.673157 1.073084 -0.218269 8 1 0 2.763212 1.098835 -1.789624 9 6 0 1.146425 -0.734281 1.284257 10 1 0 0.127286 -1.068978 1.603299 11 1 0 1.872630 -1.010188 2.098083 12 6 0 1.195287 0.852305 1.251562 13 1 0 0.208505 1.258910 1.588138 14 1 0 1.964199 1.116774 2.029139 15 1 0 1.006271 2.156716 -0.528021 16 1 0 0.949803 -2.113770 -0.439932 17 6 0 -0.664115 -0.646174 -1.328237 18 1 0 -1.078173 -1.325590 -0.583787 19 6 0 -0.658962 0.712685 -1.349634 20 1 0 -1.066896 1.418666 -0.626851 21 6 0 -0.076516 1.147499 -2.653013 22 6 0 -0.078326 -1.126182 -2.614006 23 8 0 0.260755 -0.002553 -3.395862 24 8 0 0.154614 2.224256 -3.175019 25 8 0 0.157302 -2.220168 -3.096537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441128 0.000000 3 C 2.515911 2.680564 0.000000 4 C 1.583621 2.512435 1.441567 0.000000 5 H 1.125094 2.117575 3.175424 2.156072 0.000000 6 H 1.119929 2.131329 3.299731 2.220495 1.817877 7 H 2.154274 3.213786 2.120425 1.125016 2.134627 8 H 2.223227 3.262100 2.128608 1.120386 2.895900 9 C 2.481808 1.440575 2.516147 2.955576 2.852819 10 H 3.431777 2.131085 3.273300 3.932349 3.888227 11 H 2.873254 2.119337 3.205976 3.438476 2.793063 12 C 2.937166 2.515737 1.440183 2.485643 3.368601 13 H 3.935514 3.294165 2.131017 3.436156 4.456617 14 H 3.374956 3.180461 2.118353 2.866724 3.451124 15 H 3.418020 3.559624 1.095793 2.200693 4.179618 16 H 2.201011 1.095508 3.554040 3.395386 2.914704 17 C 3.444578 2.674082 3.274888 3.712123 4.504094 18 H 3.822163 2.689080 3.818301 4.334240 4.753951 19 C 3.760219 3.295456 2.673761 3.428077 4.822514 20 H 4.381321 3.836461 2.711817 3.831987 5.346979 21 C 3.950355 3.985216 3.101428 3.412588 5.036289 22 C 3.427747 3.104239 3.944987 3.871568 4.508655 23 O 3.769501 3.884631 3.855294 3.711618 4.860427 24 O 4.701807 4.972827 3.550637 3.829129 5.707785 25 O 3.811203 3.533757 4.918619 4.599256 4.761887 6 7 8 9 10 6 H 0.000000 7 H 2.852194 0.000000 8 H 2.325677 1.815989 0.000000 9 C 3.434489 3.450874 3.927220 0.000000 10 H 4.244308 4.525455 4.812426 1.119130 0.000000 11 H 3.896830 3.598251 4.511694 1.125083 1.815073 12 C 3.938519 2.889461 3.430449 1.587675 2.226134 13 H 4.860361 3.911707 4.238092 2.223702 2.329354 14 H 4.465017 2.823702 3.901499 2.156388 2.886711 15 H 4.002775 2.895253 2.407820 3.414946 3.964876 16 H 2.409732 4.197836 3.928225 2.216863 2.437811 17 C 3.545359 4.795811 3.873565 3.179771 3.065776 18 H 4.046422 5.335015 4.699800 2.964469 2.510444 19 C 3.991834 4.491896 3.471884 3.505783 3.537277 20 H 4.812908 4.770164 4.015478 3.631295 3.547959 21 C 3.865811 4.471416 2.968479 4.531973 4.803176 22 C 3.044375 4.964872 3.701979 4.104882 4.222702 23 O 3.313341 4.785246 3.171017 4.819061 5.113383 24 O 4.606270 4.737902 3.160804 5.442589 5.803315 25 O 3.175035 5.611700 4.417530 4.730496 4.838864 11 12 13 14 15 11 H 0.000000 12 C 2.155057 0.000000 13 H 2.859749 1.119084 0.000000 14 H 2.130048 1.125076 1.815805 0.000000 15 H 4.204317 2.214527 2.433231 2.922015 0.000000 16 H 2.917367 3.423305 4.004693 4.190672 4.271768 17 C 4.278697 3.515420 3.591107 4.613891 3.359572 18 H 3.999894 3.644222 3.612816 4.695589 4.058876 19 C 4.611291 3.197492 3.111489 4.296553 2.352291 20 H 4.686727 2.994440 2.560926 4.041405 2.202840 21 C 5.570251 4.117078 4.252177 5.107643 2.589699 22 C 5.101321 4.525386 4.840346 5.546310 4.037958 23 O 5.813510 4.816916 5.141427 5.795278 3.666435 24 O 6.420188 4.749723 4.860294 5.619998 2.781453 25 O 5.602722 5.424341 5.835477 6.377509 5.145400 16 17 18 19 20 16 H 0.000000 17 C 2.355346 0.000000 18 H 2.180507 1.089613 0.000000 19 C 3.377059 1.359037 2.217392 0.000000 20 H 4.071869 2.217597 2.744617 1.089603 0.000000 21 C 4.072706 2.305985 3.376564 1.492348 2.271501 22 C 2.599803 1.492233 2.271838 2.305906 3.376730 23 O 3.697235 2.354720 3.383921 2.354674 3.383776 24 O 5.189557 3.510027 4.564609 2.505750 2.938405 25 O 2.774334 2.505808 2.939487 3.509927 4.564989 21 22 23 24 25 21 C 0.000000 22 C 2.274016 0.000000 23 O 1.410034 1.410254 0.000000 24 O 1.218736 3.405059 2.240249 0.000000 25 O 3.404786 1.218673 2.240115 4.445118 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.368623 0.812723 1.437924 2 6 0 1.444038 1.329004 0.094564 3 6 0 1.389658 -1.350366 0.153239 4 6 0 1.295888 -0.768922 1.469007 5 1 0 2.306336 1.057429 2.009456 6 1 0 0.497001 1.233276 2.001531 7 1 0 2.174695 -1.071076 2.103090 8 1 0 0.361790 -1.088465 1.998739 9 6 0 2.385598 0.743048 -0.824879 10 1 0 2.212701 1.081281 -1.877570 11 1 0 3.440566 1.013511 -0.542562 12 6 0 2.371347 -0.843638 -0.770686 13 1 0 2.225375 -1.246887 -1.804336 14 1 0 3.410787 -1.113627 -0.435327 15 1 0 0.691685 -2.142222 -0.140972 16 1 0 0.763934 2.128205 -0.219878 17 6 0 -0.762828 0.670139 -1.264243 18 1 0 -0.281777 1.349263 -1.967547 19 6 0 -0.785671 -0.688663 -1.253563 20 1 0 -0.327383 -1.394885 -1.945270 21 6 0 -1.688728 -1.122354 -0.147442 22 6 0 -1.644576 1.151195 -0.160673 23 8 0 -2.194787 0.028296 0.491388 24 8 0 -2.055396 -2.198640 0.291284 25 8 0 -1.964292 2.245493 0.269972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1500378 0.7211866 0.5917382 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.4495647167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000388 -0.000036 -0.000043 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.697111062328E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012746 0.000020101 0.000058357 2 6 0.000026092 0.000045294 -0.000081335 3 6 -0.000076885 0.000124718 -0.000048781 4 6 0.000000530 0.000020148 -0.000000575 5 1 0.000032183 -0.000045261 -0.000071074 6 1 0.000061293 0.000082620 0.000085213 7 1 -0.000029552 -0.000039498 0.000079383 8 1 0.000064607 0.000071026 0.000009235 9 6 -0.000003426 0.000041748 -0.000017465 10 1 -0.000003873 0.000006049 -0.000007715 11 1 -0.000008324 -0.000004175 0.000006507 12 6 0.000056401 -0.000021006 0.000001069 13 1 0.000022732 0.000031165 0.000025993 14 1 0.000028556 -0.000037767 -0.000014878 15 1 -0.000084172 -0.000064683 -0.000003496 16 1 -0.000021531 -0.000053169 0.000119343 17 6 0.000131486 -0.000074682 0.000030302 18 1 -0.000088044 -0.000009360 -0.000057727 19 6 -0.000012310 -0.000069368 -0.000023856 20 1 0.000069821 0.000030990 0.000005568 21 6 0.000050099 -0.000009655 0.000010203 22 6 -0.000103825 0.000062834 -0.000023944 23 8 -0.000077165 0.000023349 -0.000060792 24 8 0.000047266 -0.000026640 0.000040993 25 8 -0.000094704 -0.000104781 -0.000060527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131486 RMS 0.000054620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203813 RMS 0.000049940 Search for a saddle point. Step number 106 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00573 0.00018 0.00179 0.00314 0.00419 Eigenvalues --- 0.00867 0.01051 0.01479 0.01922 0.02094 Eigenvalues --- 0.02340 0.02618 0.03089 0.03172 0.03400 Eigenvalues --- 0.03668 0.03730 0.03844 0.04042 0.04476 Eigenvalues --- 0.04553 0.04873 0.05039 0.05408 0.05673 Eigenvalues --- 0.06096 0.06383 0.06560 0.06895 0.07129 Eigenvalues --- 0.07534 0.07770 0.08507 0.09285 0.09957 Eigenvalues --- 0.11082 0.12586 0.12991 0.14576 0.16708 Eigenvalues --- 0.17275 0.18722 0.22419 0.26402 0.28766 Eigenvalues --- 0.31064 0.31637 0.31762 0.31965 0.33016 Eigenvalues --- 0.33651 0.34171 0.34940 0.35280 0.35394 Eigenvalues --- 0.35845 0.36862 0.37761 0.38784 0.39334 Eigenvalues --- 0.42309 0.46544 0.46808 0.47865 0.56877 Eigenvalues --- 0.60198 0.72084 1.18795 1.20273 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D49 D41 1 -0.56125 -0.37645 0.23256 0.22390 -0.22374 D40 D50 D42 A18 A12 1 -0.20636 0.19339 -0.18967 0.18911 0.11954 RFO step: Lambda0=3.687360790D-10 Lambda=-2.04461450D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00587067 RMS(Int)= 0.00002088 Iteration 2 RMS(Cart)= 0.00002551 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72334 0.00010 0.00000 0.00005 0.00005 2.72339 R2 2.99261 0.00002 0.00000 0.00013 0.00014 2.99274 R3 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 R4 2.11636 -0.00010 0.00000 0.00006 0.00006 2.11642 R5 2.72229 -0.00001 0.00000 -0.00018 -0.00018 2.72211 R6 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 R7 5.05328 0.00017 0.00000 -0.00151 -0.00151 5.05177 R8 2.72417 -0.00004 0.00000 -0.00026 -0.00026 2.72391 R9 2.72155 -0.00003 0.00000 0.00000 0.00000 2.72155 R10 2.07075 0.00000 0.00000 0.00003 0.00003 2.07078 R11 5.05268 -0.00002 0.00000 0.00318 0.00318 5.05585 R12 2.12597 0.00000 0.00000 -0.00001 -0.00001 2.12596 R13 2.11722 0.00001 0.00000 -0.00014 -0.00014 2.11708 R14 2.11485 0.00000 0.00000 -0.00007 -0.00007 2.11478 R15 2.12610 0.00000 0.00000 0.00002 0.00002 2.12612 R16 3.00027 -0.00006 0.00000 0.00024 0.00023 3.00051 R17 2.11476 0.00000 0.00000 0.00007 0.00007 2.11483 R18 2.12609 0.00000 0.00000 -0.00006 -0.00006 2.12603 R19 2.05907 0.00000 0.00000 0.00001 0.00001 2.05908 R20 2.56821 0.00005 0.00000 -0.00012 -0.00012 2.56809 R21 2.81991 0.00001 0.00000 0.00006 0.00006 2.81997 R22 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R23 2.82013 0.00000 0.00000 0.00003 0.00003 2.82016 R24 2.66458 0.00001 0.00000 0.00008 0.00008 2.66466 R25 2.30308 -0.00003 0.00000 -0.00003 -0.00003 2.30304 R26 2.66499 0.00002 0.00000 -0.00007 -0.00007 2.66492 R27 2.30296 0.00010 0.00000 0.00002 0.00002 2.30298 A1 1.95897 -0.00001 0.00000 0.00065 0.00062 1.95959 A2 1.93049 0.00001 0.00000 0.00021 0.00022 1.93071 A3 1.95553 0.00006 0.00000 -0.00061 -0.00060 1.95493 A4 1.81887 0.00003 0.00000 -0.00061 -0.00061 1.81826 A5 1.90649 -0.00005 0.00000 0.00047 0.00048 1.90697 A6 1.88740 -0.00004 0.00000 -0.00012 -0.00013 1.88727 A7 2.07537 -0.00007 0.00000 0.00021 0.00020 2.07557 A8 2.09027 0.00011 0.00000 -0.00039 -0.00038 2.08989 A9 1.92006 0.00008 0.00000 -0.00193 -0.00193 1.91813 A10 2.11683 -0.00003 0.00000 0.00023 0.00024 2.11707 A11 1.68592 -0.00001 0.00000 0.00193 0.00193 1.68785 A12 1.07191 -0.00001 0.00000 0.00122 0.00122 1.07314 A13 2.08056 -0.00003 0.00000 0.00013 0.00012 2.08069 A14 2.08874 0.00004 0.00000 -0.00042 -0.00041 2.08833 A15 1.90445 0.00007 0.00000 0.00357 0.00357 1.90802 A16 2.11319 -0.00001 0.00000 0.00020 0.00020 2.11339 A17 1.70112 -0.00003 0.00000 -0.00352 -0.00352 1.69760 A18 1.06940 -0.00001 0.00000 -0.00188 -0.00187 1.06753 A19 1.96269 0.00001 0.00000 -0.00032 -0.00035 1.96234 A20 1.81669 0.00001 0.00000 0.00033 0.00034 1.81703 A21 1.90967 0.00001 0.00000 -0.00054 -0.00053 1.90914 A22 1.93403 -0.00003 0.00000 -0.00020 -0.00020 1.93383 A23 1.95061 0.00001 0.00000 0.00038 0.00039 1.95100 A24 1.88408 0.00000 0.00000 0.00036 0.00035 1.88443 A25 1.95676 -0.00001 0.00000 0.00037 0.00038 1.95713 A26 1.93364 0.00000 0.00000 -0.00036 -0.00035 1.93328 A27 1.95935 0.00002 0.00000 0.00016 0.00013 1.95948 A28 1.88414 0.00000 0.00000 0.00028 0.00028 1.88442 A29 1.91003 -0.00001 0.00000 -0.00054 -0.00053 1.90949 A30 1.81326 -0.00001 0.00000 0.00007 0.00007 1.81333 A31 1.96021 0.00001 0.00000 -0.00001 -0.00004 1.96017 A32 1.95720 0.00000 0.00000 -0.00040 -0.00039 1.95681 A33 1.93275 -0.00001 0.00000 0.00048 0.00049 1.93323 A34 1.90684 -0.00001 0.00000 0.00032 0.00033 1.90717 A35 1.81492 0.00000 0.00000 -0.00013 -0.00012 1.81480 A36 1.88532 0.00000 0.00000 -0.00025 -0.00025 1.88507 A37 1.37970 0.00005 0.00000 0.00047 0.00048 1.38018 A38 1.82991 -0.00013 0.00000 0.00097 0.00097 1.83088 A39 1.60323 0.00017 0.00000 -0.00198 -0.00198 1.60125 A40 2.25965 0.00000 0.00000 -0.00014 -0.00014 2.25951 A41 2.13802 -0.00002 0.00000 0.00013 0.00013 2.13815 A42 1.88239 0.00001 0.00000 0.00004 0.00004 1.88243 A43 1.81100 0.00011 0.00000 -0.00098 -0.00099 1.81001 A44 1.40140 -0.00014 0.00000 0.00015 0.00015 1.40156 A45 1.60122 0.00005 0.00000 0.00015 0.00015 1.60137 A46 2.26007 0.00003 0.00000 0.00001 0.00001 2.26008 A47 1.88237 -0.00003 0.00000 0.00001 0.00001 1.88238 A48 2.13730 0.00000 0.00000 0.00004 0.00004 2.13734 A49 1.89213 0.00003 0.00000 -0.00004 -0.00004 1.89209 A50 2.35395 -0.00002 0.00000 0.00009 0.00009 2.35404 A51 2.03710 -0.00001 0.00000 -0.00005 -0.00005 2.03706 A52 1.89209 0.00000 0.00000 -0.00002 -0.00002 1.89207 A53 2.35438 -0.00004 0.00000 -0.00001 -0.00001 2.35437 A54 2.03670 0.00003 0.00000 0.00003 0.00003 2.03674 A55 1.87576 -0.00001 0.00000 0.00002 0.00002 1.87578 D1 -0.83024 -0.00002 0.00000 0.00758 0.00759 -0.82265 D2 2.27114 0.00002 0.00000 0.00925 0.00926 2.28040 D3 1.08830 -0.00002 0.00000 0.00880 0.00880 1.09710 D4 1.19303 0.00001 0.00000 0.00736 0.00736 1.20038 D5 -1.98878 0.00004 0.00000 0.00903 0.00903 -1.97975 D6 3.11157 0.00000 0.00000 0.00857 0.00857 3.12014 D7 -2.98286 0.00000 0.00000 0.00693 0.00694 -2.97592 D8 0.11852 0.00004 0.00000 0.00861 0.00861 0.12713 D9 -1.06432 0.00000 0.00000 0.00815 0.00815 -1.05617 D10 0.05177 0.00000 0.00000 -0.01338 -0.01339 0.03839 D11 2.14627 -0.00003 0.00000 -0.01359 -0.01360 2.13267 D12 -2.12676 -0.00002 0.00000 -0.01326 -0.01325 -2.14002 D13 -2.03786 -0.00001 0.00000 -0.01361 -0.01361 -2.05146 D14 0.05664 -0.00005 0.00000 -0.01382 -0.01382 0.04282 D15 2.06679 -0.00003 0.00000 -0.01348 -0.01347 2.05332 D16 2.23166 0.00004 0.00000 -0.01336 -0.01336 2.21830 D17 -1.95703 0.00001 0.00000 -0.01357 -0.01358 -1.97061 D18 0.05312 0.00002 0.00000 -0.01323 -0.01323 0.03989 D19 2.94283 0.00003 0.00000 0.00553 0.00553 2.94836 D20 -1.23419 0.00003 0.00000 0.00589 0.00589 -1.22830 D21 0.78433 0.00003 0.00000 0.00585 0.00584 0.79017 D22 -0.15791 -0.00001 0.00000 0.00385 0.00385 -0.15407 D23 1.94825 -0.00002 0.00000 0.00421 0.00421 1.95246 D24 -2.31642 -0.00002 0.00000 0.00416 0.00416 -2.31226 D25 0.89698 -0.00003 0.00000 0.00647 0.00647 0.90345 D26 3.00314 -0.00003 0.00000 0.00683 0.00684 3.00998 D27 -1.26152 -0.00003 0.00000 0.00679 0.00679 -1.25473 D28 2.99826 0.00004 0.00000 0.00146 0.00147 2.99973 D29 -1.04727 0.00005 0.00000 0.00137 0.00138 -1.04589 D30 0.85553 0.00010 0.00000 0.00096 0.00096 0.85649 D31 -1.11969 -0.00002 0.00000 0.00196 0.00195 -1.11774 D32 1.11796 0.00000 0.00000 0.00186 0.00186 1.11982 D33 3.02075 0.00004 0.00000 0.00145 0.00145 3.02220 D34 1.01244 -0.00005 0.00000 0.00088 0.00088 1.01332 D35 -3.03309 -0.00003 0.00000 0.00078 0.00079 -3.03230 D36 -1.13030 0.00001 0.00000 0.00037 0.00037 -1.12993 D37 0.76544 0.00004 0.00000 0.00776 0.00776 0.77320 D38 -1.25969 0.00005 0.00000 0.00768 0.00768 -1.25201 D39 2.92132 0.00006 0.00000 0.00711 0.00710 2.92842 D40 -2.33672 0.00002 0.00000 0.01015 0.01015 -2.32657 D41 1.92134 0.00002 0.00000 0.01007 0.01008 1.93141 D42 -0.18084 0.00004 0.00000 0.00950 0.00950 -0.17134 D43 -1.16437 0.00005 0.00000 0.00961 0.00961 -1.15476 D44 3.09369 0.00005 0.00000 0.00953 0.00953 3.10322 D45 0.99151 0.00007 0.00000 0.00896 0.00895 1.00047 D46 -0.81029 -0.00006 0.00000 0.00569 0.00569 -0.80459 D47 -2.96558 -0.00006 0.00000 0.00558 0.00558 -2.96000 D48 1.21027 -0.00006 0.00000 0.00582 0.00583 1.21609 D49 2.29130 -0.00003 0.00000 0.00325 0.00325 2.29455 D50 0.13601 -0.00003 0.00000 0.00313 0.00314 0.13915 D51 -1.97133 -0.00003 0.00000 0.00338 0.00338 -1.96795 D52 1.22916 -0.00001 0.00000 0.00768 0.00767 1.23683 D53 -0.92613 -0.00001 0.00000 0.00756 0.00756 -0.91857 D54 -3.03347 -0.00001 0.00000 0.00781 0.00781 -3.02567 D55 1.02942 -0.00001 0.00000 0.00091 0.00090 1.03032 D56 -3.01117 0.00000 0.00000 0.00097 0.00096 -3.01021 D57 -0.87050 -0.00001 0.00000 0.00097 0.00096 -0.86954 D58 -1.14338 0.00002 0.00000 0.00114 0.00115 -1.14224 D59 1.09921 0.00002 0.00000 0.00120 0.00121 1.10042 D60 -3.04331 0.00002 0.00000 0.00120 0.00121 -3.04210 D61 3.02000 0.00001 0.00000 -0.00141 -0.00142 3.01858 D62 -1.02059 0.00002 0.00000 -0.00135 -0.00135 -1.02195 D63 1.12008 0.00001 0.00000 -0.00135 -0.00135 1.11872 D64 0.03352 0.00000 0.00000 -0.01187 -0.01187 0.02165 D65 2.21672 0.00000 0.00000 -0.01215 -0.01216 2.20456 D66 -2.05703 0.00000 0.00000 -0.01236 -0.01236 -2.06939 D67 -2.15086 0.00000 0.00000 -0.01206 -0.01206 -2.16292 D68 0.03234 0.00000 0.00000 -0.01234 -0.01234 0.01999 D69 2.04177 0.00000 0.00000 -0.01255 -0.01255 2.02923 D70 2.12368 0.00000 0.00000 -0.01218 -0.01218 2.11150 D71 -1.97631 0.00001 0.00000 -0.01246 -0.01247 -1.98878 D72 0.03312 0.00001 0.00000 -0.01267 -0.01267 0.02046 D73 0.01420 -0.00001 0.00000 -0.00235 -0.00235 0.01185 D74 -1.53353 0.00008 0.00000 -0.00174 -0.00174 -1.53528 D75 1.69702 0.00008 0.00000 -0.00253 -0.00253 1.69448 D76 1.54872 -0.00004 0.00000 -0.00097 -0.00097 1.54775 D77 0.00099 0.00004 0.00000 -0.00036 -0.00036 0.00063 D78 -3.05165 0.00004 0.00000 -0.00115 -0.00115 -3.05280 D79 -1.67752 -0.00016 0.00000 -0.00054 -0.00054 -1.67806 D80 3.05794 -0.00007 0.00000 0.00007 0.00007 3.05800 D81 0.00530 -0.00007 0.00000 -0.00072 -0.00072 0.00458 D82 -1.86278 0.00012 0.00000 0.00043 0.00043 -1.86234 D83 1.27382 0.00014 0.00000 0.00045 0.00046 1.27428 D84 3.05572 -0.00005 0.00000 0.00115 0.00115 3.05687 D85 -0.09087 -0.00004 0.00000 0.00118 0.00118 -0.08969 D86 -0.00842 0.00005 0.00000 0.00078 0.00078 -0.00764 D87 3.12818 0.00007 0.00000 0.00080 0.00080 3.12898 D88 1.83315 0.00020 0.00000 -0.00055 -0.00056 1.83259 D89 -1.30708 0.00013 0.00000 -0.00022 -0.00023 -1.30731 D90 -0.00051 0.00007 0.00000 0.00044 0.00044 -0.00008 D91 -3.14074 -0.00001 0.00000 0.00076 0.00077 -3.13998 D92 -3.06077 0.00007 0.00000 -0.00028 -0.00028 -3.06105 D93 0.08219 -0.00001 0.00000 0.00005 0.00005 0.08223 D94 -0.00477 -0.00004 0.00000 0.00006 0.00006 -0.00471 D95 3.13574 0.00002 0.00000 -0.00020 -0.00020 3.13554 D96 0.00795 -0.00001 0.00000 -0.00049 -0.00049 0.00746 D97 -3.12968 -0.00002 0.00000 -0.00051 -0.00051 -3.13019 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.026299 0.001800 NO RMS Displacement 0.005870 0.001200 NO Predicted change in Energy=-1.027992D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.705404 -0.804641 -0.648590 2 6 0 1.540090 -1.317912 0.026334 3 6 0 1.580932 1.361537 -0.039221 4 6 0 2.713582 0.777720 -0.713002 5 1 0 3.639784 -1.062032 -0.077165 6 1 0 2.805887 -1.217109 -1.684972 7 1 0 3.674159 1.067915 -0.204352 8 1 0 2.775820 1.106048 -1.782314 9 6 0 1.150307 -0.734618 1.284435 10 1 0 0.134620 -1.073631 1.609732 11 1 0 1.882741 -1.006295 2.094108 12 6 0 1.190952 0.852293 1.250244 13 1 0 0.199954 1.254373 1.579921 14 1 0 1.953231 1.121575 2.032641 15 1 0 1.007935 2.155767 -0.530819 16 1 0 0.948871 -2.113970 -0.439384 17 6 0 -0.665232 -0.644843 -1.326429 18 1 0 -1.079402 -1.322504 -0.580438 19 6 0 -0.659432 0.713906 -1.350454 20 1 0 -1.067030 1.421486 -0.629049 21 6 0 -0.075743 1.145946 -2.654220 22 6 0 -0.079571 -1.127681 -2.611234 23 8 0 0.261048 -0.005761 -3.394802 24 8 0 0.156935 2.221525 -3.177922 25 8 0 0.154920 -2.222756 -3.091870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441154 0.000000 3 C 2.515571 2.680562 0.000000 4 C 1.583692 2.513041 1.441430 0.000000 5 H 1.125096 2.117758 3.180251 2.155649 0.000000 6 H 1.119962 2.130956 3.295214 2.220943 1.817821 7 H 2.154600 3.209305 2.120161 1.125010 2.134018 8 H 2.222841 3.267081 2.128710 1.120313 2.890421 9 C 2.481897 1.440480 2.516221 2.953091 2.856335 10 H 3.432391 2.131237 3.277332 3.933655 3.889978 11 H 2.870510 2.119010 3.201376 3.428246 2.793695 12 C 2.940163 2.515878 1.440185 2.485618 3.379856 13 H 3.934855 3.290327 2.130775 3.435553 4.465882 14 H 3.386011 3.185444 2.118679 2.869656 3.473310 15 H 3.414570 3.558097 1.095808 2.200327 4.181706 16 H 2.200799 1.095509 3.555107 3.398667 2.911835 17 C 3.441829 2.673281 3.275320 3.717037 4.501984 18 H 3.820678 2.688853 3.817639 4.337653 4.753087 19 C 3.757754 3.295713 2.675441 3.433313 4.822704 20 H 4.380329 3.838086 2.713520 3.835950 5.350377 21 C 3.944885 3.983325 3.103107 3.418223 5.032049 22 C 3.422341 3.101009 3.945723 3.877569 4.501046 23 O 3.762282 3.880961 3.856362 3.717636 4.851626 24 O 4.695732 4.970713 3.552294 3.833647 5.703216 25 O 3.806000 3.529962 4.919282 4.605282 4.751841 6 7 8 9 10 6 H 0.000000 7 H 2.857879 0.000000 8 H 2.325390 1.816158 0.000000 9 C 3.433821 3.440268 3.928777 0.000000 10 H 4.243976 4.517240 4.820053 1.119093 0.000000 11 H 3.895907 3.576932 4.504023 1.125095 1.815236 12 C 3.937757 2.885941 3.431122 1.587799 2.225815 13 H 4.853725 3.910051 4.238126 2.224088 2.329112 14 H 4.474049 2.822873 3.902663 2.156374 2.881862 15 H 3.992618 2.898060 2.406983 3.416100 3.971606 16 H 2.409223 4.196049 3.938238 2.216922 2.438071 17 C 3.536200 4.798220 3.887710 3.181329 3.073218 18 H 4.040616 5.334031 4.712229 2.965630 2.516472 19 C 3.981100 4.496541 3.484427 3.509418 3.548029 20 H 4.803816 4.773285 4.024552 3.636866 3.561140 21 C 3.850619 4.479922 2.982151 4.533511 4.811659 22 C 3.031803 4.970334 3.718859 4.104064 4.226743 23 O 3.296527 4.793858 3.187525 4.818431 5.118759 24 O 4.590213 4.748031 3.170264 5.444098 5.812073 25 O 3.165172 5.617056 4.434522 4.728361 4.840037 11 12 13 14 15 11 H 0.000000 12 C 2.155232 0.000000 13 H 2.864748 1.119122 0.000000 14 H 2.129924 1.125045 1.815646 0.000000 15 H 4.201686 2.214662 2.433222 2.921381 0.000000 16 H 2.918500 3.422303 3.998026 4.193852 4.271124 17 C 4.280524 3.510852 3.578050 4.610850 3.357961 18 H 4.003433 3.638082 3.597804 4.690262 4.056822 19 C 4.613756 3.194793 3.101249 4.293895 2.351781 20 H 4.691573 2.992358 2.552004 4.036895 2.203247 21 C 5.569059 4.115287 4.244493 5.107249 2.589001 22 C 5.099573 4.521674 4.828882 5.545901 4.036314 23 O 5.810257 4.814294 5.132207 5.795818 3.665030 24 O 6.418063 4.748962 4.855338 5.620191 2.781309 25 O 5.599956 5.420631 5.823924 6.378016 5.143742 16 17 18 19 20 16 H 0.000000 17 C 2.355952 0.000000 18 H 2.181790 1.089616 0.000000 19 C 3.378398 1.358974 2.217265 0.000000 20 H 4.074222 2.217544 2.744449 1.089601 0.000000 21 C 4.072147 2.305960 3.376559 1.492366 2.271539 22 C 2.597574 1.492265 2.271949 2.305916 3.376742 23 O 3.694881 2.354695 3.383972 2.354690 3.383817 24 O 5.188764 3.509993 4.564602 2.505795 2.938521 25 O 2.770897 2.505841 2.939608 3.509941 4.564992 21 22 23 24 25 21 C 0.000000 22 C 2.274037 0.000000 23 O 1.410078 1.410215 0.000000 24 O 1.218718 3.405033 2.240240 0.000000 25 O 3.404834 1.218682 2.240112 4.445114 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362470 0.810523 1.438851 2 6 0 1.441284 1.329090 0.096538 3 6 0 1.391576 -1.350450 0.151432 4 6 0 1.302988 -0.771771 1.468628 5 1 0 2.294740 1.062178 2.016244 6 1 0 0.484217 1.223830 1.997568 7 1 0 2.189077 -1.067751 2.095438 8 1 0 0.375442 -1.099002 2.004984 9 6 0 2.386377 0.746203 -0.821081 10 1 0 2.219968 1.090184 -1.872915 11 1 0 3.440294 1.012901 -0.531306 12 6 0 2.368493 -0.840854 -0.775970 13 1 0 2.214468 -1.238094 -1.810818 14 1 0 3.409581 -1.115229 -0.449503 15 1 0 0.691577 -2.140964 -0.141628 16 1 0 0.761874 2.128901 -0.217857 17 6 0 -0.762944 0.669566 -1.264653 18 1 0 -0.281415 1.348428 -1.967890 19 6 0 -0.786647 -0.689162 -1.254282 20 1 0 -0.329070 -1.395522 -1.946314 21 6 0 -1.688709 -1.122566 -0.147213 22 6 0 -1.643911 1.150991 -0.160578 23 8 0 -2.193737 0.028317 0.492111 24 8 0 -2.055092 -2.198669 0.292147 25 8 0 -1.963249 2.245441 0.269988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1497232 0.7214011 0.5919486 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.4613529366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000473 -0.000134 -0.000212 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.697264068560E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029752 0.000024465 0.000066419 2 6 0.000074183 0.000034200 -0.000057827 3 6 -0.000104045 0.000109674 -0.000080276 4 6 0.000014831 0.000032553 0.000015266 5 1 0.000032497 -0.000050053 -0.000075410 6 1 0.000069204 0.000067433 0.000071273 7 1 -0.000029701 -0.000029938 0.000072292 8 1 0.000086383 0.000053543 0.000006263 9 6 0.000000009 0.000049773 -0.000006322 10 1 -0.000005640 0.000005477 -0.000012462 11 1 -0.000011560 -0.000000558 0.000010079 12 6 0.000046920 -0.000033686 0.000001553 13 1 0.000026846 0.000035556 0.000034831 14 1 0.000036579 -0.000044465 -0.000020390 15 1 -0.000087509 -0.000035668 0.000043686 16 1 -0.000070643 -0.000026766 0.000119485 17 6 0.000103964 -0.000120808 0.000035515 18 1 -0.000093859 -0.000022423 -0.000068311 19 6 0.000018205 -0.000040699 -0.000061760 20 1 0.000071519 0.000038912 0.000001496 21 6 0.000037162 -0.000044346 0.000015881 22 6 -0.000089908 0.000062001 -0.000021657 23 8 -0.000098776 0.000034498 -0.000069200 24 8 0.000035100 -0.000005862 0.000032426 25 8 -0.000091513 -0.000092813 -0.000052851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120808 RMS 0.000056418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198809 RMS 0.000052318 Search for a saddle point. Step number 107 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00572 0.00015 0.00179 0.00331 0.00426 Eigenvalues --- 0.00867 0.01051 0.01477 0.01921 0.02094 Eigenvalues --- 0.02339 0.02616 0.03089 0.03168 0.03398 Eigenvalues --- 0.03668 0.03729 0.03844 0.04042 0.04476 Eigenvalues --- 0.04551 0.04870 0.05039 0.05407 0.05671 Eigenvalues --- 0.06096 0.06383 0.06559 0.06893 0.07119 Eigenvalues --- 0.07533 0.07765 0.08507 0.09285 0.09957 Eigenvalues --- 0.11081 0.12582 0.12991 0.14577 0.16687 Eigenvalues --- 0.17243 0.18671 0.22384 0.26398 0.28767 Eigenvalues --- 0.31062 0.31636 0.31760 0.31965 0.33016 Eigenvalues --- 0.33651 0.34171 0.34940 0.35280 0.35393 Eigenvalues --- 0.35845 0.36823 0.37761 0.38781 0.39334 Eigenvalues --- 0.42282 0.46546 0.46815 0.47857 0.56713 Eigenvalues --- 0.60143 0.72027 1.18783 1.20256 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D41 D49 1 -0.56139 -0.37644 0.23268 -0.22474 0.22397 D40 D50 D42 A18 A12 1 -0.20724 0.19354 -0.19057 0.18919 0.11947 RFO step: Lambda0=1.492981107D-09 Lambda=-2.13840725D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00663021 RMS(Int)= 0.00002640 Iteration 2 RMS(Cart)= 0.00003229 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72339 0.00011 0.00000 0.00015 0.00016 2.72354 R2 2.99274 0.00003 0.00000 0.00018 0.00018 2.99293 R3 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 R4 2.11642 -0.00008 0.00000 0.00017 0.00017 2.11659 R5 2.72211 -0.00001 0.00000 -0.00012 -0.00012 2.72199 R6 2.07021 0.00001 0.00000 0.00003 0.00003 2.07024 R7 5.05177 0.00019 0.00000 -0.00182 -0.00182 5.04995 R8 2.72391 -0.00001 0.00000 -0.00023 -0.00023 2.72368 R9 2.72155 -0.00003 0.00000 0.00008 0.00008 2.72163 R10 2.07078 0.00000 0.00000 0.00003 0.00003 2.07081 R11 5.05585 0.00001 0.00000 0.00305 0.00305 5.05890 R12 2.12596 0.00000 0.00000 -0.00001 -0.00001 2.12595 R13 2.11708 0.00001 0.00000 -0.00004 -0.00004 2.11704 R14 2.11478 0.00000 0.00000 -0.00008 -0.00008 2.11470 R15 2.12612 0.00000 0.00000 0.00001 0.00001 2.12614 R16 3.00051 -0.00007 0.00000 0.00018 0.00017 3.00068 R17 2.11483 0.00000 0.00000 0.00006 0.00006 2.11490 R18 2.12603 0.00000 0.00000 -0.00004 -0.00004 2.12598 R19 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 R20 2.56809 0.00009 0.00000 -0.00001 -0.00001 2.56808 R21 2.81997 0.00000 0.00000 0.00009 0.00009 2.82006 R22 2.05905 0.00000 0.00000 0.00001 0.00001 2.05906 R23 2.82016 -0.00001 0.00000 -0.00008 -0.00008 2.82008 R24 2.66466 0.00000 0.00000 0.00005 0.00005 2.66471 R25 2.30304 -0.00001 0.00000 -0.00003 -0.00003 2.30301 R26 2.66492 0.00003 0.00000 -0.00008 -0.00008 2.66484 R27 2.30298 0.00009 0.00000 0.00001 0.00001 2.30298 A1 1.95959 -0.00002 0.00000 0.00063 0.00060 1.96019 A2 1.93071 0.00000 0.00000 0.00026 0.00027 1.93099 A3 1.95493 0.00007 0.00000 -0.00061 -0.00059 1.95433 A4 1.81826 0.00003 0.00000 -0.00066 -0.00066 1.81761 A5 1.90697 -0.00005 0.00000 0.00061 0.00062 1.90759 A6 1.88727 -0.00005 0.00000 -0.00025 -0.00026 1.88702 A7 2.07557 -0.00007 0.00000 0.00019 0.00018 2.07575 A8 2.08989 0.00012 0.00000 -0.00019 -0.00019 2.08970 A9 1.91813 0.00010 0.00000 -0.00196 -0.00197 1.91617 A10 2.11707 -0.00005 0.00000 0.00005 0.00006 2.11712 A11 1.68785 -0.00002 0.00000 0.00207 0.00207 1.68992 A12 1.07314 -0.00003 0.00000 0.00097 0.00097 1.07410 A13 2.08069 -0.00005 0.00000 0.00010 0.00009 2.08078 A14 2.08833 0.00007 0.00000 -0.00027 -0.00026 2.08807 A15 1.90802 0.00008 0.00000 0.00401 0.00401 1.91202 A16 2.11339 -0.00002 0.00000 0.00008 0.00008 2.11347 A17 1.69760 -0.00003 0.00000 -0.00398 -0.00397 1.69363 A18 1.06753 0.00000 0.00000 -0.00185 -0.00184 1.06569 A19 1.96234 0.00000 0.00000 -0.00042 -0.00046 1.96188 A20 1.81703 0.00002 0.00000 0.00035 0.00036 1.81739 A21 1.90914 -0.00001 0.00000 -0.00068 -0.00067 1.90848 A22 1.93383 -0.00004 0.00000 -0.00034 -0.00033 1.93350 A23 1.95100 0.00003 0.00000 0.00068 0.00069 1.95169 A24 1.88443 0.00000 0.00000 0.00041 0.00040 1.88483 A25 1.95713 -0.00001 0.00000 0.00040 0.00041 1.95754 A26 1.93328 0.00000 0.00000 -0.00036 -0.00035 1.93293 A27 1.95948 0.00002 0.00000 0.00009 0.00006 1.95954 A28 1.88442 0.00000 0.00000 0.00032 0.00031 1.88473 A29 1.90949 -0.00001 0.00000 -0.00058 -0.00057 1.90892 A30 1.81333 -0.00001 0.00000 0.00012 0.00012 1.81346 A31 1.96017 0.00002 0.00000 -0.00002 -0.00005 1.96012 A32 1.95681 0.00000 0.00000 -0.00039 -0.00038 1.95643 A33 1.93323 -0.00001 0.00000 0.00044 0.00045 1.93368 A34 1.90717 -0.00001 0.00000 0.00048 0.00049 1.90766 A35 1.81480 -0.00001 0.00000 -0.00023 -0.00022 1.81457 A36 1.88507 0.00000 0.00000 -0.00027 -0.00027 1.88479 A37 1.38018 0.00004 0.00000 0.00097 0.00097 1.38115 A38 1.83088 -0.00013 0.00000 0.00086 0.00085 1.83173 A39 1.60125 0.00019 0.00000 -0.00185 -0.00185 1.59940 A40 2.25951 0.00001 0.00000 -0.00003 -0.00003 2.25948 A41 2.13815 -0.00001 0.00000 0.00005 0.00005 2.13820 A42 1.88243 -0.00001 0.00000 -0.00004 -0.00004 1.88239 A43 1.81001 0.00011 0.00000 -0.00089 -0.00089 1.80911 A44 1.40156 -0.00015 0.00000 -0.00028 -0.00028 1.40128 A45 1.60137 0.00008 0.00000 0.00054 0.00054 1.60192 A46 2.26008 0.00003 0.00000 -0.00009 -0.00009 2.25999 A47 1.88238 -0.00002 0.00000 0.00005 0.00004 1.88242 A48 2.13734 -0.00001 0.00000 0.00011 0.00011 2.13745 A49 1.89209 0.00003 0.00000 -0.00002 -0.00002 1.89208 A50 2.35404 -0.00003 0.00000 0.00004 0.00004 2.35408 A51 2.03706 0.00000 0.00000 -0.00002 -0.00002 2.03703 A52 1.89207 0.00001 0.00000 0.00000 0.00000 1.89206 A53 2.35437 -0.00004 0.00000 -0.00004 -0.00004 2.35434 A54 2.03674 0.00003 0.00000 0.00004 0.00004 2.03678 A55 1.87578 -0.00001 0.00000 0.00002 0.00002 1.87580 D1 -0.82265 -0.00003 0.00000 0.00843 0.00843 -0.81422 D2 2.28040 0.00000 0.00000 0.00996 0.00996 2.29036 D3 1.09710 -0.00002 0.00000 0.00978 0.00979 1.10689 D4 1.20038 0.00000 0.00000 0.00816 0.00816 1.20854 D5 -1.97975 0.00004 0.00000 0.00969 0.00968 -1.97007 D6 3.12014 0.00001 0.00000 0.00951 0.00951 3.12965 D7 -2.97592 -0.00001 0.00000 0.00761 0.00761 -2.96831 D8 0.12713 0.00003 0.00000 0.00914 0.00914 0.13627 D9 -1.05617 0.00000 0.00000 0.00896 0.00896 -1.04720 D10 0.03839 0.00000 0.00000 -0.01499 -0.01499 0.02340 D11 2.13267 -0.00003 0.00000 -0.01540 -0.01540 2.11727 D12 -2.14002 -0.00003 0.00000 -0.01506 -0.01505 -2.15507 D13 -2.05146 -0.00001 0.00000 -0.01523 -0.01522 -2.06668 D14 0.04282 -0.00005 0.00000 -0.01564 -0.01564 0.02718 D15 2.05332 -0.00004 0.00000 -0.01529 -0.01529 2.03803 D16 2.21830 0.00004 0.00000 -0.01487 -0.01487 2.20343 D17 -1.97061 0.00001 0.00000 -0.01528 -0.01528 -1.98589 D18 0.03989 0.00001 0.00000 -0.01494 -0.01494 0.02495 D19 2.94836 0.00004 0.00000 0.00625 0.00624 2.95461 D20 -1.22830 0.00003 0.00000 0.00668 0.00668 -1.22162 D21 0.79017 0.00004 0.00000 0.00665 0.00665 0.79682 D22 -0.15407 0.00000 0.00000 0.00470 0.00470 -0.14937 D23 1.95246 0.00000 0.00000 0.00513 0.00513 1.95759 D24 -2.31226 0.00000 0.00000 0.00510 0.00510 -2.30715 D25 0.90345 -0.00004 0.00000 0.00715 0.00715 0.91060 D26 3.00998 -0.00004 0.00000 0.00757 0.00758 3.01756 D27 -1.25473 -0.00004 0.00000 0.00755 0.00755 -1.24719 D28 2.99973 0.00003 0.00000 0.00183 0.00184 3.00157 D29 -1.04589 0.00005 0.00000 0.00195 0.00196 -1.04393 D30 0.85649 0.00009 0.00000 0.00148 0.00149 0.85797 D31 -1.11774 -0.00002 0.00000 0.00236 0.00235 -1.11539 D32 1.11982 0.00000 0.00000 0.00248 0.00247 1.12230 D33 3.02220 0.00003 0.00000 0.00200 0.00200 3.02420 D34 1.01332 -0.00006 0.00000 0.00105 0.00105 1.01437 D35 -3.03230 -0.00004 0.00000 0.00117 0.00117 -3.03113 D36 -1.12993 0.00000 0.00000 0.00070 0.00070 -1.12923 D37 0.77320 0.00005 0.00000 0.00868 0.00868 0.78187 D38 -1.25201 0.00005 0.00000 0.00873 0.00873 -1.24328 D39 2.92842 0.00006 0.00000 0.00798 0.00797 2.93640 D40 -2.32657 0.00001 0.00000 0.01111 0.01111 -2.31546 D41 1.93141 0.00001 0.00000 0.01115 0.01116 1.94257 D42 -0.17134 0.00002 0.00000 0.01041 0.01041 -0.16094 D43 -1.15476 0.00005 0.00000 0.01082 0.01081 -1.14394 D44 3.10322 0.00006 0.00000 0.01086 0.01086 3.11409 D45 1.00047 0.00007 0.00000 0.01011 0.01011 1.01058 D46 -0.80459 -0.00007 0.00000 0.00639 0.00640 -0.79819 D47 -2.96000 -0.00007 0.00000 0.00607 0.00608 -2.95392 D48 1.21609 -0.00007 0.00000 0.00637 0.00637 1.22247 D49 2.29455 -0.00002 0.00000 0.00392 0.00392 2.29847 D50 0.13915 -0.00003 0.00000 0.00360 0.00360 0.14275 D51 -1.96795 -0.00002 0.00000 0.00390 0.00390 -1.96405 D52 1.23683 -0.00001 0.00000 0.00859 0.00859 1.24542 D53 -0.91857 -0.00001 0.00000 0.00827 0.00827 -0.91030 D54 -3.02567 -0.00001 0.00000 0.00857 0.00856 -3.01710 D55 1.03032 -0.00001 0.00000 0.00130 0.00129 1.03162 D56 -3.01021 -0.00001 0.00000 0.00118 0.00118 -3.00903 D57 -0.86954 -0.00002 0.00000 0.00121 0.00120 -0.86833 D58 -1.14224 0.00003 0.00000 0.00165 0.00165 -1.14058 D59 1.10042 0.00003 0.00000 0.00153 0.00154 1.10195 D60 -3.04210 0.00002 0.00000 0.00156 0.00156 -3.04053 D61 3.01858 0.00003 0.00000 -0.00106 -0.00106 3.01752 D62 -1.02195 0.00003 0.00000 -0.00118 -0.00118 -1.02313 D63 1.11872 0.00002 0.00000 -0.00115 -0.00115 1.11757 D64 0.02165 0.00000 0.00000 -0.01336 -0.01336 0.00829 D65 2.20456 0.00001 0.00000 -0.01352 -0.01352 2.19104 D66 -2.06939 0.00001 0.00000 -0.01374 -0.01374 -2.08313 D67 -2.16292 0.00000 0.00000 -0.01351 -0.01351 -2.17642 D68 0.01999 0.00001 0.00000 -0.01367 -0.01367 0.00633 D69 2.02923 0.00001 0.00000 -0.01388 -0.01388 2.01535 D70 2.11150 0.00001 0.00000 -0.01367 -0.01368 2.09782 D71 -1.98878 0.00001 0.00000 -0.01383 -0.01384 -2.00261 D72 0.02046 0.00001 0.00000 -0.01405 -0.01405 0.00641 D73 0.01185 -0.00001 0.00000 -0.00296 -0.00296 0.00888 D74 -1.53528 0.00009 0.00000 -0.00185 -0.00185 -1.53713 D75 1.69448 0.00010 0.00000 -0.00268 -0.00268 1.69181 D76 1.54775 -0.00006 0.00000 -0.00099 -0.00100 1.54676 D77 0.00063 0.00004 0.00000 0.00012 0.00012 0.00075 D78 -3.05280 0.00006 0.00000 -0.00071 -0.00071 -3.05351 D79 -1.67806 -0.00017 0.00000 -0.00123 -0.00123 -1.67929 D80 3.05800 -0.00007 0.00000 -0.00012 -0.00012 3.05789 D81 0.00458 -0.00006 0.00000 -0.00094 -0.00094 0.00364 D82 -1.86234 0.00011 0.00000 0.00067 0.00068 -1.86167 D83 1.27428 0.00013 0.00000 0.00064 0.00064 1.27492 D84 3.05687 -0.00007 0.00000 0.00072 0.00072 3.05759 D85 -0.08969 -0.00004 0.00000 0.00069 0.00068 -0.08901 D86 -0.00764 0.00004 0.00000 0.00094 0.00094 -0.00670 D87 3.12898 0.00006 0.00000 0.00091 0.00090 3.12989 D88 1.83259 0.00020 0.00000 -0.00010 -0.00011 1.83249 D89 -1.30731 0.00012 0.00000 0.00016 0.00015 -1.30716 D90 -0.00008 0.00006 0.00000 0.00065 0.00065 0.00057 D91 -3.13998 -0.00002 0.00000 0.00091 0.00091 -3.13907 D92 -3.06105 0.00007 0.00000 -0.00010 -0.00010 -3.06114 D93 0.08223 -0.00001 0.00000 0.00016 0.00016 0.08240 D94 -0.00471 -0.00004 0.00000 -0.00005 -0.00005 -0.00476 D95 3.13554 0.00002 0.00000 -0.00025 -0.00025 3.13529 D96 0.00746 0.00000 0.00000 -0.00052 -0.00052 0.00694 D97 -3.13019 -0.00002 0.00000 -0.00049 -0.00049 -3.13068 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.030288 0.001800 NO RMS Displacement 0.006630 0.001200 NO Predicted change in Energy=-1.076152D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.702804 -0.803582 -0.654306 2 6 0 1.539872 -1.317218 0.024613 3 6 0 1.581987 1.362226 -0.038580 4 6 0 2.717923 0.779249 -0.707277 5 1 0 3.640075 -1.068731 -0.091229 6 1 0 2.794518 -1.209620 -1.694131 7 1 0 3.675122 1.062253 -0.188324 8 1 0 2.790408 1.114237 -1.773850 9 6 0 1.154698 -0.735015 1.284563 10 1 0 0.142942 -1.078958 1.616727 11 1 0 1.894000 -1.001904 2.089583 12 6 0 1.185985 0.852164 1.248769 13 1 0 0.190369 1.249133 1.570754 14 1 0 1.940805 1.126719 2.036513 15 1 0 1.009825 2.154944 -0.533616 16 1 0 0.947736 -2.113839 -0.439011 17 6 0 -0.666426 -0.643427 -1.324292 18 1 0 -1.081043 -1.319048 -0.576684 19 6 0 -0.659564 0.715255 -1.351401 20 1 0 -1.066458 1.424721 -0.631444 21 6 0 -0.074817 1.143932 -2.655753 22 6 0 -0.081591 -1.129602 -2.608269 23 8 0 0.260741 -0.009715 -3.393922 24 8 0 0.159701 2.218128 -3.181431 25 8 0 0.151151 -2.225965 -3.086826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441237 0.000000 3 C 2.515169 2.680521 0.000000 4 C 1.583789 2.513690 1.441309 0.000000 5 H 1.125094 2.118022 3.185601 2.155205 0.000000 6 H 1.120051 2.130679 3.290209 2.221563 1.817721 7 H 2.154967 3.204141 2.119817 1.125004 2.133483 8 H 2.222405 3.272657 2.129071 1.120290 2.884181 9 C 2.482045 1.440415 2.516287 2.950270 2.860292 10 H 3.433120 2.131434 3.281809 3.935029 3.891935 11 H 2.867476 2.118710 3.196176 3.416691 2.794492 12 C 2.943455 2.515953 1.440225 2.485612 3.392343 13 H 3.934064 3.286012 2.130574 3.434930 4.476064 14 H 3.398119 3.190818 2.119015 2.872809 3.497829 15 H 3.410809 3.556470 1.095824 2.200067 4.184018 16 H 2.200771 1.095526 3.556073 3.402277 2.908934 17 C 3.438930 2.672319 3.275830 3.722705 4.499698 18 H 3.819585 2.689007 3.817134 4.341894 4.752608 19 C 3.754774 3.295737 2.677055 3.438955 4.822607 20 H 4.378720 3.839479 2.714710 3.839781 5.353558 21 C 3.938754 3.981060 3.105197 3.424755 5.027235 22 C 3.417180 3.097807 3.947151 3.885197 4.493328 23 O 3.754916 3.877128 3.858269 3.725355 4.842437 24 O 4.688760 4.968125 3.554290 3.838790 5.697877 25 O 3.801482 3.526389 4.920794 4.613229 4.741876 6 7 8 9 10 6 H 0.000000 7 H 2.864319 0.000000 8 H 2.325227 1.816401 0.000000 9 C 3.433202 3.428135 3.930543 0.000000 10 H 4.243784 4.507692 4.828581 1.119053 0.000000 11 H 3.894941 3.552746 4.495299 1.125102 1.815416 12 C 3.936876 2.881870 3.432067 1.587891 2.225436 13 H 4.846290 3.908041 4.238488 2.224563 2.329028 14 H 4.483861 2.821686 3.903953 2.156258 2.876377 15 H 3.981484 2.901208 2.406601 3.417400 3.979143 16 H 2.409055 4.193930 3.949394 2.216911 2.438182 17 C 3.526398 4.800917 3.903996 3.182924 3.081291 18 H 4.034927 5.333153 4.726755 2.967132 2.523259 19 C 3.969041 4.501406 3.498565 3.513280 3.559915 20 H 4.793348 4.776015 4.034465 3.642674 3.575658 21 C 3.833668 4.489646 2.998025 4.535222 4.821073 22 C 3.018949 4.977274 3.738910 4.103443 4.231260 23 O 3.278580 4.804474 3.207354 4.818033 5.124818 24 O 4.572065 4.759508 3.181271 5.445748 5.821801 25 O 3.155939 5.624239 4.454945 4.726423 4.841395 11 12 13 14 15 11 H 0.000000 12 C 2.155417 0.000000 13 H 2.870315 1.119156 0.000000 14 H 2.129799 1.125022 1.815473 0.000000 15 H 4.198646 2.214760 2.433181 2.920536 0.000000 16 H 2.919864 3.420898 3.990281 4.197097 4.270283 17 C 4.282386 3.505548 3.563310 4.607178 3.356467 18 H 4.007548 3.631234 3.580996 4.684244 4.054898 19 C 4.616243 3.191502 3.089726 4.290593 2.351242 20 H 4.696468 2.989402 2.541678 4.031183 2.203122 21 C 5.567681 4.113399 4.236125 5.106897 2.588834 22 C 5.097948 4.517841 4.816282 5.545725 4.035296 23 O 5.806962 4.811808 5.122272 5.796872 3.664455 24 O 6.415605 4.748241 4.850068 5.620538 2.781660 25 O 5.597415 5.416932 5.811274 6.379025 5.142817 16 17 18 19 20 16 H 0.000000 17 C 2.356131 0.000000 18 H 2.183253 1.089627 0.000000 19 C 3.379296 1.358970 2.217254 0.000000 20 H 4.076201 2.217499 2.744354 1.089606 0.000000 21 C 4.070950 2.305958 3.376579 1.492323 2.271568 22 C 2.594979 1.492311 2.272032 2.305920 3.376738 23 O 3.691992 2.354697 3.384016 2.354663 3.383836 24 O 5.187274 3.509978 4.564621 2.505760 2.938604 25 O 2.767317 2.505870 2.939662 3.509948 4.564973 21 22 23 24 25 21 C 0.000000 22 C 2.274040 0.000000 23 O 1.410104 1.410174 0.000000 24 O 1.218702 3.405001 2.240234 0.000000 25 O 3.404863 1.218687 2.240108 4.445108 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.355763 0.807532 1.440315 2 6 0 1.437891 1.329370 0.099381 3 6 0 1.394297 -1.350342 0.148739 4 6 0 1.311647 -0.775403 1.467823 5 1 0 2.281874 1.066892 2.024170 6 1 0 0.470219 1.212173 1.994022 7 1 0 2.206109 -1.064351 2.085952 8 1 0 0.391838 -1.111665 2.011815 9 6 0 2.387000 0.750677 -0.816644 10 1 0 2.227544 1.101562 -1.867231 11 1 0 3.439658 1.013268 -0.518632 12 6 0 2.365501 -0.836702 -0.782488 13 1 0 2.202529 -1.226826 -1.818708 14 1 0 3.408492 -1.115657 -0.466215 15 1 0 0.692471 -2.139625 -0.143329 16 1 0 0.758765 2.129546 -0.214758 17 6 0 -0.763174 0.669192 -1.264720 18 1 0 -0.281622 1.348105 -1.967908 19 6 0 -0.787417 -0.689526 -1.254852 20 1 0 -0.330266 -1.395741 -1.947323 21 6 0 -1.688415 -1.123046 -0.147020 22 6 0 -1.643828 1.150518 -0.160290 23 8 0 -2.192985 0.027798 0.492793 24 8 0 -2.054141 -2.199167 0.292801 25 8 0 -1.963275 2.244956 0.270242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1494154 0.7215318 0.5921056 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.4655883907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000688 -0.000176 -0.000370 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.697423247527E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010056 0.000003911 0.000069804 2 6 0.000133672 0.000037471 -0.000029626 3 6 -0.000139827 0.000092911 -0.000118962 4 6 0.000015602 0.000035536 0.000019071 5 1 0.000029732 -0.000054025 -0.000075483 6 1 0.000062600 0.000069450 0.000087659 7 1 -0.000026971 -0.000020397 0.000059491 8 1 0.000091921 0.000035341 0.000050146 9 6 0.000006847 0.000046409 -0.000022266 10 1 -0.000006839 0.000005967 -0.000018123 11 1 -0.000014083 -0.000000017 0.000012455 12 6 0.000073464 -0.000036030 -0.000009334 13 1 0.000028683 0.000036102 0.000039692 14 1 0.000041317 -0.000046085 -0.000023224 15 1 -0.000076499 -0.000007902 0.000080460 16 1 -0.000090312 0.000000569 0.000114860 17 6 0.000048056 -0.000110440 -0.000001166 18 1 -0.000082759 -0.000022402 -0.000071610 19 6 0.000040371 -0.000084308 -0.000039145 20 1 0.000071372 0.000045938 -0.000009420 21 6 0.000022635 -0.000054841 0.000006602 22 6 -0.000064092 0.000065944 0.000000089 23 8 -0.000113823 0.000033637 -0.000086954 24 8 0.000027026 0.000017184 0.000017247 25 8 -0.000088149 -0.000089923 -0.000052262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139827 RMS 0.000059144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205778 RMS 0.000053662 Search for a saddle point. Step number 108 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 86 87 88 89 90 91 92 93 94 101 102 103 104 105 106 107 108 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00572 0.00013 0.00179 0.00335 0.00446 Eigenvalues --- 0.00866 0.01051 0.01476 0.01921 0.02094 Eigenvalues --- 0.02338 0.02613 0.03089 0.03161 0.03396 Eigenvalues --- 0.03668 0.03729 0.03844 0.04042 0.04475 Eigenvalues --- 0.04548 0.04867 0.05038 0.05406 0.05670 Eigenvalues --- 0.06096 0.06382 0.06557 0.06889 0.07104 Eigenvalues --- 0.07533 0.07758 0.08506 0.09285 0.09956 Eigenvalues --- 0.11078 0.12574 0.12990 0.14576 0.16657 Eigenvalues --- 0.17201 0.18616 0.22334 0.26392 0.28768 Eigenvalues --- 0.31055 0.31635 0.31757 0.31965 0.33016 Eigenvalues --- 0.33651 0.34167 0.34939 0.35278 0.35391 Eigenvalues --- 0.35845 0.36766 0.37761 0.38777 0.39335 Eigenvalues --- 0.42232 0.46548 0.46819 0.47849 0.56401 Eigenvalues --- 0.60058 0.71921 1.18768 1.20227 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D41 D49 1 0.56168 0.37631 -0.23176 0.22766 -0.22310 D40 D42 D50 A18 A12 1 0.21007 0.19331 -0.19268 -0.18951 -0.11933 RFO step: Lambda0=2.002599348D-08 Lambda=-2.26705443D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00695526 RMS(Int)= 0.00002956 Iteration 2 RMS(Cart)= 0.00003622 RMS(Int)= 0.00000784 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72354 0.00007 0.00000 0.00011 0.00011 2.72365 R2 2.99293 0.00003 0.00000 0.00002 0.00003 2.99295 R3 2.12612 0.00000 0.00000 0.00002 0.00002 2.12614 R4 2.11659 -0.00010 0.00000 0.00006 0.00006 2.11665 R5 2.72199 -0.00003 0.00000 -0.00016 -0.00016 2.72183 R6 2.07024 0.00000 0.00000 0.00000 0.00000 2.07024 R7 5.04995 0.00021 0.00000 -0.00237 -0.00237 5.04759 R8 2.72368 -0.00001 0.00000 -0.00020 -0.00020 2.72348 R9 2.72163 -0.00005 0.00000 0.00008 0.00008 2.72171 R10 2.07081 0.00000 0.00000 -0.00001 -0.00001 2.07080 R11 5.05890 0.00005 0.00000 0.00177 0.00177 5.06067 R12 2.12595 0.00000 0.00000 0.00001 0.00001 2.12596 R13 2.11704 -0.00003 0.00000 -0.00021 -0.00021 2.11683 R14 2.11470 0.00000 0.00000 -0.00008 -0.00008 2.11463 R15 2.12614 0.00000 0.00000 0.00002 0.00002 2.12616 R16 3.00068 -0.00008 0.00000 0.00019 0.00018 3.00086 R17 2.11490 0.00000 0.00000 0.00007 0.00007 2.11497 R18 2.12598 0.00000 0.00000 -0.00005 -0.00005 2.12593 R19 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 R20 2.56808 0.00007 0.00000 -0.00007 -0.00007 2.56801 R21 2.82006 0.00000 0.00000 0.00003 0.00003 2.82009 R22 2.05906 0.00000 0.00000 0.00000 0.00000 2.05905 R23 2.82008 0.00000 0.00000 0.00001 0.00001 2.82010 R24 2.66471 0.00000 0.00000 0.00008 0.00008 2.66480 R25 2.30301 0.00001 0.00000 -0.00003 -0.00003 2.30299 R26 2.66484 0.00003 0.00000 -0.00007 -0.00007 2.66477 R27 2.30298 0.00008 0.00000 0.00002 0.00002 2.30300 A1 1.96019 -0.00002 0.00000 0.00063 0.00058 1.96078 A2 1.93099 0.00000 0.00000 0.00024 0.00025 1.93123 A3 1.95433 0.00007 0.00000 -0.00065 -0.00063 1.95370 A4 1.81761 0.00004 0.00000 -0.00062 -0.00061 1.81700 A5 1.90759 -0.00005 0.00000 0.00066 0.00068 1.90827 A6 1.88702 -0.00005 0.00000 -0.00027 -0.00028 1.88674 A7 2.07575 -0.00007 0.00000 0.00017 0.00016 2.07591 A8 2.08970 0.00012 0.00000 -0.00040 -0.00039 2.08931 A9 1.91617 0.00010 0.00000 -0.00158 -0.00158 1.91458 A10 2.11712 -0.00005 0.00000 0.00029 0.00029 2.11742 A11 1.68992 -0.00001 0.00000 0.00158 0.00158 1.69150 A12 1.07410 -0.00005 0.00000 0.00133 0.00133 1.07544 A13 2.08078 -0.00006 0.00000 -0.00023 -0.00024 2.08053 A14 2.08807 0.00008 0.00000 -0.00027 -0.00026 2.08781 A15 1.91202 0.00008 0.00000 0.00500 0.00499 1.91701 A16 2.11347 -0.00002 0.00000 0.00044 0.00043 2.11390 A17 1.69363 -0.00002 0.00000 -0.00485 -0.00484 1.68879 A18 1.06569 0.00001 0.00000 -0.00112 -0.00111 1.06458 A19 1.96188 0.00000 0.00000 -0.00043 -0.00048 1.96141 A20 1.81739 0.00002 0.00000 0.00042 0.00043 1.81782 A21 1.90848 -0.00001 0.00000 -0.00057 -0.00055 1.90793 A22 1.93350 -0.00003 0.00000 -0.00038 -0.00037 1.93313 A23 1.95169 0.00003 0.00000 0.00063 0.00065 1.95234 A24 1.88483 -0.00001 0.00000 0.00033 0.00032 1.88515 A25 1.95754 -0.00001 0.00000 0.00043 0.00044 1.95798 A26 1.93293 0.00000 0.00000 -0.00039 -0.00038 1.93255 A27 1.95954 0.00002 0.00000 0.00008 0.00005 1.95959 A28 1.88473 0.00000 0.00000 0.00032 0.00032 1.88505 A29 1.90892 -0.00001 0.00000 -0.00060 -0.00058 1.90834 A30 1.81346 -0.00001 0.00000 0.00014 0.00015 1.81361 A31 1.96012 0.00002 0.00000 -0.00008 -0.00012 1.96000 A32 1.95643 0.00000 0.00000 -0.00038 -0.00036 1.95607 A33 1.93368 -0.00001 0.00000 0.00049 0.00050 1.93418 A34 1.90766 -0.00001 0.00000 0.00045 0.00046 1.90812 A35 1.81457 -0.00001 0.00000 -0.00019 -0.00018 1.81440 A36 1.88479 0.00001 0.00000 -0.00028 -0.00029 1.88451 A37 1.38115 0.00003 0.00000 0.00029 0.00029 1.38144 A38 1.83173 -0.00012 0.00000 0.00049 0.00049 1.83222 A39 1.59940 0.00019 0.00000 -0.00083 -0.00083 1.59858 A40 2.25948 0.00001 0.00000 -0.00016 -0.00015 2.25933 A41 2.13820 -0.00001 0.00000 0.00013 0.00013 2.13833 A42 1.88239 -0.00001 0.00000 0.00002 0.00002 1.88241 A43 1.80911 0.00010 0.00000 -0.00042 -0.00043 1.80869 A44 1.40128 -0.00015 0.00000 -0.00081 -0.00081 1.40047 A45 1.60192 0.00010 0.00000 0.00119 0.00119 1.60311 A46 2.25999 0.00003 0.00000 -0.00001 -0.00001 2.25998 A47 1.88242 -0.00002 0.00000 0.00001 0.00001 1.88244 A48 2.13745 -0.00001 0.00000 0.00002 0.00002 2.13747 A49 1.89208 0.00003 0.00000 -0.00004 -0.00004 1.89204 A50 2.35408 -0.00003 0.00000 0.00007 0.00007 2.35415 A51 2.03703 0.00000 0.00000 -0.00003 -0.00003 2.03700 A52 1.89206 0.00001 0.00000 -0.00001 -0.00001 1.89206 A53 2.35434 -0.00004 0.00000 -0.00003 -0.00003 2.35431 A54 2.03678 0.00003 0.00000 0.00003 0.00003 2.03681 A55 1.87580 -0.00001 0.00000 0.00001 0.00001 1.87581 D1 -0.81422 -0.00003 0.00000 0.00909 0.00910 -0.80512 D2 2.29036 0.00000 0.00000 0.01083 0.01083 2.30119 D3 1.10689 -0.00002 0.00000 0.01008 0.01008 1.11697 D4 1.20854 0.00000 0.00000 0.00886 0.00886 1.21740 D5 -1.97007 0.00003 0.00000 0.01059 0.01059 -1.95948 D6 3.12965 0.00002 0.00000 0.00985 0.00984 3.13949 D7 -2.96831 -0.00001 0.00000 0.00824 0.00825 -2.96006 D8 0.13627 0.00002 0.00000 0.00997 0.00998 0.14624 D9 -1.04720 0.00000 0.00000 0.00923 0.00923 -1.03797 D10 0.02340 0.00000 0.00000 -0.01602 -0.01602 0.00738 D11 2.11727 -0.00003 0.00000 -0.01645 -0.01645 2.10082 D12 -2.15507 -0.00003 0.00000 -0.01611 -0.01611 -2.17118 D13 -2.06668 -0.00001 0.00000 -0.01625 -0.01625 -2.08293 D14 0.02718 -0.00004 0.00000 -0.01668 -0.01668 0.01051 D15 2.03803 -0.00005 0.00000 -0.01634 -0.01633 2.02170 D16 2.20343 0.00004 0.00000 -0.01592 -0.01592 2.18751 D17 -1.98589 0.00001 0.00000 -0.01634 -0.01635 -2.00224 D18 0.02495 0.00001 0.00000 -0.01601 -0.01601 0.00895 D19 2.95461 0.00004 0.00000 0.00628 0.00627 2.96088 D20 -1.22162 0.00004 0.00000 0.00671 0.00670 -1.21491 D21 0.79682 0.00004 0.00000 0.00668 0.00667 0.80349 D22 -0.14937 0.00001 0.00000 0.00453 0.00453 -0.14484 D23 1.95759 0.00000 0.00000 0.00496 0.00496 1.96256 D24 -2.30715 0.00001 0.00000 0.00493 0.00493 -2.30222 D25 0.91060 -0.00005 0.00000 0.00705 0.00705 0.91765 D26 3.01756 -0.00005 0.00000 0.00748 0.00748 3.02505 D27 -1.24719 -0.00005 0.00000 0.00745 0.00745 -1.23973 D28 3.00157 0.00003 0.00000 0.00193 0.00194 3.00351 D29 -1.04393 0.00005 0.00000 0.00181 0.00182 -1.04211 D30 0.85797 0.00008 0.00000 0.00165 0.00166 0.85963 D31 -1.11539 -0.00002 0.00000 0.00232 0.00231 -1.11307 D32 1.12230 0.00000 0.00000 0.00220 0.00219 1.12449 D33 3.02420 0.00003 0.00000 0.00204 0.00203 3.02623 D34 1.01437 -0.00006 0.00000 0.00150 0.00150 1.01587 D35 -3.03113 -0.00004 0.00000 0.00138 0.00138 -3.02975 D36 -1.12923 -0.00001 0.00000 0.00122 0.00122 -1.12801 D37 0.78187 0.00006 0.00000 0.00946 0.00946 0.79133 D38 -1.24328 0.00005 0.00000 0.00946 0.00946 -1.23382 D39 2.93640 0.00006 0.00000 0.00887 0.00886 2.94526 D40 -2.31546 0.00000 0.00000 0.01120 0.01120 -2.30426 D41 1.94257 0.00000 0.00000 0.01119 0.01120 1.95377 D42 -0.16094 0.00001 0.00000 0.01061 0.01060 -0.15033 D43 -1.14394 0.00006 0.00000 0.01220 0.01220 -1.13174 D44 3.11409 0.00005 0.00000 0.01220 0.01220 3.12629 D45 1.01058 0.00007 0.00000 0.01161 0.01161 1.02219 D46 -0.79819 -0.00007 0.00000 0.00633 0.00633 -0.79186 D47 -2.95392 -0.00007 0.00000 0.00608 0.00609 -2.94782 D48 1.22247 -0.00007 0.00000 0.00636 0.00636 1.22882 D49 2.29847 -0.00002 0.00000 0.00455 0.00455 2.30302 D50 0.14275 -0.00002 0.00000 0.00431 0.00431 0.14706 D51 -1.96405 -0.00001 0.00000 0.00458 0.00457 -1.95948 D52 1.24542 -0.00002 0.00000 0.00898 0.00898 1.25440 D53 -0.91030 -0.00002 0.00000 0.00874 0.00874 -0.90156 D54 -3.01710 -0.00001 0.00000 0.00901 0.00901 -3.00810 D55 1.03162 -0.00002 0.00000 0.00021 0.00020 1.03181 D56 -3.00903 -0.00001 0.00000 0.00007 0.00006 -3.00898 D57 -0.86833 -0.00004 0.00000 -0.00007 -0.00008 -0.86842 D58 -1.14058 0.00003 0.00000 0.00101 0.00102 -1.13957 D59 1.10195 0.00004 0.00000 0.00087 0.00088 1.10283 D60 -3.04053 0.00001 0.00000 0.00073 0.00074 -3.03980 D61 3.01752 0.00004 0.00000 -0.00250 -0.00250 3.01502 D62 -1.02313 0.00005 0.00000 -0.00264 -0.00264 -1.02577 D63 1.11757 0.00002 0.00000 -0.00278 -0.00278 1.11479 D64 0.00829 0.00001 0.00000 -0.01363 -0.01363 -0.00534 D65 2.19104 0.00001 0.00000 -0.01384 -0.01384 2.17720 D66 -2.08313 0.00001 0.00000 -0.01406 -0.01406 -2.09718 D67 -2.17642 0.00001 0.00000 -0.01379 -0.01379 -2.19021 D68 0.00633 0.00001 0.00000 -0.01400 -0.01400 -0.00767 D69 2.01535 0.00001 0.00000 -0.01422 -0.01422 2.00113 D70 2.09782 0.00001 0.00000 -0.01397 -0.01397 2.08385 D71 -2.00261 0.00002 0.00000 -0.01418 -0.01418 -2.01680 D72 0.00641 0.00001 0.00000 -0.01440 -0.01440 -0.00799 D73 0.00888 -0.00001 0.00000 -0.00255 -0.00255 0.00633 D74 -1.53713 0.00009 0.00000 -0.00114 -0.00114 -1.53826 D75 1.69181 0.00013 0.00000 -0.00140 -0.00141 1.69040 D76 1.54676 -0.00007 0.00000 -0.00181 -0.00181 1.54495 D77 0.00075 0.00004 0.00000 -0.00039 -0.00039 0.00035 D78 -3.05351 0.00007 0.00000 -0.00066 -0.00066 -3.05417 D79 -1.67929 -0.00018 0.00000 -0.00183 -0.00183 -1.68112 D80 3.05789 -0.00007 0.00000 -0.00041 -0.00041 3.05748 D81 0.00364 -0.00004 0.00000 -0.00068 -0.00068 0.00296 D82 -1.86167 0.00008 0.00000 0.00040 0.00041 -1.86126 D83 1.27492 0.00013 0.00000 0.00058 0.00058 1.27550 D84 3.05759 -0.00008 0.00000 0.00061 0.00061 3.05820 D85 -0.08901 -0.00004 0.00000 0.00078 0.00078 -0.08823 D86 -0.00670 0.00002 0.00000 0.00064 0.00064 -0.00606 D87 3.12989 0.00006 0.00000 0.00082 0.00081 3.13070 D88 1.83249 0.00019 0.00000 0.00047 0.00046 1.83295 D89 -1.30716 0.00011 0.00000 0.00074 0.00074 -1.30642 D90 0.00057 0.00005 0.00000 0.00050 0.00051 0.00108 D91 -3.13907 -0.00003 0.00000 0.00078 0.00078 -3.13829 D92 -3.06114 0.00008 0.00000 0.00026 0.00026 -3.06088 D93 0.08240 0.00000 0.00000 0.00054 0.00054 0.08293 D94 -0.00476 -0.00004 0.00000 -0.00009 -0.00010 -0.00486 D95 3.13529 0.00003 0.00000 -0.00031 -0.00031 3.13497 D96 0.00694 0.00002 0.00000 -0.00031 -0.00031 0.00663 D97 -3.13068 -0.00002 0.00000 -0.00045 -0.00045 -3.13113 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.033800 0.001800 NO RMS Displacement 0.006954 0.001200 NO Predicted change in Energy=-1.132423D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.700694 -0.802531 -0.659714 2 6 0 1.539965 -1.316503 0.022834 3 6 0 1.583353 1.362942 -0.038453 4 6 0 2.723175 0.780578 -0.700814 5 1 0 3.640616 -1.075810 -0.104988 6 1 0 2.783692 -1.201820 -1.702912 7 1 0 3.676322 1.056014 -0.170438 8 1 0 2.807287 1.122469 -1.764219 9 6 0 1.158870 -0.735131 1.284309 10 1 0 0.151037 -1.084012 1.623047 11 1 0 1.904738 -0.996932 2.084949 12 6 0 1.180595 0.852261 1.246598 13 1 0 0.180154 1.243953 1.560110 14 1 0 1.927281 1.132341 2.040089 15 1 0 1.012850 2.154350 -0.537475 16 1 0 0.947454 -2.113982 -0.438830 17 6 0 -0.667236 -0.642324 -1.321914 18 1 0 -1.081486 -1.316008 -0.572356 19 6 0 -0.659191 0.716261 -1.351633 20 1 0 -1.064750 1.427459 -0.632635 21 6 0 -0.074990 1.141937 -2.657220 22 6 0 -0.084622 -1.131517 -2.605774 23 8 0 0.258404 -0.013478 -3.393689 24 8 0 0.160744 2.214869 -3.184898 25 8 0 0.145808 -2.229048 -3.082797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441295 0.000000 3 C 2.514694 2.680496 0.000000 4 C 1.583802 2.514240 1.441202 0.000000 5 H 1.125103 2.118256 3.191280 2.154735 0.000000 6 H 1.120081 2.130307 3.284698 2.222108 1.817569 7 H 2.155326 3.198470 2.119467 1.125012 2.133127 8 H 2.221918 3.278452 2.129345 1.120176 2.877484 9 C 2.482134 1.440328 2.516306 2.947056 2.864485 10 H 3.433799 2.131631 3.286289 3.936105 3.894013 11 H 2.864352 2.118372 3.190787 3.404387 2.795589 12 C 2.946704 2.516005 1.440266 2.485379 3.405283 13 H 3.933045 3.281500 2.130383 3.434160 4.486497 14 H 3.410401 3.196274 2.119387 2.875715 3.523181 15 H 3.406891 3.555083 1.095821 2.199805 4.186423 16 H 2.200578 1.095525 3.557200 3.405922 2.905577 17 C 3.436150 2.671067 3.276205 3.728982 4.497378 18 H 3.817875 2.688169 3.816174 4.345989 4.751250 19 C 3.751574 3.295083 2.677992 3.445011 4.822238 20 H 4.376318 3.839727 2.714713 3.843369 5.355860 21 C 3.933879 3.979283 3.107553 3.433341 5.023745 22 C 3.413702 3.095655 3.949127 3.894702 4.487141 23 O 3.749933 3.874648 3.861039 3.735933 4.835644 24 O 4.683226 4.966124 3.556644 3.846286 5.694201 25 O 3.799174 3.524395 4.923104 4.623258 4.734024 6 7 8 9 10 6 H 0.000000 7 H 2.871076 0.000000 8 H 2.325217 1.816528 0.000000 9 C 3.432395 3.414975 3.932109 0.000000 10 H 4.243436 4.497103 4.837126 1.119012 0.000000 11 H 3.893896 3.527019 4.485816 1.125114 1.815600 12 C 3.935578 2.877179 3.432806 1.587989 2.225052 13 H 4.838133 3.905548 4.238838 2.225023 2.328998 14 H 4.493529 2.819823 3.904775 2.156179 2.870747 15 H 3.969635 2.904332 2.406176 3.418965 3.987175 16 H 2.408675 4.191376 3.961092 2.217010 2.438535 17 C 3.516689 4.803826 3.922045 3.183658 3.088276 18 H 4.028746 5.331487 4.742284 2.967122 2.528384 19 C 3.956751 4.506365 3.514498 3.515690 3.570178 20 H 4.782166 4.778008 4.045512 3.646362 3.587997 21 C 3.817848 4.501534 3.017507 4.536678 4.829764 22 C 3.007878 4.986065 3.761888 4.103187 4.235648 23 O 3.263122 4.818227 3.231462 4.818224 5.130809 24 O 4.555207 4.773804 3.196225 5.447254 5.830870 25 O 3.149240 5.633648 4.478256 4.725431 4.843150 11 12 13 14 15 11 H 0.000000 12 C 2.155627 0.000000 13 H 2.875971 1.119194 0.000000 14 H 2.129864 1.124995 1.815293 0.000000 15 H 4.195610 2.215060 2.433530 2.919679 0.000000 16 H 2.921241 3.419594 3.982492 4.200442 4.269973 17 C 4.283400 3.499360 3.547137 4.602610 3.355506 18 H 4.010064 3.623119 3.562660 4.676746 4.053497 19 C 4.617234 3.186551 3.075907 4.285643 2.350887 20 H 4.699020 2.983948 2.528160 4.022785 2.203145 21 C 5.566170 4.110985 4.226273 5.106261 2.588763 22 C 5.096915 4.514080 4.802870 5.545886 4.034752 23 O 5.804573 4.809594 5.111495 5.798620 3.664235 24 O 6.413148 4.747100 4.843363 5.620767 2.781833 25 O 5.596208 5.413771 5.798233 6.380952 5.142432 16 17 18 19 20 16 H 0.000000 17 C 2.356446 0.000000 18 H 2.184305 1.089628 0.000000 19 C 3.380059 1.358934 2.217143 0.000000 20 H 4.077785 2.217459 2.744180 1.089604 0.000000 21 C 4.070339 2.305946 3.376564 1.492330 2.271584 22 C 2.593466 1.492329 2.272127 2.305924 3.376727 23 O 3.690271 2.354678 3.384052 2.354675 3.383852 24 O 5.186402 3.509960 4.564603 2.505790 2.938690 25 O 2.765220 2.505882 2.939764 3.509958 4.564952 21 22 23 24 25 21 C 0.000000 22 C 2.274056 0.000000 23 O 1.410149 1.410138 0.000000 24 O 1.218687 3.404980 2.240237 0.000000 25 O 3.404909 1.218698 2.240108 4.445115 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.350376 0.804929 1.441637 2 6 0 1.434686 1.329887 0.101994 3 6 0 1.397284 -1.349982 0.146321 4 6 0 1.322490 -0.778420 1.467225 5 1 0 2.270435 1.072546 2.031323 6 1 0 0.457830 1.200493 1.990703 7 1 0 2.226328 -1.059674 2.075193 8 1 0 0.411772 -1.124080 2.020311 9 6 0 2.386948 0.755200 -0.813144 10 1 0 2.233610 1.112876 -1.862307 11 1 0 3.438572 1.013566 -0.507829 12 6 0 2.361739 -0.832417 -0.789799 13 1 0 2.188593 -1.215420 -1.827066 14 1 0 3.406880 -1.115940 -0.484989 15 1 0 0.693511 -2.138409 -0.143353 16 1 0 0.755682 2.130573 -0.211103 17 6 0 -0.763444 0.668882 -1.263984 18 1 0 -0.281650 1.347958 -1.966849 19 6 0 -0.787509 -0.689806 -1.254567 20 1 0 -0.330263 -1.395721 -1.947278 21 6 0 -1.688152 -1.123835 -0.146637 22 6 0 -1.644620 1.149766 -0.159753 23 8 0 -2.193224 0.026789 0.493274 24 8 0 -2.053131 -2.200110 0.293387 25 8 0 -1.964905 2.244071 0.270525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1491562 0.7214307 0.5920956 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.4512487013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000657 -0.000306 -0.000473 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.697589731038E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030395 0.000016868 0.000073774 2 6 0.000169154 0.000014583 -0.000010130 3 6 -0.000150778 0.000080250 -0.000143533 4 6 0.000029532 0.000042813 0.000034925 5 1 0.000029409 -0.000054756 -0.000077991 6 1 0.000065654 0.000054066 0.000067288 7 1 -0.000026708 -0.000011801 0.000052281 8 1 0.000104971 0.000018261 0.000036963 9 6 0.000005780 0.000056709 -0.000007701 10 1 -0.000008564 0.000005190 -0.000022552 11 1 -0.000017341 0.000003670 0.000016191 12 6 0.000057703 -0.000050876 -0.000006458 13 1 0.000031582 0.000039185 0.000047665 14 1 0.000048789 -0.000051165 -0.000028168 15 1 -0.000081576 0.000017841 0.000122150 16 1 -0.000133534 0.000021370 0.000114616 17 6 0.000029317 -0.000147923 0.000009149 18 1 -0.000086329 -0.000035871 -0.000079374 19 6 0.000061569 -0.000047055 -0.000079142 20 1 0.000071342 0.000052704 -0.000012358 21 6 0.000014909 -0.000083966 0.000013839 22 6 -0.000052580 0.000061849 -0.000001948 23 8 -0.000125856 0.000042208 -0.000086964 24 8 0.000013333 0.000032384 0.000009581 25 8 -0.000080173 -0.000076538 -0.000042101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169154 RMS 0.000064749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207082 RMS 0.000055129 Search for a saddle point. Step number 109 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 93 102 103 104 105 106 107 108 109 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00572 0.00011 0.00178 0.00327 0.00471 Eigenvalues --- 0.00865 0.01052 0.01474 0.01921 0.02094 Eigenvalues --- 0.02339 0.02611 0.03089 0.03151 0.03393 Eigenvalues --- 0.03668 0.03729 0.03843 0.04042 0.04474 Eigenvalues --- 0.04545 0.04864 0.05038 0.05405 0.05667 Eigenvalues --- 0.06096 0.06382 0.06555 0.06884 0.07087 Eigenvalues --- 0.07532 0.07750 0.08505 0.09283 0.09953 Eigenvalues --- 0.11072 0.12564 0.12987 0.14574 0.16618 Eigenvalues --- 0.17154 0.18567 0.22272 0.26382 0.28768 Eigenvalues --- 0.31042 0.31633 0.31752 0.31965 0.33016 Eigenvalues --- 0.33650 0.34158 0.34936 0.35275 0.35389 Eigenvalues --- 0.35845 0.36698 0.37761 0.38771 0.39334 Eigenvalues --- 0.42151 0.46547 0.46818 0.47839 0.55930 Eigenvalues --- 0.59950 0.71774 1.18752 1.20187 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D41 D49 1 0.56163 0.37566 -0.23095 0.23064 -0.22240 D40 D42 D50 A18 A12 1 0.21297 0.19616 -0.19187 -0.18974 -0.11914 RFO step: Lambda0=2.148298833D-08 Lambda=-2.26946479D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00688995 RMS(Int)= 0.00002877 Iteration 2 RMS(Cart)= 0.00003529 RMS(Int)= 0.00000757 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72365 0.00009 0.00000 0.00023 0.00023 2.72388 R2 2.99295 0.00003 0.00000 -0.00001 -0.00001 2.99295 R3 2.12614 0.00000 0.00000 0.00001 0.00001 2.12615 R4 2.11665 -0.00008 0.00000 0.00015 0.00015 2.11680 R5 2.72183 -0.00002 0.00000 -0.00006 -0.00006 2.72176 R6 2.07024 0.00001 0.00000 0.00003 0.00003 2.07027 R7 5.04759 0.00021 0.00000 -0.00278 -0.00278 5.04481 R8 2.72348 0.00002 0.00000 -0.00011 -0.00012 2.72336 R9 2.72171 -0.00003 0.00000 0.00018 0.00017 2.72188 R10 2.07080 0.00000 0.00000 -0.00001 -0.00001 2.07079 R11 5.06067 0.00007 0.00000 0.00071 0.00070 5.06137 R12 2.12596 0.00000 0.00000 0.00002 0.00002 2.12599 R13 2.11683 -0.00002 0.00000 -0.00010 -0.00010 2.11672 R14 2.11463 0.00000 0.00000 -0.00008 -0.00008 2.11455 R15 2.12616 0.00000 0.00000 0.00001 0.00001 2.12617 R16 3.00086 -0.00009 0.00000 0.00008 0.00008 3.00094 R17 2.11497 0.00000 0.00000 0.00006 0.00006 2.11503 R18 2.12593 0.00000 0.00000 -0.00003 -0.00003 2.12590 R19 2.05910 0.00000 0.00000 0.00002 0.00002 2.05911 R20 2.56801 0.00010 0.00000 0.00008 0.00009 2.56810 R21 2.82009 0.00000 0.00000 0.00005 0.00005 2.82014 R22 2.05905 0.00000 0.00000 0.00001 0.00001 2.05907 R23 2.82010 -0.00001 0.00000 -0.00012 -0.00012 2.81998 R24 2.66480 -0.00001 0.00000 0.00004 0.00004 2.66484 R25 2.30299 0.00003 0.00000 -0.00001 -0.00001 2.30297 R26 2.66477 0.00004 0.00000 -0.00006 -0.00006 2.66472 R27 2.30300 0.00007 0.00000 0.00001 0.00001 2.30301 A1 1.96078 -0.00002 0.00000 0.00049 0.00045 1.96123 A2 1.93123 -0.00001 0.00000 0.00024 0.00025 1.93148 A3 1.95370 0.00007 0.00000 -0.00054 -0.00053 1.95317 A4 1.81700 0.00004 0.00000 -0.00057 -0.00056 1.81644 A5 1.90827 -0.00004 0.00000 0.00075 0.00077 1.90904 A6 1.88674 -0.00005 0.00000 -0.00040 -0.00040 1.88633 A7 2.07591 -0.00007 0.00000 0.00007 0.00006 2.07597 A8 2.08931 0.00013 0.00000 -0.00012 -0.00012 2.08919 A9 1.91458 0.00011 0.00000 -0.00111 -0.00112 1.91347 A10 2.11742 -0.00006 0.00000 0.00009 0.00010 2.11751 A11 1.69150 -0.00001 0.00000 0.00124 0.00124 1.69275 A12 1.07544 -0.00006 0.00000 0.00084 0.00084 1.07628 A13 2.08053 -0.00007 0.00000 -0.00033 -0.00034 2.08019 A14 2.08781 0.00010 0.00000 -0.00003 -0.00002 2.08779 A15 1.91701 0.00008 0.00000 0.00526 0.00525 1.92226 A16 2.11390 -0.00003 0.00000 0.00031 0.00031 2.11421 A17 1.68879 -0.00002 0.00000 -0.00517 -0.00516 1.68363 A18 1.06458 0.00001 0.00000 -0.00059 -0.00059 1.06400 A19 1.96141 0.00000 0.00000 -0.00047 -0.00051 1.96089 A20 1.81782 0.00002 0.00000 0.00039 0.00040 1.81822 A21 1.90793 -0.00002 0.00000 -0.00063 -0.00062 1.90731 A22 1.93313 -0.00003 0.00000 -0.00050 -0.00049 1.93264 A23 1.95234 0.00004 0.00000 0.00088 0.00089 1.95323 A24 1.88515 -0.00001 0.00000 0.00031 0.00030 1.88546 A25 1.95798 0.00000 0.00000 0.00043 0.00043 1.95841 A26 1.93255 0.00000 0.00000 -0.00036 -0.00035 1.93220 A27 1.95959 0.00002 0.00000 -0.00003 -0.00006 1.95952 A28 1.88505 0.00000 0.00000 0.00032 0.00031 1.88536 A29 1.90834 -0.00001 0.00000 -0.00055 -0.00054 1.90780 A30 1.81361 -0.00001 0.00000 0.00018 0.00019 1.81379 A31 1.96000 0.00003 0.00000 -0.00007 -0.00010 1.95990 A32 1.95607 -0.00001 0.00000 -0.00032 -0.00031 1.95576 A33 1.93418 -0.00001 0.00000 0.00038 0.00039 1.93456 A34 1.90812 -0.00001 0.00000 0.00056 0.00057 1.90869 A35 1.81440 -0.00001 0.00000 -0.00028 -0.00027 1.81413 A36 1.88451 0.00001 0.00000 -0.00027 -0.00028 1.88423 A37 1.38144 0.00002 0.00000 0.00057 0.00057 1.38202 A38 1.83222 -0.00012 0.00000 0.00022 0.00021 1.83243 A39 1.59858 0.00020 0.00000 -0.00010 -0.00010 1.59847 A40 2.25933 0.00002 0.00000 -0.00004 -0.00003 2.25929 A41 2.13833 -0.00001 0.00000 0.00003 0.00003 2.13837 A42 1.88241 -0.00002 0.00000 -0.00006 -0.00006 1.88235 A43 1.80869 0.00009 0.00000 -0.00012 -0.00013 1.80856 A44 1.40047 -0.00015 0.00000 -0.00131 -0.00130 1.39917 A45 1.60311 0.00012 0.00000 0.00162 0.00162 1.60473 A46 2.25998 0.00003 0.00000 -0.00015 -0.00014 2.25984 A47 1.88244 -0.00002 0.00000 0.00004 0.00004 1.88248 A48 2.13747 -0.00001 0.00000 0.00011 0.00011 2.13757 A49 1.89204 0.00003 0.00000 -0.00001 -0.00001 1.89204 A50 2.35415 -0.00004 0.00000 0.00001 0.00001 2.35415 A51 2.03700 0.00001 0.00000 0.00000 0.00000 2.03699 A52 1.89206 0.00001 0.00000 0.00001 0.00001 1.89207 A53 2.35431 -0.00004 0.00000 -0.00005 -0.00005 2.35426 A54 2.03681 0.00003 0.00000 0.00004 0.00004 2.03685 A55 1.87581 -0.00001 0.00000 0.00001 0.00001 1.87582 D1 -0.80512 -0.00004 0.00000 0.00876 0.00877 -0.79635 D2 2.30119 -0.00001 0.00000 0.01003 0.01003 2.31121 D3 1.11697 -0.00001 0.00000 0.00959 0.00959 1.12656 D4 1.21740 0.00000 0.00000 0.00852 0.00852 1.22592 D5 -1.95948 0.00002 0.00000 0.00978 0.00978 -1.94970 D6 3.13949 0.00002 0.00000 0.00934 0.00934 -3.13435 D7 -2.96006 -0.00002 0.00000 0.00781 0.00782 -2.95224 D8 0.14624 0.00001 0.00000 0.00907 0.00908 0.15532 D9 -1.03797 0.00001 0.00000 0.00864 0.00864 -1.02933 D10 0.00738 0.00000 0.00000 -0.01564 -0.01563 -0.00825 D11 2.10082 -0.00003 0.00000 -0.01624 -0.01624 2.08457 D12 -2.17118 -0.00004 0.00000 -0.01597 -0.01596 -2.18714 D13 -2.08293 -0.00001 0.00000 -0.01583 -0.01583 -2.09876 D14 0.01051 -0.00004 0.00000 -0.01644 -0.01644 -0.00593 D15 2.02170 -0.00005 0.00000 -0.01616 -0.01616 2.00554 D16 2.18751 0.00004 0.00000 -0.01542 -0.01542 2.17208 D17 -2.00224 0.00001 0.00000 -0.01603 -0.01603 -2.01827 D18 0.00895 0.00000 0.00000 -0.01575 -0.01575 -0.00680 D19 2.96088 0.00004 0.00000 0.00628 0.00627 2.96714 D20 -1.21491 0.00004 0.00000 0.00672 0.00672 -1.20819 D21 0.80349 0.00005 0.00000 0.00670 0.00670 0.81019 D22 -0.14484 0.00001 0.00000 0.00500 0.00499 -0.13985 D23 1.96256 0.00001 0.00000 0.00545 0.00545 1.96800 D24 -2.30222 0.00002 0.00000 0.00542 0.00542 -2.29680 D25 0.91765 -0.00005 0.00000 0.00676 0.00676 0.92441 D26 3.02505 -0.00006 0.00000 0.00721 0.00721 3.03226 D27 -1.23973 -0.00005 0.00000 0.00718 0.00719 -1.23255 D28 3.00351 0.00002 0.00000 0.00191 0.00192 3.00543 D29 -1.04211 0.00005 0.00000 0.00198 0.00199 -1.04012 D30 0.85963 0.00007 0.00000 0.00191 0.00192 0.86155 D31 -1.11307 -0.00003 0.00000 0.00220 0.00219 -1.11088 D32 1.12449 0.00000 0.00000 0.00226 0.00226 1.12675 D33 3.02623 0.00003 0.00000 0.00219 0.00219 3.02842 D34 1.01587 -0.00007 0.00000 0.00145 0.00145 1.01732 D35 -3.02975 -0.00005 0.00000 0.00151 0.00151 -3.02824 D36 -1.12801 -0.00002 0.00000 0.00144 0.00144 -1.12657 D37 0.79133 0.00006 0.00000 0.00922 0.00921 0.80054 D38 -1.23382 0.00005 0.00000 0.00934 0.00934 -1.22448 D39 2.94526 0.00006 0.00000 0.00870 0.00869 2.95395 D40 -2.30426 -0.00001 0.00000 0.01049 0.01049 -2.29377 D41 1.95377 -0.00002 0.00000 0.01062 0.01062 1.96439 D42 -0.15033 -0.00001 0.00000 0.00997 0.00997 -0.14036 D43 -1.13174 0.00006 0.00000 0.01224 0.01224 -1.11950 D44 3.12629 0.00005 0.00000 0.01237 0.01237 3.13866 D45 1.02219 0.00006 0.00000 0.01172 0.01172 1.03391 D46 -0.79186 -0.00008 0.00000 0.00625 0.00625 -0.78561 D47 -2.94782 -0.00008 0.00000 0.00581 0.00581 -2.94201 D48 1.22882 -0.00008 0.00000 0.00611 0.00611 1.23493 D49 2.30302 -0.00001 0.00000 0.00495 0.00495 2.30797 D50 0.14706 -0.00001 0.00000 0.00451 0.00451 0.15156 D51 -1.95948 -0.00001 0.00000 0.00480 0.00480 -1.95468 D52 1.25440 -0.00002 0.00000 0.00896 0.00896 1.26337 D53 -0.90156 -0.00002 0.00000 0.00852 0.00852 -0.89304 D54 -3.00810 -0.00002 0.00000 0.00882 0.00881 -2.99928 D55 1.03181 -0.00002 0.00000 -0.00009 -0.00011 1.03171 D56 -3.00898 -0.00002 0.00000 -0.00046 -0.00048 -3.00945 D57 -0.86842 -0.00004 0.00000 -0.00056 -0.00057 -0.86899 D58 -1.13957 0.00004 0.00000 0.00091 0.00092 -1.13865 D59 1.10283 0.00004 0.00000 0.00054 0.00055 1.10338 D60 -3.03980 0.00001 0.00000 0.00044 0.00045 -3.03934 D61 3.01502 0.00006 0.00000 -0.00257 -0.00257 3.01245 D62 -1.02577 0.00006 0.00000 -0.00294 -0.00294 -1.02871 D63 1.11479 0.00004 0.00000 -0.00303 -0.00303 1.11176 D64 -0.00534 0.00001 0.00000 -0.01344 -0.01344 -0.01878 D65 2.17720 0.00002 0.00000 -0.01348 -0.01348 2.16372 D66 -2.09718 0.00001 0.00000 -0.01369 -0.01368 -2.11087 D67 -2.19021 0.00001 0.00000 -0.01355 -0.01355 -2.20377 D68 -0.00767 0.00002 0.00000 -0.01360 -0.01360 -0.02127 D69 2.00113 0.00001 0.00000 -0.01380 -0.01380 1.98733 D70 2.08385 0.00002 0.00000 -0.01377 -0.01377 2.07008 D71 -2.01680 0.00002 0.00000 -0.01381 -0.01382 -2.03061 D72 -0.00799 0.00002 0.00000 -0.01402 -0.01402 -0.02201 D73 0.00633 -0.00001 0.00000 -0.00248 -0.00248 0.00385 D74 -1.53826 0.00010 0.00000 -0.00063 -0.00063 -1.53890 D75 1.69040 0.00014 0.00000 -0.00075 -0.00075 1.68965 D76 1.54495 -0.00008 0.00000 -0.00156 -0.00156 1.54338 D77 0.00035 0.00003 0.00000 0.00029 0.00029 0.00064 D78 -3.05417 0.00008 0.00000 0.00017 0.00017 -3.05400 D79 -1.68112 -0.00018 0.00000 -0.00242 -0.00242 -1.68354 D80 3.05748 -0.00007 0.00000 -0.00058 -0.00058 3.05690 D81 0.00296 -0.00003 0.00000 -0.00069 -0.00069 0.00226 D82 -1.86126 0.00007 0.00000 0.00042 0.00043 -1.86083 D83 1.27550 0.00012 0.00000 0.00055 0.00056 1.27606 D84 3.05820 -0.00009 0.00000 -0.00019 -0.00019 3.05801 D85 -0.08823 -0.00004 0.00000 -0.00005 -0.00005 -0.08828 D86 -0.00606 0.00000 0.00000 0.00061 0.00060 -0.00545 D87 3.13070 0.00006 0.00000 0.00074 0.00074 3.13144 D88 1.83295 0.00018 0.00000 0.00099 0.00099 1.83393 D89 -1.30642 0.00009 0.00000 0.00112 0.00111 -1.30531 D90 0.00108 0.00004 0.00000 0.00056 0.00056 0.00164 D91 -3.13829 -0.00004 0.00000 0.00068 0.00069 -3.13760 D92 -3.06088 0.00008 0.00000 0.00047 0.00047 -3.06041 D93 0.08293 0.00000 0.00000 0.00059 0.00059 0.08353 D94 -0.00486 -0.00004 0.00000 -0.00017 -0.00017 -0.00503 D95 3.13497 0.00003 0.00000 -0.00027 -0.00027 3.13470 D96 0.00663 0.00002 0.00000 -0.00024 -0.00024 0.00638 D97 -3.13113 -0.00002 0.00000 -0.00035 -0.00035 -3.13148 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.034299 0.001800 NO RMS Displacement 0.006889 0.001200 NO Predicted change in Energy=-1.132604D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.699160 -0.801394 -0.664698 2 6 0 1.540302 -1.315753 0.020987 3 6 0 1.584816 1.363661 -0.038570 4 6 0 2.728699 0.781854 -0.694251 5 1 0 3.641384 -1.082466 -0.117811 6 1 0 2.774234 -1.194159 -1.711053 7 1 0 3.677442 1.049890 -0.152288 8 1 0 2.824820 1.130261 -1.754462 9 6 0 1.162834 -0.735147 1.283868 10 1 0 0.158848 -1.088899 1.628785 11 1 0 1.914894 -0.991810 2.080378 12 6 0 1.175067 0.852337 1.244116 13 1 0 0.169959 1.238871 1.549091 14 1 0 1.913581 1.137802 2.043296 15 1 0 1.016227 2.154038 -0.541389 16 1 0 0.947179 -2.113782 -0.438971 17 6 0 -0.667759 -0.641456 -1.319365 18 1 0 -1.081779 -1.313348 -0.568062 19 6 0 -0.658345 0.717111 -1.351519 20 1 0 -1.062109 1.429895 -0.633073 21 6 0 -0.075594 1.139895 -2.658621 22 6 0 -0.088353 -1.133464 -2.603630 23 8 0 0.254892 -0.017164 -3.393858 24 8 0 0.161026 2.211655 -3.188267 25 8 0 0.139337 -2.232091 -3.079457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441416 0.000000 3 C 2.514212 2.680445 0.000000 4 C 1.583799 2.514718 1.441141 0.000000 5 H 1.125110 2.118545 3.196762 2.154289 0.000000 6 H 1.120160 2.130102 3.279383 2.222742 1.817373 7 H 2.155656 3.192751 2.119073 1.125025 2.132939 8 H 2.221412 3.284082 2.129876 1.120123 2.870813 9 C 2.482256 1.440296 2.516328 2.943838 2.868544 10 H 3.434517 2.131875 3.290670 3.937049 3.895985 11 H 2.861254 2.118100 3.185457 3.392157 2.796609 12 C 2.949790 2.515960 1.440358 2.485158 3.417752 13 H 3.931972 3.277048 2.130273 3.433454 4.496438 14 H 3.422111 3.201406 2.119732 2.878416 3.547573 15 H 3.403241 3.553923 1.095817 2.199731 4.188773 16 H 2.200625 1.095539 3.558020 3.409352 2.902670 17 C 3.433702 2.669597 3.276434 3.735305 4.495212 18 H 3.816666 2.687432 3.815425 4.350350 4.750190 19 C 3.748389 3.293987 2.678364 3.450835 4.821637 20 H 4.373420 3.839129 2.713675 3.846288 5.357266 21 C 3.929834 3.977640 3.109935 3.442528 5.021008 22 C 3.411738 3.094246 3.951539 3.905119 4.482503 23 O 3.746702 3.872954 3.864366 3.747803 4.830702 24 O 4.678567 4.964304 3.559053 3.854529 5.691382 25 O 3.798769 3.523511 4.926036 4.634422 4.728352 6 7 8 9 10 6 H 0.000000 7 H 2.877722 0.000000 8 H 2.325376 1.816696 0.000000 9 C 3.431742 3.401787 3.933624 0.000000 10 H 4.243329 4.486329 4.845456 1.118971 0.000000 11 H 3.892860 3.501416 4.476287 1.125122 1.815781 12 C 3.934273 2.872430 3.433715 1.588029 2.224651 13 H 4.830158 3.902928 4.239522 2.225509 2.329161 14 H 4.502654 2.817716 3.905557 2.155989 2.865153 15 H 3.958424 2.907337 2.406382 3.420591 3.995172 16 H 2.408739 4.188716 3.972388 2.217051 2.438743 17 C 3.508021 4.806609 3.940355 3.183813 3.094362 18 H 4.023614 5.329911 4.758181 2.966858 2.532918 19 C 3.945227 4.510870 3.530651 3.517244 3.579342 20 H 4.771292 4.779007 4.056540 3.648621 3.598758 21 C 3.803579 4.513877 3.038091 4.537918 4.837803 22 C 2.999131 4.995731 3.785778 4.103263 4.239863 23 O 3.250267 4.833242 3.257105 4.818815 5.136612 24 O 4.539888 4.788742 3.212633 5.448601 5.839320 25 O 3.145237 5.644281 4.502537 4.725144 4.845081 11 12 13 14 15 11 H 0.000000 12 C 2.155819 0.000000 13 H 2.881493 1.119223 0.000000 14 H 2.129935 1.124980 1.815122 0.000000 15 H 4.192567 2.215330 2.433888 2.918660 0.000000 16 H 2.922741 3.417979 3.974512 4.203377 4.269606 17 C 4.283818 3.492687 3.530644 4.597451 3.354973 18 H 4.012190 3.614905 3.544434 4.668994 4.052790 19 C 4.617346 3.180725 3.061350 4.279784 2.350587 20 H 4.700002 2.976973 2.513229 4.012854 2.202787 21 C 5.564559 4.108309 4.216033 5.105373 2.589059 22 C 5.096371 4.510520 4.789551 5.546197 4.034923 23 O 5.802827 4.807656 5.100744 5.800675 3.664741 24 O 6.410683 4.745740 4.836213 5.620841 2.782203 25 O 5.595962 5.411074 5.785497 6.383315 5.142845 16 17 18 19 20 16 H 0.000000 17 C 2.356026 0.000000 18 H 2.184955 1.089637 0.000000 19 C 3.380000 1.358980 2.217175 0.000000 20 H 4.078303 2.217432 2.744084 1.089611 0.000000 21 C 4.069315 2.305966 3.376574 1.492268 2.271598 22 C 2.592122 1.492354 2.272177 2.305927 3.376701 23 O 3.688688 2.354686 3.384067 2.354636 3.383845 24 O 5.185177 3.509975 4.564612 2.505729 2.938746 25 O 2.763832 2.505882 2.939782 3.509966 4.564911 21 22 23 24 25 21 C 0.000000 22 C 2.274060 0.000000 23 O 1.410170 1.410108 0.000000 24 O 1.218680 3.404969 2.240248 0.000000 25 O 3.404937 1.218703 2.240113 4.445131 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346036 0.802304 1.443149 2 6 0 1.431516 1.330558 0.104746 3 6 0 1.400498 -1.349424 0.143778 4 6 0 1.334201 -0.781278 1.466541 5 1 0 2.260436 1.077899 2.037953 6 1 0 0.447129 1.188831 1.988421 7 1 0 2.247554 -1.054846 2.063723 8 1 0 0.433006 -1.136144 2.029207 9 6 0 2.386473 0.760032 -0.810137 10 1 0 2.238533 1.124507 -1.857691 11 1 0 3.437185 1.014232 -0.498231 12 6 0 2.357705 -0.827686 -0.797591 13 1 0 2.174175 -1.203661 -1.835676 14 1 0 3.405037 -1.115451 -0.504562 15 1 0 0.695115 -2.137379 -0.143235 16 1 0 0.752095 2.131368 -0.207176 17 6 0 -0.763693 0.668785 -1.262683 18 1 0 -0.282182 1.348302 -1.965330 19 6 0 -0.787128 -0.689963 -1.253733 20 1 0 -0.329278 -1.395314 -1.946629 21 6 0 -1.687734 -1.124831 -0.146185 22 6 0 -1.646104 1.148812 -0.159033 23 8 0 -2.194082 0.025333 0.493592 24 8 0 -2.051811 -2.201443 0.293743 25 8 0 -1.967786 2.242835 0.270931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1489413 0.7211843 0.5919830 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.4251196565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000701 -0.000373 -0.000562 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.697754976983E-02 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006501 -0.000003722 0.000073293 2 6 0.000203105 0.000015490 0.000008783 3 6 -0.000168150 0.000061301 -0.000162610 4 6 0.000024555 0.000046156 0.000032060 5 1 0.000025834 -0.000056200 -0.000075209 6 1 0.000053416 0.000058677 0.000080247 7 1 -0.000023505 -0.000003572 0.000040822 8 1 0.000096736 0.000004235 0.000070232 9 6 0.000012938 0.000053501 -0.000025706 10 1 -0.000010121 0.000005362 -0.000028440 11 1 -0.000020589 0.000002407 0.000019107 12 6 0.000080505 -0.000049554 -0.000016504 13 1 0.000032297 0.000038171 0.000051846 14 1 0.000051945 -0.000049248 -0.000030169 15 1 -0.000070368 0.000037411 0.000145831 16 1 -0.000131452 0.000033772 0.000111308 17 6 -0.000012060 -0.000116170 -0.000022677 18 1 -0.000072352 -0.000032557 -0.000078281 19 6 0.000070401 -0.000093203 -0.000051076 20 1 0.000067927 0.000059021 -0.000024956 21 6 0.000010901 -0.000084139 0.000004972 22 6 -0.000035698 0.000067338 0.000014360 23 8 -0.000127315 0.000036410 -0.000095079 24 8 0.000005741 0.000043220 -0.000002048 25 8 -0.000071193 -0.000074109 -0.000040109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203105 RMS 0.000067103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212155 RMS 0.000053691 Search for a saddle point. Step number 110 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 103 104 105 106 107 108 109 110 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00571 0.00010 0.00179 0.00311 0.00492 Eigenvalues --- 0.00863 0.01052 0.01472 0.01920 0.02094 Eigenvalues --- 0.02339 0.02610 0.03089 0.03139 0.03391 Eigenvalues --- 0.03668 0.03728 0.03843 0.04042 0.04473 Eigenvalues --- 0.04542 0.04863 0.05038 0.05404 0.05662 Eigenvalues --- 0.06095 0.06381 0.06554 0.06878 0.07069 Eigenvalues --- 0.07532 0.07743 0.08503 0.09281 0.09949 Eigenvalues --- 0.11061 0.12551 0.12984 0.14569 0.16575 Eigenvalues --- 0.17110 0.18528 0.22202 0.26369 0.28768 Eigenvalues --- 0.31020 0.31630 0.31746 0.31965 0.33016 Eigenvalues --- 0.33649 0.34141 0.34931 0.35270 0.35386 Eigenvalues --- 0.35844 0.36623 0.37761 0.38762 0.39331 Eigenvalues --- 0.42038 0.46544 0.46810 0.47829 0.55295 Eigenvalues --- 0.59843 0.71593 1.18737 1.20138 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 D49 1 0.56121 0.37379 0.23521 -0.22961 -0.22124 D40 D42 D50 A18 A12 1 0.21752 0.20063 -0.19051 -0.18984 -0.11854 RFO step: Lambda0=4.530544441D-08 Lambda=-2.13230423D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00613298 RMS(Int)= 0.00002280 Iteration 2 RMS(Cart)= 0.00002806 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72388 0.00004 0.00000 0.00014 0.00014 2.72402 R2 2.99295 0.00003 0.00000 -0.00016 -0.00016 2.99279 R3 2.12615 0.00000 0.00000 0.00003 0.00003 2.12618 R4 2.11680 -0.00009 0.00000 0.00003 0.00003 2.11682 R5 2.72176 -0.00004 0.00000 -0.00008 -0.00008 2.72168 R6 2.07027 0.00000 0.00000 -0.00001 -0.00001 2.07026 R7 5.04481 0.00021 0.00000 -0.00297 -0.00297 5.04184 R8 2.72336 0.00001 0.00000 -0.00005 -0.00005 2.72331 R9 2.72188 -0.00005 0.00000 0.00017 0.00016 2.72205 R10 2.07079 0.00000 0.00000 -0.00006 -0.00006 2.07074 R11 5.06137 0.00009 0.00000 -0.00095 -0.00095 5.06042 R12 2.12599 0.00000 0.00000 0.00005 0.00005 2.12604 R13 2.11672 -0.00006 0.00000 -0.00025 -0.00025 2.11647 R14 2.11455 0.00000 0.00000 -0.00006 -0.00006 2.11449 R15 2.12617 0.00000 0.00000 0.00002 0.00002 2.12619 R16 3.00094 -0.00009 0.00000 0.00003 0.00003 3.00097 R17 2.11503 0.00000 0.00000 0.00005 0.00005 2.11507 R18 2.12590 0.00000 0.00000 -0.00002 -0.00002 2.12588 R19 2.05911 -0.00001 0.00000 -0.00001 -0.00001 2.05911 R20 2.56810 0.00007 0.00000 0.00001 0.00001 2.56811 R21 2.82014 0.00000 0.00000 -0.00002 -0.00002 2.82012 R22 2.05907 0.00000 0.00000 -0.00001 -0.00001 2.05906 R23 2.81998 0.00000 0.00000 -0.00001 -0.00001 2.81997 R24 2.66484 0.00000 0.00000 0.00006 0.00006 2.66490 R25 2.30297 0.00004 0.00000 0.00000 0.00000 2.30297 R26 2.66472 0.00004 0.00000 -0.00003 -0.00003 2.66468 R27 2.30301 0.00007 0.00000 0.00002 0.00002 2.30303 A1 1.96123 -0.00002 0.00000 0.00040 0.00037 1.96160 A2 1.93148 -0.00001 0.00000 0.00020 0.00021 1.93169 A3 1.95317 0.00006 0.00000 -0.00052 -0.00051 1.95266 A4 1.81644 0.00004 0.00000 -0.00040 -0.00039 1.81605 A5 1.90904 -0.00004 0.00000 0.00068 0.00069 1.90973 A6 1.88633 -0.00004 0.00000 -0.00036 -0.00036 1.88597 A7 2.07597 -0.00007 0.00000 0.00005 0.00005 2.07601 A8 2.08919 0.00012 0.00000 -0.00032 -0.00031 2.08888 A9 1.91347 0.00010 0.00000 -0.00075 -0.00076 1.91271 A10 2.11751 -0.00005 0.00000 0.00030 0.00030 2.11781 A11 1.69275 0.00000 0.00000 0.00065 0.00066 1.69340 A12 1.07628 -0.00006 0.00000 0.00103 0.00104 1.07732 A13 2.08019 -0.00008 0.00000 -0.00070 -0.00071 2.07949 A14 2.08779 0.00010 0.00000 0.00006 0.00006 2.08785 A15 1.92226 0.00007 0.00000 0.00516 0.00515 1.92742 A16 2.11421 -0.00002 0.00000 0.00064 0.00064 2.11485 A17 1.68363 -0.00001 0.00000 -0.00489 -0.00488 1.67875 A18 1.06400 0.00002 0.00000 0.00043 0.00044 1.06444 A19 1.96089 0.00000 0.00000 -0.00037 -0.00040 1.96049 A20 1.81822 0.00003 0.00000 0.00038 0.00039 1.81861 A21 1.90731 -0.00002 0.00000 -0.00043 -0.00041 1.90690 A22 1.93264 -0.00003 0.00000 -0.00050 -0.00049 1.93215 A23 1.95323 0.00004 0.00000 0.00072 0.00073 1.95396 A24 1.88546 -0.00002 0.00000 0.00018 0.00017 1.88563 A25 1.95841 0.00000 0.00000 0.00034 0.00035 1.95876 A26 1.93220 -0.00001 0.00000 -0.00032 -0.00031 1.93189 A27 1.95952 0.00002 0.00000 -0.00001 -0.00003 1.95949 A28 1.88536 0.00000 0.00000 0.00026 0.00025 1.88562 A29 1.90780 -0.00002 0.00000 -0.00046 -0.00046 1.90734 A30 1.81379 0.00000 0.00000 0.00018 0.00019 1.81398 A31 1.95990 0.00003 0.00000 -0.00009 -0.00011 1.95979 A32 1.95576 -0.00001 0.00000 -0.00022 -0.00021 1.95555 A33 1.93456 -0.00001 0.00000 0.00031 0.00031 1.93488 A34 1.90869 -0.00001 0.00000 0.00043 0.00044 1.90913 A35 1.81413 -0.00001 0.00000 -0.00020 -0.00019 1.81394 A36 1.88423 0.00001 0.00000 -0.00024 -0.00024 1.88399 A37 1.38202 0.00001 0.00000 -0.00030 -0.00030 1.38172 A38 1.83243 -0.00011 0.00000 -0.00014 -0.00014 1.83229 A39 1.59847 0.00019 0.00000 0.00103 0.00103 1.59950 A40 2.25929 0.00002 0.00000 -0.00013 -0.00013 2.25916 A41 2.13837 -0.00001 0.00000 0.00010 0.00009 2.13846 A42 1.88235 -0.00001 0.00000 0.00000 0.00000 1.88234 A43 1.80856 0.00008 0.00000 0.00036 0.00035 1.80891 A44 1.39917 -0.00014 0.00000 -0.00169 -0.00168 1.39748 A45 1.60473 0.00013 0.00000 0.00222 0.00223 1.60696 A46 2.25984 0.00003 0.00000 -0.00003 -0.00003 2.25981 A47 1.88248 -0.00001 0.00000 0.00001 0.00001 1.88249 A48 2.13757 -0.00002 0.00000 -0.00003 -0.00003 2.13755 A49 1.89204 0.00003 0.00000 -0.00002 -0.00002 1.89202 A50 2.35415 -0.00003 0.00000 0.00003 0.00003 2.35418 A51 2.03699 0.00001 0.00000 -0.00001 -0.00001 2.03699 A52 1.89207 0.00002 0.00000 0.00002 0.00002 1.89209 A53 2.35426 -0.00004 0.00000 -0.00003 -0.00004 2.35422 A54 2.03685 0.00002 0.00000 0.00002 0.00002 2.03687 A55 1.87582 -0.00002 0.00000 0.00000 0.00000 1.87582 D1 -0.79635 -0.00004 0.00000 0.00799 0.00800 -0.78835 D2 2.31121 -0.00002 0.00000 0.00912 0.00912 2.32034 D3 1.12656 -0.00001 0.00000 0.00832 0.00832 1.13489 D4 1.22592 0.00000 0.00000 0.00787 0.00787 1.23379 D5 -1.94970 0.00002 0.00000 0.00900 0.00899 -1.94071 D6 -3.13435 0.00003 0.00000 0.00820 0.00819 -3.12616 D7 -2.95224 -0.00002 0.00000 0.00720 0.00720 -2.94504 D8 0.15532 0.00000 0.00000 0.00832 0.00832 0.16364 D9 -1.02933 0.00001 0.00000 0.00752 0.00753 -1.02180 D10 -0.00825 -0.00001 0.00000 -0.01402 -0.01402 -0.02227 D11 2.08457 -0.00003 0.00000 -0.01458 -0.01458 2.06999 D12 -2.18714 -0.00004 0.00000 -0.01437 -0.01437 -2.20151 D13 -2.09876 -0.00002 0.00000 -0.01422 -0.01421 -2.11297 D14 -0.00593 -0.00004 0.00000 -0.01478 -0.01478 -0.02071 D15 2.00554 -0.00005 0.00000 -0.01457 -0.01457 1.99097 D16 2.17208 0.00003 0.00000 -0.01390 -0.01390 2.15818 D17 -2.01827 0.00001 0.00000 -0.01446 -0.01447 -2.03274 D18 -0.00680 -0.00001 0.00000 -0.01426 -0.01426 -0.02106 D19 2.96714 0.00004 0.00000 0.00507 0.00507 2.97221 D20 -1.20819 0.00004 0.00000 0.00541 0.00541 -1.20278 D21 0.81019 0.00004 0.00000 0.00543 0.00543 0.81562 D22 -0.13985 0.00002 0.00000 0.00394 0.00394 -0.13591 D23 1.96800 0.00002 0.00000 0.00428 0.00428 1.97229 D24 -2.29680 0.00002 0.00000 0.00430 0.00430 -2.29250 D25 0.92441 -0.00005 0.00000 0.00552 0.00552 0.92993 D26 3.03226 -0.00005 0.00000 0.00586 0.00587 3.03812 D27 -1.23255 -0.00005 0.00000 0.00588 0.00588 -1.22667 D28 3.00543 0.00002 0.00000 0.00161 0.00162 3.00705 D29 -1.04012 0.00004 0.00000 0.00142 0.00143 -1.03869 D30 0.86155 0.00007 0.00000 0.00170 0.00171 0.86326 D31 -1.11088 -0.00003 0.00000 0.00172 0.00171 -1.10917 D32 1.12675 0.00000 0.00000 0.00152 0.00152 1.12827 D33 3.02842 0.00002 0.00000 0.00181 0.00180 3.03022 D34 1.01732 -0.00007 0.00000 0.00149 0.00149 1.01881 D35 -3.02824 -0.00005 0.00000 0.00130 0.00130 -3.02694 D36 -1.12657 -0.00002 0.00000 0.00158 0.00158 -1.12499 D37 0.80054 0.00006 0.00000 0.00847 0.00846 0.80901 D38 -1.22448 0.00004 0.00000 0.00854 0.00854 -1.21594 D39 2.95395 0.00006 0.00000 0.00818 0.00817 2.96212 D40 -2.29377 -0.00001 0.00000 0.00854 0.00854 -2.28523 D41 1.96439 -0.00003 0.00000 0.00862 0.00862 1.97301 D42 -0.14036 -0.00001 0.00000 0.00825 0.00825 -0.13212 D43 -1.11950 0.00006 0.00000 0.01144 0.01144 -1.10806 D44 3.13866 0.00005 0.00000 0.01151 0.01152 -3.13300 D45 1.03391 0.00006 0.00000 0.01115 0.01115 1.04506 D46 -0.78561 -0.00008 0.00000 0.00498 0.00498 -0.78063 D47 -2.94201 -0.00008 0.00000 0.00464 0.00464 -2.93737 D48 1.23493 -0.00008 0.00000 0.00488 0.00488 1.23981 D49 2.30797 0.00000 0.00000 0.00489 0.00489 2.31286 D50 0.15156 0.00000 0.00000 0.00455 0.00455 0.15611 D51 -1.95468 0.00000 0.00000 0.00479 0.00479 -1.94990 D52 1.26337 -0.00003 0.00000 0.00761 0.00761 1.27098 D53 -0.89304 -0.00003 0.00000 0.00727 0.00727 -0.88577 D54 -2.99928 -0.00002 0.00000 0.00751 0.00751 -2.99178 D55 1.03171 -0.00002 0.00000 -0.00111 -0.00112 1.03058 D56 -3.00945 -0.00002 0.00000 -0.00144 -0.00145 -3.01090 D57 -0.86899 -0.00005 0.00000 -0.00176 -0.00177 -0.87076 D58 -1.13865 0.00004 0.00000 0.00024 0.00024 -1.13841 D59 1.10338 0.00005 0.00000 -0.00009 -0.00009 1.10329 D60 -3.03934 0.00001 0.00000 -0.00041 -0.00041 -3.03975 D61 3.01245 0.00007 0.00000 -0.00327 -0.00327 3.00918 D62 -1.02871 0.00007 0.00000 -0.00360 -0.00360 -1.03231 D63 1.11176 0.00004 0.00000 -0.00392 -0.00392 1.10784 D64 -0.01878 0.00002 0.00000 -0.01120 -0.01120 -0.02998 D65 2.16372 0.00002 0.00000 -0.01122 -0.01122 2.15249 D66 -2.11087 0.00002 0.00000 -0.01141 -0.01141 -2.12227 D67 -2.20377 0.00002 0.00000 -0.01129 -0.01129 -2.21506 D68 -0.02127 0.00002 0.00000 -0.01131 -0.01131 -0.03259 D69 1.98733 0.00002 0.00000 -0.01150 -0.01149 1.97584 D70 2.07008 0.00002 0.00000 -0.01147 -0.01148 2.05860 D71 -2.03061 0.00002 0.00000 -0.01150 -0.01150 -2.04211 D72 -0.02201 0.00002 0.00000 -0.01168 -0.01168 -0.03369 D73 0.00385 -0.00001 0.00000 -0.00165 -0.00165 0.00219 D74 -1.53890 0.00009 0.00000 0.00028 0.00028 -1.53862 D75 1.68965 0.00015 0.00000 0.00090 0.00089 1.69055 D76 1.54338 -0.00008 0.00000 -0.00219 -0.00219 1.54119 D77 0.00064 0.00003 0.00000 -0.00026 -0.00026 0.00038 D78 -3.05400 0.00008 0.00000 0.00036 0.00035 -3.05364 D79 -1.68354 -0.00018 0.00000 -0.00273 -0.00273 -1.68627 D80 3.05690 -0.00007 0.00000 -0.00080 -0.00080 3.05611 D81 0.00226 -0.00002 0.00000 -0.00018 -0.00018 0.00208 D82 -1.86083 0.00005 0.00000 -0.00015 -0.00015 -1.86098 D83 1.27606 0.00010 0.00000 0.00014 0.00014 1.27620 D84 3.05801 -0.00009 0.00000 -0.00044 -0.00044 3.05757 D85 -0.08828 -0.00003 0.00000 -0.00016 -0.00016 -0.08844 D86 -0.00545 -0.00001 0.00000 0.00006 0.00006 -0.00539 D87 3.13144 0.00005 0.00000 0.00034 0.00034 3.13178 D88 1.83393 0.00016 0.00000 0.00138 0.00138 1.83531 D89 -1.30531 0.00008 0.00000 0.00144 0.00144 -1.30387 D90 0.00164 0.00003 0.00000 0.00024 0.00024 0.00188 D91 -3.13760 -0.00005 0.00000 0.00030 0.00030 -3.13730 D92 -3.06041 0.00008 0.00000 0.00081 0.00081 -3.05961 D93 0.08353 0.00000 0.00000 0.00087 0.00087 0.08440 D94 -0.00503 -0.00004 0.00000 -0.00020 -0.00020 -0.00523 D95 3.13470 0.00003 0.00000 -0.00025 -0.00025 3.13445 D96 0.00638 0.00003 0.00000 0.00009 0.00009 0.00648 D97 -3.13148 -0.00002 0.00000 -0.00013 -0.00013 -3.13161 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.031859 0.001800 NO RMS Displacement 0.006132 0.001200 NO Predicted change in Energy=-1.049790D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.698246 -0.800490 -0.668533 2 6 0 1.540833 -1.315150 0.019518 3 6 0 1.586210 1.364295 -0.039113 4 6 0 2.733988 0.782700 -0.688080 5 1 0 3.642242 -1.088404 -0.128273 6 1 0 2.766667 -1.187544 -1.717484 7 1 0 3.678397 1.044250 -0.135429 8 1 0 2.841398 1.136727 -1.745199 9 6 0 1.165895 -0.734881 1.283258 10 1 0 0.165030 -1.092623 1.632999 11 1 0 1.922768 -0.987071 2.076646 12 6 0 1.170170 0.852610 1.241501 13 1 0 0.161104 1.234782 1.538903 14 1 0 1.901482 1.142728 2.045596 15 1 0 1.020083 2.154176 -0.545410 16 1 0 0.947677 -2.113904 -0.439127 17 6 0 -0.667639 -0.641040 -1.317117 18 1 0 -1.080669 -1.311559 -0.564052 19 6 0 -0.656988 0.717487 -1.350843 20 1 0 -1.058659 1.431453 -0.632401 21 6 0 -0.077213 1.138227 -2.659922 22 6 0 -0.092274 -1.135064 -2.602413 23 8 0 0.249947 -0.020025 -3.394829 24 8 0 0.159325 2.209139 -3.191310 25 8 0 0.132742 -2.234483 -3.077709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441491 0.000000 3 C 2.513779 2.680471 0.000000 4 C 1.583714 2.515013 1.441112 0.000000 5 H 1.125124 2.118768 3.201710 2.153912 0.000000 6 H 1.120174 2.129820 3.274491 2.223196 1.817155 7 H 2.155914 3.187470 2.118715 1.125052 2.132972 8 H 2.220926 3.288982 2.130261 1.119988 2.864787 9 C 2.482317 1.440253 2.516321 2.940772 2.872228 10 H 3.435051 2.132058 3.294261 3.937485 3.897832 11 H 2.858704 2.117849 3.180979 3.381402 2.797950 12 C 2.952285 2.515913 1.440445 2.484692 3.428550 13 H 3.930929 3.273276 2.130220 3.432720 4.504996 14 H 3.431826 3.205655 2.120024 2.880221 3.568459 15 H 3.400212 3.553386 1.095787 2.199721 4.190948 16 H 2.200494 1.095535 3.558876 3.412213 2.899821 17 C 3.431511 2.668027 3.276355 3.740827 4.493168 18 H 3.814749 2.685673 3.814184 4.353495 4.748220 19 C 3.745317 3.292403 2.677859 3.455752 4.820715 20 H 4.370036 3.837472 2.711427 3.848136 5.357452 21 C 3.927776 3.977000 3.112350 3.452160 5.020107 22 C 3.411574 3.094187 3.954062 3.915386 4.479973 23 O 3.746463 3.873177 3.868174 3.760494 4.829026 24 O 4.676366 4.963728 3.561757 3.863907 5.690931 25 O 3.800299 3.524302 4.929181 4.645449 4.725384 6 7 8 9 10 6 H 0.000000 7 H 2.883584 0.000000 8 H 2.325637 1.816722 0.000000 9 C 3.431010 3.389786 3.934689 0.000000 10 H 4.243025 4.476306 4.852336 1.118940 0.000000 11 H 3.892015 3.478761 4.467762 1.125132 1.815931 12 C 3.932763 2.867728 3.434254 1.588046 2.224300 13 H 4.822933 3.900134 4.240156 2.225878 2.329310 14 H 4.509932 2.814959 3.905586 2.155844 2.860471 15 H 3.948596 2.909752 2.406634 3.422271 4.002285 16 H 2.408540 4.186049 3.982286 2.217191 2.439110 17 C 3.500488 4.808807 3.956899 3.183175 3.098460 18 H 4.018431 5.327502 4.771984 2.965158 2.535101 19 C 3.935096 4.514373 3.545417 3.517209 3.585460 20 H 4.761268 4.778767 4.066403 3.648478 3.605609 21 C 3.792763 4.526202 3.058596 4.538999 4.844021 22 C 2.993226 5.005336 3.808187 4.103848 4.243433 23 O 3.241985 4.848777 3.282525 4.820215 5.141666 24 O 4.528560 4.804087 3.230298 5.449972 5.845992 25 O 3.143859 5.654977 4.525202 4.725912 4.847232 11 12 13 14 15 11 H 0.000000 12 C 2.155991 0.000000 13 H 2.886046 1.119249 0.000000 14 H 2.130131 1.124969 1.814974 0.000000 15 H 4.190161 2.215773 2.434644 2.917740 0.000000 16 H 2.923982 3.416756 3.967997 4.205858 4.270017 17 C 4.283407 3.486411 3.516017 4.592391 3.355171 18 H 4.012383 3.606928 3.528211 4.661225 4.052756 19 C 4.616095 3.174430 3.047540 4.273452 2.350609 20 H 4.698628 2.968880 2.498212 4.002183 2.202513 21 C 5.563442 4.105927 4.206691 5.104621 2.589859 22 C 5.096654 4.507803 4.778166 5.546836 4.035802 23 O 5.802633 4.806647 5.091576 5.803257 3.665985 24 O 6.409123 4.744659 4.829523 5.621168 2.782932 25 O 5.597106 5.409433 5.774920 6.386098 5.143951 16 17 18 19 20 16 H 0.000000 17 C 2.355725 0.000000 18 H 2.184846 1.089632 0.000000 19 C 3.379785 1.358988 2.217110 0.000000 20 H 4.078271 2.217422 2.743952 1.089608 0.000000 21 C 4.069236 2.305974 3.376543 1.492263 2.271576 22 C 2.592186 1.492343 2.272221 2.305922 3.376664 23 O 3.688811 2.354678 3.384065 2.354641 3.383821 24 O 5.185046 3.509984 4.564579 2.505736 2.938757 25 O 2.764194 2.505863 2.939834 3.509966 4.564871 21 22 23 24 25 21 C 0.000000 22 C 2.274068 0.000000 23 O 1.410202 1.410090 0.000000 24 O 1.218678 3.404967 2.240268 0.000000 25 O 3.404966 1.218712 2.240117 4.445153 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343652 0.800606 1.444161 2 6 0 1.429294 1.331287 0.106648 3 6 0 1.403334 -1.348824 0.142057 4 6 0 1.345819 -0.782953 1.466174 5 1 0 2.253375 1.083381 2.042781 6 1 0 0.439632 1.179379 1.986442 7 1 0 2.267923 -1.049517 2.053039 8 1 0 0.453807 -1.145640 2.038139 9 6 0 2.385700 0.763801 -0.808544 10 1 0 2.241499 1.133626 -1.854710 11 1 0 3.435899 1.014479 -0.492060 12 6 0 2.353789 -0.823919 -0.804512 13 1 0 2.160797 -1.194255 -1.842936 14 1 0 3.403048 -1.115187 -0.522068 15 1 0 0.696687 -2.136900 -0.141379 16 1 0 0.749462 2.132335 -0.203751 17 6 0 -0.763750 0.668671 -1.260782 18 1 0 -0.282153 1.348549 -1.963013 19 6 0 -0.786090 -0.690104 -1.252017 20 1 0 -0.327256 -1.394972 -1.944750 21 6 0 -1.687661 -1.125844 -0.145605 22 6 0 -1.648066 1.147844 -0.158300 23 8 0 -2.195967 0.023870 0.493497 24 8 0 -2.051197 -2.202791 0.293944 25 8 0 -1.971442 2.241588 0.271133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1488713 0.7207190 0.5916851 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3832239171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000505 -0.000405 -0.000518 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.697905441075E-02 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028177 0.000015083 0.000068764 2 6 0.000199846 0.000001583 0.000010703 3 6 -0.000153887 0.000042063 -0.000159490 4 6 0.000034669 0.000048890 0.000037295 5 1 0.000025095 -0.000053757 -0.000074260 6 1 0.000053785 0.000047170 0.000056337 7 1 -0.000022618 0.000001890 0.000035760 8 1 0.000095388 -0.000003025 0.000041144 9 6 0.000006629 0.000060966 -0.000009846 10 1 -0.000011561 0.000003911 -0.000030835 11 1 -0.000023786 0.000002599 0.000022275 12 6 0.000057119 -0.000058380 -0.000010270 13 1 0.000033313 0.000040104 0.000057057 14 1 0.000056033 -0.000049112 -0.000033160 15 1 -0.000079269 0.000047484 0.000164703 16 1 -0.000149148 0.000033304 0.000115518 17 6 -0.000003182 -0.000142540 -0.000000374 18 1 -0.000076208 -0.000041916 -0.000079638 19 6 0.000071885 -0.000042870 -0.000087012 20 1 0.000063899 0.000062924 -0.000026064 21 6 0.000018275 -0.000096123 0.000014161 22 6 -0.000037493 0.000062021 0.000002508 23 8 -0.000122692 0.000039954 -0.000082543 24 8 -0.000004407 0.000041948 -0.000002531 25 8 -0.000059861 -0.000064173 -0.000030202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199846 RMS 0.000066914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193476 RMS 0.000050913 Search for a saddle point. Step number 111 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 104 105 106 107 108 109 110 111 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00566 0.00011 0.00179 0.00301 0.00507 Eigenvalues --- 0.00861 0.01052 0.01470 0.01919 0.02094 Eigenvalues --- 0.02336 0.02610 0.03089 0.03127 0.03389 Eigenvalues --- 0.03668 0.03728 0.03843 0.04041 0.04472 Eigenvalues --- 0.04540 0.04861 0.05037 0.05403 0.05656 Eigenvalues --- 0.06094 0.06381 0.06552 0.06871 0.07053 Eigenvalues --- 0.07532 0.07736 0.08499 0.09276 0.09942 Eigenvalues --- 0.11046 0.12539 0.12980 0.14563 0.16535 Eigenvalues --- 0.17074 0.18503 0.22131 0.26353 0.28767 Eigenvalues --- 0.30989 0.31627 0.31741 0.31965 0.33015 Eigenvalues --- 0.33646 0.34112 0.34925 0.35262 0.35383 Eigenvalues --- 0.35842 0.36551 0.37761 0.38752 0.39324 Eigenvalues --- 0.41895 0.46540 0.46791 0.47818 0.54570 Eigenvalues --- 0.59746 0.71405 1.18724 1.20086 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 D40 1 0.56088 0.37040 0.23905 -0.22917 0.22147 D49 D42 D50 A18 A12 1 -0.22093 0.20449 -0.18998 -0.18979 -0.11720 RFO step: Lambda0=1.358306815D-08 Lambda=-1.68976058D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00449645 RMS(Int)= 0.00001205 Iteration 2 RMS(Cart)= 0.00001491 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72402 0.00007 0.00000 0.00018 0.00019 2.72421 R2 2.99279 0.00003 0.00000 -0.00014 -0.00014 2.99264 R3 2.12618 0.00000 0.00000 0.00001 0.00001 2.12619 R4 2.11682 -0.00007 0.00000 0.00010 0.00010 2.11692 R5 2.72168 -0.00002 0.00000 0.00001 0.00001 2.72169 R6 2.07026 0.00001 0.00000 0.00002 0.00002 2.07028 R7 5.04184 0.00019 0.00000 -0.00242 -0.00242 5.03942 R8 2.72331 0.00003 0.00000 0.00002 0.00002 2.72333 R9 2.72205 -0.00003 0.00000 0.00019 0.00019 2.72223 R10 2.07074 0.00000 0.00000 -0.00004 -0.00004 2.07069 R11 5.06042 0.00009 0.00000 -0.00106 -0.00106 5.05936 R12 2.12604 0.00000 0.00000 0.00004 0.00004 2.12608 R13 2.11647 -0.00003 0.00000 -0.00010 -0.00010 2.11637 R14 2.11449 0.00000 0.00000 -0.00004 -0.00004 2.11445 R15 2.12619 0.00000 0.00000 0.00000 0.00000 2.12620 R16 3.00097 -0.00008 0.00000 -0.00002 -0.00003 3.00095 R17 2.11507 0.00000 0.00000 0.00002 0.00002 2.11509 R18 2.12588 0.00000 0.00000 0.00000 0.00000 2.12589 R19 2.05911 0.00000 0.00000 0.00001 0.00001 2.05911 R20 2.56811 0.00010 0.00000 0.00012 0.00013 2.56824 R21 2.82012 0.00000 0.00000 0.00000 0.00000 2.82012 R22 2.05906 0.00000 0.00000 0.00001 0.00001 2.05907 R23 2.81997 -0.00001 0.00000 -0.00012 -0.00012 2.81985 R24 2.66490 -0.00001 0.00000 0.00002 0.00002 2.66491 R25 2.30297 0.00004 0.00000 0.00000 0.00000 2.30297 R26 2.66468 0.00004 0.00000 -0.00002 -0.00002 2.66467 R27 2.30303 0.00006 0.00000 0.00000 0.00000 2.30303 A1 1.96160 -0.00002 0.00000 0.00021 0.00019 1.96179 A2 1.93169 -0.00001 0.00000 0.00017 0.00017 1.93186 A3 1.95266 0.00006 0.00000 -0.00032 -0.00032 1.95234 A4 1.81605 0.00004 0.00000 -0.00026 -0.00025 1.81580 A5 1.90973 -0.00004 0.00000 0.00055 0.00056 1.91029 A6 1.88597 -0.00004 0.00000 -0.00035 -0.00036 1.88561 A7 2.07601 -0.00006 0.00000 0.00005 0.00004 2.07606 A8 2.08888 0.00012 0.00000 -0.00006 -0.00005 2.08882 A9 1.91271 0.00009 0.00000 -0.00014 -0.00015 1.91256 A10 2.11781 -0.00006 0.00000 0.00002 0.00002 2.11784 A11 1.69340 0.00000 0.00000 0.00018 0.00018 1.69358 A12 1.07732 -0.00007 0.00000 0.00027 0.00027 1.07759 A13 2.07949 -0.00007 0.00000 -0.00060 -0.00060 2.07888 A14 2.08785 0.00010 0.00000 0.00026 0.00026 2.08811 A15 1.92742 0.00007 0.00000 0.00398 0.00397 1.93139 A16 2.11485 -0.00003 0.00000 0.00035 0.00035 2.11520 A17 1.67875 0.00000 0.00000 -0.00382 -0.00382 1.67493 A18 1.06444 0.00002 0.00000 0.00061 0.00061 1.06505 A19 1.96049 0.00000 0.00000 -0.00029 -0.00031 1.96018 A20 1.81861 0.00002 0.00000 0.00025 0.00026 1.81887 A21 1.90690 -0.00003 0.00000 -0.00037 -0.00037 1.90653 A22 1.93215 -0.00003 0.00000 -0.00047 -0.00046 1.93169 A23 1.95396 0.00005 0.00000 0.00073 0.00073 1.95470 A24 1.88563 -0.00002 0.00000 0.00012 0.00012 1.88575 A25 1.95876 0.00000 0.00000 0.00023 0.00024 1.95900 A26 1.93189 0.00000 0.00000 -0.00019 -0.00019 1.93171 A27 1.95949 0.00002 0.00000 -0.00007 -0.00009 1.95941 A28 1.88562 0.00000 0.00000 0.00018 0.00018 1.88579 A29 1.90734 -0.00001 0.00000 -0.00030 -0.00030 1.90705 A30 1.81398 0.00000 0.00000 0.00015 0.00015 1.81414 A31 1.95979 0.00003 0.00000 -0.00006 -0.00007 1.95972 A32 1.95555 -0.00001 0.00000 -0.00008 -0.00008 1.95547 A33 1.93488 -0.00001 0.00000 0.00012 0.00012 1.93500 A34 1.90913 -0.00001 0.00000 0.00039 0.00040 1.90953 A35 1.81394 -0.00001 0.00000 -0.00021 -0.00021 1.81373 A36 1.88399 0.00001 0.00000 -0.00017 -0.00017 1.88382 A37 1.38172 0.00001 0.00000 0.00001 0.00001 1.38173 A38 1.83229 -0.00010 0.00000 -0.00034 -0.00034 1.83195 A39 1.59950 0.00017 0.00000 0.00133 0.00133 1.60083 A40 2.25916 0.00002 0.00000 -0.00002 -0.00002 2.25915 A41 2.13846 -0.00001 0.00000 0.00001 0.00001 2.13847 A42 1.88234 -0.00002 0.00000 -0.00007 -0.00007 1.88227 A43 1.80891 0.00007 0.00000 0.00049 0.00049 1.80939 A44 1.39748 -0.00013 0.00000 -0.00167 -0.00167 1.39581 A45 1.60696 0.00012 0.00000 0.00195 0.00195 1.60891 A46 2.25981 0.00002 0.00000 -0.00014 -0.00014 2.25967 A47 1.88249 -0.00001 0.00000 0.00004 0.00004 1.88253 A48 2.13755 -0.00002 0.00000 0.00006 0.00006 2.13761 A49 1.89202 0.00003 0.00000 0.00000 0.00000 1.89202 A50 2.35418 -0.00004 0.00000 -0.00003 -0.00003 2.35415 A51 2.03699 0.00001 0.00000 0.00003 0.00003 2.03701 A52 1.89209 0.00001 0.00000 0.00002 0.00002 1.89211 A53 2.35422 -0.00003 0.00000 -0.00005 -0.00005 2.35417 A54 2.03687 0.00002 0.00000 0.00003 0.00003 2.03689 A55 1.87582 -0.00001 0.00000 0.00001 0.00000 1.87583 D1 -0.78835 -0.00003 0.00000 0.00568 0.00568 -0.78267 D2 2.32034 -0.00002 0.00000 0.00607 0.00607 2.32641 D3 1.13489 -0.00001 0.00000 0.00583 0.00583 1.14072 D4 1.23379 0.00000 0.00000 0.00559 0.00559 1.23938 D5 -1.94071 0.00002 0.00000 0.00598 0.00598 -1.93473 D6 -3.12616 0.00003 0.00000 0.00574 0.00574 -3.12042 D7 -2.94504 -0.00001 0.00000 0.00504 0.00504 -2.94000 D8 0.16364 0.00000 0.00000 0.00543 0.00543 0.16907 D9 -1.02180 0.00001 0.00000 0.00519 0.00519 -1.01661 D10 -0.02227 0.00000 0.00000 -0.01000 -0.01000 -0.03227 D11 2.06999 -0.00003 0.00000 -0.01056 -0.01056 2.05943 D12 -2.20151 -0.00004 0.00000 -0.01046 -0.01046 -2.21197 D13 -2.11297 -0.00001 0.00000 -0.01015 -0.01015 -2.12312 D14 -0.02071 -0.00003 0.00000 -0.01071 -0.01071 -0.03142 D15 1.99097 -0.00005 0.00000 -0.01061 -0.01061 1.98036 D16 2.15818 0.00003 0.00000 -0.00986 -0.00986 2.14833 D17 -2.03274 0.00001 0.00000 -0.01042 -0.01042 -2.04316 D18 -0.02106 -0.00001 0.00000 -0.01032 -0.01032 -0.03138 D19 2.97221 0.00003 0.00000 0.00354 0.00353 2.97574 D20 -1.20278 0.00003 0.00000 0.00379 0.00379 -1.19899 D21 0.81562 0.00004 0.00000 0.00381 0.00381 0.81943 D22 -0.13591 0.00002 0.00000 0.00314 0.00314 -0.13277 D23 1.97229 0.00002 0.00000 0.00339 0.00339 1.97568 D24 -2.29250 0.00002 0.00000 0.00341 0.00341 -2.28909 D25 0.92993 -0.00005 0.00000 0.00357 0.00357 0.93350 D26 3.03812 -0.00005 0.00000 0.00382 0.00383 3.04195 D27 -1.22667 -0.00005 0.00000 0.00385 0.00385 -1.22282 D28 3.00705 0.00001 0.00000 0.00109 0.00109 3.00814 D29 -1.03869 0.00003 0.00000 0.00108 0.00109 -1.03760 D30 0.86326 0.00005 0.00000 0.00136 0.00136 0.86462 D31 -1.10917 -0.00003 0.00000 0.00117 0.00117 -1.10800 D32 1.12827 0.00000 0.00000 0.00117 0.00117 1.12944 D33 3.03022 0.00002 0.00000 0.00144 0.00144 3.03166 D34 1.01881 -0.00008 0.00000 0.00105 0.00105 1.01986 D35 -3.02694 -0.00006 0.00000 0.00105 0.00105 -3.02589 D36 -1.12499 -0.00004 0.00000 0.00132 0.00132 -1.12367 D37 0.80901 0.00005 0.00000 0.00610 0.00610 0.81511 D38 -1.21594 0.00004 0.00000 0.00627 0.00627 -1.20967 D39 2.96212 0.00005 0.00000 0.00594 0.00594 2.96806 D40 -2.28523 -0.00002 0.00000 0.00592 0.00592 -2.27931 D41 1.97301 -0.00003 0.00000 0.00609 0.00609 1.97910 D42 -0.13212 -0.00002 0.00000 0.00576 0.00576 -0.12635 D43 -1.10806 0.00005 0.00000 0.00851 0.00851 -1.09955 D44 -3.13300 0.00004 0.00000 0.00867 0.00868 -3.12433 D45 1.04506 0.00005 0.00000 0.00835 0.00835 1.05340 D46 -0.78063 -0.00007 0.00000 0.00340 0.00340 -0.77722 D47 -2.93737 -0.00008 0.00000 0.00299 0.00299 -2.93438 D48 1.23981 -0.00008 0.00000 0.00318 0.00318 1.24298 D49 2.31286 0.00000 0.00000 0.00358 0.00358 2.31644 D50 0.15611 -0.00001 0.00000 0.00317 0.00317 0.15929 D51 -1.94990 0.00000 0.00000 0.00336 0.00336 -1.94654 D52 1.27098 -0.00002 0.00000 0.00537 0.00537 1.27635 D53 -0.88577 -0.00003 0.00000 0.00496 0.00497 -0.88080 D54 -2.99178 -0.00003 0.00000 0.00515 0.00515 -2.98663 D55 1.03058 -0.00001 0.00000 -0.00111 -0.00112 1.02946 D56 -3.01090 -0.00001 0.00000 -0.00156 -0.00157 -3.01247 D57 -0.87076 -0.00004 0.00000 -0.00174 -0.00175 -0.87251 D58 -1.13841 0.00004 0.00000 0.00004 0.00005 -1.13836 D59 1.10329 0.00005 0.00000 -0.00040 -0.00040 1.10289 D60 -3.03975 0.00002 0.00000 -0.00059 -0.00058 -3.04033 D61 3.00918 0.00008 0.00000 -0.00247 -0.00247 3.00671 D62 -1.03231 0.00008 0.00000 -0.00292 -0.00292 -1.03523 D63 1.10784 0.00005 0.00000 -0.00310 -0.00310 1.10474 D64 -0.02998 0.00002 0.00000 -0.00783 -0.00783 -0.03781 D65 2.15249 0.00002 0.00000 -0.00769 -0.00769 2.14480 D66 -2.12227 0.00002 0.00000 -0.00781 -0.00781 -2.13008 D67 -2.21506 0.00002 0.00000 -0.00785 -0.00785 -2.22291 D68 -0.03259 0.00002 0.00000 -0.00771 -0.00771 -0.04030 D69 1.97584 0.00002 0.00000 -0.00784 -0.00784 1.96800 D70 2.05860 0.00002 0.00000 -0.00800 -0.00800 2.05060 D71 -2.04211 0.00003 0.00000 -0.00786 -0.00786 -2.04997 D72 -0.03369 0.00002 0.00000 -0.00798 -0.00798 -0.04168 D73 0.00219 -0.00002 0.00000 -0.00111 -0.00112 0.00108 D74 -1.53862 0.00009 0.00000 0.00071 0.00071 -1.53791 D75 1.69055 0.00014 0.00000 0.00120 0.00119 1.69174 D76 1.54119 -0.00008 0.00000 -0.00138 -0.00139 1.53980 D77 0.00038 0.00003 0.00000 0.00044 0.00044 0.00082 D78 -3.05364 0.00008 0.00000 0.00093 0.00093 -3.05272 D79 -1.68627 -0.00017 0.00000 -0.00243 -0.00243 -1.68870 D80 3.05611 -0.00006 0.00000 -0.00061 -0.00061 3.05550 D81 0.00208 -0.00001 0.00000 -0.00012 -0.00012 0.00196 D82 -1.86098 0.00004 0.00000 -0.00010 -0.00010 -1.86108 D83 1.27620 0.00009 0.00000 0.00005 0.00005 1.27625 D84 3.05757 -0.00009 0.00000 -0.00097 -0.00097 3.05660 D85 -0.08844 -0.00004 0.00000 -0.00082 -0.00082 -0.08926 D86 -0.00539 -0.00001 0.00000 -0.00001 -0.00001 -0.00540 D87 3.13178 0.00004 0.00000 0.00014 0.00014 3.13192 D88 1.83531 0.00014 0.00000 0.00141 0.00140 1.83672 D89 -1.30387 0.00007 0.00000 0.00132 0.00131 -1.30256 D90 0.00188 0.00003 0.00000 0.00021 0.00021 0.00209 D91 -3.13730 -0.00005 0.00000 0.00012 0.00012 -3.13718 D92 -3.05961 0.00007 0.00000 0.00067 0.00067 -3.05894 D93 0.08440 0.00000 0.00000 0.00058 0.00058 0.08497 D94 -0.00523 -0.00003 0.00000 -0.00021 -0.00021 -0.00544 D95 3.13445 0.00003 0.00000 -0.00014 -0.00014 3.13431 D96 0.00648 0.00003 0.00000 0.00014 0.00014 0.00662 D97 -3.13161 -0.00001 0.00000 0.00002 0.00002 -3.13159 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.024197 0.001800 NO RMS Displacement 0.004496 0.001200 NO Predicted change in Energy=-8.384205D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.698067 -0.799756 -0.671004 2 6 0 1.541427 -1.314627 0.018397 3 6 0 1.587410 1.364812 -0.039664 4 6 0 2.738179 0.783325 -0.683433 5 1 0 3.643127 -1.092498 -0.135202 6 1 0 2.762174 -1.182804 -1.721752 7 1 0 3.679155 1.040225 -0.122755 8 1 0 2.854203 1.141211 -1.738285 9 6 0 1.167878 -0.734566 1.282649 10 1 0 0.169109 -1.095081 1.635452 11 1 0 1.927843 -0.983593 2.074082 12 6 0 1.166605 0.852877 1.239403 13 1 0 0.154816 1.232079 1.531340 14 1 0 1.892765 1.146175 2.047008 15 1 0 1.023172 2.154440 -0.548407 16 1 0 0.948043 -2.113642 -0.439526 17 6 0 -0.667370 -0.641011 -1.315396 18 1 0 -1.079765 -1.310658 -0.561201 19 6 0 -0.655731 0.717549 -1.350124 20 1 0 -1.055481 1.432231 -0.631312 21 6 0 -0.078876 1.136937 -2.660854 22 6 0 -0.095698 -1.136307 -2.601851 23 8 0 0.245326 -0.022071 -3.395896 24 8 0 0.157265 2.207324 -3.193482 25 8 0 0.127123 -2.236233 -3.077010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441590 0.000000 3 C 2.513464 2.680462 0.000000 4 C 1.583638 2.515190 1.441122 0.000000 5 H 1.125131 2.118981 3.205225 2.153648 0.000000 6 H 1.120227 2.129723 3.271060 2.223589 1.816968 7 H 2.156071 3.183573 2.118409 1.125075 2.133063 8 H 2.220546 3.292484 2.130745 1.119936 2.860373 9 C 2.482435 1.440258 2.516328 2.938591 2.874939 10 H 3.435488 2.132211 3.296765 3.937734 3.899233 11 H 2.857015 2.117721 3.177864 3.373801 2.799107 12 C 2.954018 2.515833 1.440543 2.484346 3.436158 13 H 3.930241 3.270687 2.130258 3.432253 4.511024 14 H 3.438422 3.208465 2.120199 2.881266 3.582941 15 H 3.398173 3.553066 1.095763 2.199872 4.192554 16 H 2.200559 1.095547 3.559258 3.414161 2.898073 17 C 3.430249 2.666748 3.276408 3.745113 4.491891 18 H 3.813803 2.684510 3.813655 4.356191 4.747081 19 C 3.743178 3.290910 2.677300 3.459397 4.820009 20 H 4.367203 3.835528 2.709145 3.849110 5.356986 21 C 3.927047 3.976673 3.114334 3.459918 5.020220 22 C 3.412706 3.094781 3.956419 3.923796 4.479407 23 O 3.747769 3.874012 3.871553 3.770999 4.829388 24 O 4.675586 4.963487 3.563946 3.871593 5.691496 25 O 3.802905 3.525784 4.932082 4.654520 4.724896 6 7 8 9 10 6 H 0.000000 7 H 2.887820 0.000000 8 H 2.325895 1.816778 0.000000 9 C 3.430616 3.381059 3.935515 0.000000 10 H 4.242935 4.468920 4.857245 1.118919 0.000000 11 H 3.891548 3.462518 4.461735 1.125134 1.816031 12 C 3.931701 2.864172 3.434785 1.588032 2.224048 13 H 4.817944 3.897923 4.240919 2.226170 2.329531 14 H 4.514817 2.812524 3.905488 2.155665 2.857200 15 H 3.941835 2.911512 2.407305 3.423458 4.007249 16 H 2.408658 4.184040 3.989272 2.217220 2.439208 17 C 3.495775 4.810533 3.969462 3.182252 3.100545 18 H 4.015436 5.325994 4.782604 2.963708 2.536029 19 C 3.928298 4.516834 3.556655 3.516487 3.588823 20 H 4.754152 4.777978 4.073783 3.647133 3.609036 21 C 3.786117 4.535868 3.074753 4.539618 4.847849 22 C 2.990681 5.013255 3.825539 4.104553 4.245769 23 O 3.237991 4.861389 3.302595 4.821569 5.145057 24 O 4.521560 4.816139 3.244637 5.450853 5.850181 25 O 3.144826 5.663897 4.542717 4.727028 4.848843 11 12 13 14 15 11 H 0.000000 12 C 2.156106 0.000000 13 H 2.889186 1.119258 0.000000 14 H 2.130229 1.124970 1.814872 0.000000 15 H 4.188452 2.216056 2.435188 2.917014 0.000000 16 H 2.924935 3.415670 3.963252 4.207346 4.270131 17 C 4.282645 3.481690 3.505476 4.588473 3.355704 18 H 4.012155 3.601283 3.516878 4.655612 4.053321 19 C 4.614534 3.169365 3.037196 4.268379 2.350770 20 H 4.696337 2.961907 2.486351 3.993417 2.202103 21 C 5.562660 4.104134 4.199780 5.104059 2.590802 22 C 5.097292 4.506161 4.770249 5.547576 4.037019 23 O 5.803106 4.806275 5.085148 5.805519 3.667484 24 O 6.408129 4.743813 4.824422 5.621453 2.783705 25 O 5.598700 5.408746 5.767741 6.388563 5.145361 16 17 18 19 20 16 H 0.000000 17 C 2.354856 0.000000 18 H 2.184398 1.089636 0.000000 19 C 3.378894 1.359054 2.217167 0.000000 20 H 4.077266 2.217416 2.743892 1.089615 0.000000 21 C 4.068799 2.306010 3.376543 1.492200 2.271562 22 C 2.592340 1.492345 2.272232 2.305914 3.376625 23 O 3.688984 2.354693 3.384054 2.354596 3.383787 24 O 5.184626 3.510020 4.564575 2.505665 2.938747 25 O 2.765006 2.505840 2.939823 3.509961 4.564823 21 22 23 24 25 21 C 0.000000 22 C 2.274072 0.000000 23 O 1.410210 1.410081 0.000000 24 O 1.218681 3.404979 2.240296 0.000000 25 O 3.404981 1.218713 2.240128 4.445185 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.342783 0.799460 1.445009 2 6 0 1.427673 1.331948 0.108061 3 6 0 1.405744 -1.348224 0.140789 4 6 0 1.355196 -0.783992 1.465900 5 1 0 2.249413 1.087433 2.045852 6 1 0 0.435436 1.172568 1.985767 7 1 0 2.283913 -1.045351 2.044665 8 1 0 0.470286 -1.152308 2.045156 9 6 0 2.384703 0.766827 -0.807950 10 1 0 2.242426 1.140424 -1.853015 11 1 0 3.434675 1.015197 -0.488893 12 6 0 2.350840 -0.820843 -0.809909 13 1 0 2.150881 -1.187304 -1.848400 14 1 0 3.401584 -1.114269 -0.535325 15 1 0 0.698369 -2.136616 -0.139846 16 1 0 0.747037 2.132799 -0.201125 17 6 0 -0.763901 0.668758 -1.258952 18 1 0 -0.282694 1.349125 -1.960984 19 6 0 -0.785049 -0.690104 -1.250341 20 1 0 -0.325030 -1.394381 -1.942899 21 6 0 -1.687522 -1.126788 -0.145122 22 6 0 -1.650131 1.146942 -0.157577 23 8 0 -2.197873 0.022389 0.493335 24 8 0 -2.050508 -2.204141 0.293895 25 8 0 -1.975158 2.240349 0.271470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1488344 0.7202265 0.5913632 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3388563644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000394 -0.000362 -0.000464 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.698029519464E-02 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006602 -0.000004348 0.000064807 2 6 0.000197650 0.000007496 0.000012259 3 6 -0.000147796 0.000018979 -0.000149043 4 6 0.000024986 0.000058050 0.000025963 5 1 0.000021841 -0.000052873 -0.000068872 6 1 0.000044412 0.000053474 0.000067128 7 1 -0.000019358 0.000006521 0.000028184 8 1 0.000077476 -0.000006201 0.000056731 9 6 0.000013697 0.000056034 -0.000024445 10 1 -0.000012267 0.000003512 -0.000033403 11 1 -0.000025432 -0.000000032 0.000023706 12 6 0.000072945 -0.000051731 -0.000016183 13 1 0.000032040 0.000037825 0.000056868 14 1 0.000054949 -0.000044211 -0.000032642 15 1 -0.000072965 0.000048483 0.000161931 16 1 -0.000126891 0.000027298 0.000115400 17 6 -0.000020051 -0.000098480 -0.000020514 18 1 -0.000063503 -0.000036266 -0.000074535 19 6 0.000058236 -0.000075091 -0.000055465 20 1 0.000058694 0.000066125 -0.000036350 21 6 0.000027109 -0.000085486 0.000007465 22 6 -0.000033597 0.000066995 0.000009005 23 8 -0.000110819 0.000031828 -0.000081076 24 8 -0.000006318 0.000037297 -0.000006621 25 8 -0.000051639 -0.000065197 -0.000030297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197650 RMS 0.000062881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189221 RMS 0.000046453 Search for a saddle point. Step number 112 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 83 84 85 86 87 88 89 90 91 104 105 106 107 108 109 110 111 112 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00559 0.00016 0.00179 0.00293 0.00512 Eigenvalues --- 0.00858 0.01052 0.01469 0.01919 0.02093 Eigenvalues --- 0.02328 0.02609 0.03089 0.03115 0.03387 Eigenvalues --- 0.03668 0.03728 0.03843 0.04041 0.04471 Eigenvalues --- 0.04538 0.04860 0.05035 0.05402 0.05649 Eigenvalues --- 0.06092 0.06380 0.06551 0.06864 0.07040 Eigenvalues --- 0.07531 0.07730 0.08492 0.09269 0.09935 Eigenvalues --- 0.11027 0.12528 0.12977 0.14558 0.16503 Eigenvalues --- 0.17048 0.18487 0.22067 0.26337 0.28765 Eigenvalues --- 0.30948 0.31623 0.31736 0.31964 0.33014 Eigenvalues --- 0.33643 0.34072 0.34917 0.35253 0.35380 Eigenvalues --- 0.35838 0.36490 0.37761 0.38740 0.39316 Eigenvalues --- 0.41744 0.46536 0.46763 0.47806 0.53865 Eigenvalues --- 0.59674 0.71237 1.18714 1.20037 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D40 D51 1 0.55948 0.36508 0.24532 0.22780 -0.22767 D49 D42 A18 D50 A12 1 -0.21946 0.21074 -0.18927 -0.18846 -0.11524 RFO step: Lambda0=2.417900493D-08 Lambda=-1.57457803D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00441772 RMS(Int)= 0.00001215 Iteration 2 RMS(Cart)= 0.00001485 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72421 0.00004 0.00000 0.00011 0.00011 2.72432 R2 2.99264 0.00003 0.00000 -0.00021 -0.00021 2.99243 R3 2.12619 0.00000 0.00000 0.00001 0.00001 2.12620 R4 2.11692 -0.00008 0.00000 0.00004 0.00004 2.11697 R5 2.72169 -0.00003 0.00000 -0.00001 -0.00001 2.72168 R6 2.07028 0.00000 0.00000 0.00001 0.00001 2.07029 R7 5.03942 0.00019 0.00000 -0.00247 -0.00247 5.03695 R8 2.72333 0.00001 0.00000 0.00005 0.00005 2.72337 R9 2.72223 -0.00004 0.00000 0.00021 0.00021 2.72244 R10 2.07069 0.00000 0.00000 -0.00010 -0.00010 2.07060 R11 5.05936 0.00009 0.00000 -0.00217 -0.00218 5.05719 R12 2.12608 0.00000 0.00000 0.00007 0.00007 2.12615 R13 2.11637 -0.00005 0.00000 -0.00023 -0.00023 2.11614 R14 2.11445 0.00000 0.00000 -0.00002 -0.00002 2.11443 R15 2.12620 0.00000 0.00000 0.00001 0.00001 2.12621 R16 3.00095 -0.00008 0.00000 -0.00015 -0.00015 3.00080 R17 2.11509 0.00000 0.00000 0.00002 0.00002 2.11511 R18 2.12589 0.00000 0.00000 0.00002 0.00002 2.12591 R19 2.05911 -0.00001 0.00000 -0.00002 -0.00002 2.05910 R20 2.56824 0.00007 0.00000 0.00006 0.00006 2.56830 R21 2.82012 0.00000 0.00000 -0.00005 -0.00005 2.82008 R22 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R23 2.81985 0.00000 0.00000 -0.00003 -0.00003 2.81982 R24 2.66491 0.00000 0.00000 0.00003 0.00002 2.66494 R25 2.30297 0.00003 0.00000 0.00001 0.00001 2.30298 R26 2.66467 0.00003 0.00000 0.00000 0.00000 2.66466 R27 2.30303 0.00006 0.00000 0.00001 0.00001 2.30305 A1 1.96179 -0.00001 0.00000 0.00020 0.00018 1.96197 A2 1.93186 -0.00001 0.00000 0.00025 0.00025 1.93211 A3 1.95234 0.00005 0.00000 -0.00047 -0.00046 1.95188 A4 1.81580 0.00004 0.00000 -0.00015 -0.00014 1.81565 A5 1.91029 -0.00004 0.00000 0.00055 0.00055 1.91084 A6 1.88561 -0.00004 0.00000 -0.00036 -0.00037 1.88525 A7 2.07606 -0.00006 0.00000 0.00014 0.00014 2.07619 A8 2.08882 0.00011 0.00000 -0.00019 -0.00018 2.08864 A9 1.91256 0.00007 0.00000 -0.00118 -0.00119 1.91138 A10 2.11784 -0.00005 0.00000 0.00005 0.00005 2.11789 A11 1.69358 0.00001 0.00000 0.00080 0.00080 1.69438 A12 1.07759 -0.00006 0.00000 0.00051 0.00051 1.07810 A13 2.07888 -0.00007 0.00000 -0.00097 -0.00098 2.07791 A14 2.08811 0.00009 0.00000 0.00050 0.00049 2.08860 A15 1.93139 0.00005 0.00000 0.00346 0.00346 1.93485 A16 2.11520 -0.00002 0.00000 0.00054 0.00054 2.11574 A17 1.67493 0.00001 0.00000 -0.00291 -0.00290 1.67202 A18 1.06505 0.00001 0.00000 0.00134 0.00134 1.06639 A19 1.96018 0.00000 0.00000 -0.00023 -0.00025 1.95993 A20 1.81887 0.00002 0.00000 0.00030 0.00030 1.81917 A21 1.90653 -0.00002 0.00000 -0.00033 -0.00032 1.90621 A22 1.93169 -0.00003 0.00000 -0.00054 -0.00053 1.93115 A23 1.95470 0.00004 0.00000 0.00071 0.00071 1.95541 A24 1.88575 -0.00001 0.00000 0.00007 0.00007 1.88581 A25 1.95900 0.00000 0.00000 0.00014 0.00014 1.95914 A26 1.93171 -0.00001 0.00000 -0.00019 -0.00018 1.93152 A27 1.95941 0.00002 0.00000 -0.00002 -0.00003 1.95937 A28 1.88579 0.00000 0.00000 0.00013 0.00013 1.88592 A29 1.90705 -0.00001 0.00000 -0.00028 -0.00027 1.90678 A30 1.81414 0.00000 0.00000 0.00022 0.00022 1.81436 A31 1.95972 0.00003 0.00000 -0.00002 -0.00003 1.95969 A32 1.95547 -0.00001 0.00000 -0.00005 -0.00005 1.95543 A33 1.93500 -0.00001 0.00000 0.00003 0.00003 1.93503 A34 1.90953 -0.00001 0.00000 0.00037 0.00037 1.90991 A35 1.81373 -0.00001 0.00000 -0.00016 -0.00015 1.81358 A36 1.88382 0.00001 0.00000 -0.00018 -0.00018 1.88363 A37 1.38173 0.00001 0.00000 -0.00055 -0.00055 1.38118 A38 1.83195 -0.00009 0.00000 -0.00033 -0.00033 1.83162 A39 1.60083 0.00015 0.00000 0.00165 0.00165 1.60248 A40 2.25915 0.00001 0.00000 -0.00006 -0.00006 2.25909 A41 2.13847 -0.00001 0.00000 0.00004 0.00004 2.13851 A42 1.88227 -0.00001 0.00000 -0.00003 -0.00003 1.88224 A43 1.80939 0.00006 0.00000 0.00059 0.00058 1.80998 A44 1.39581 -0.00011 0.00000 -0.00173 -0.00173 1.39409 A45 1.60891 0.00011 0.00000 0.00255 0.00255 1.61146 A46 2.25967 0.00003 0.00000 0.00000 0.00000 2.25967 A47 1.88253 -0.00001 0.00000 0.00001 0.00001 1.88254 A48 2.13761 -0.00002 0.00000 -0.00011 -0.00011 2.13750 A49 1.89202 0.00002 0.00000 0.00000 0.00000 1.89201 A50 2.35415 -0.00003 0.00000 -0.00002 -0.00002 2.35414 A51 2.03701 0.00001 0.00000 0.00002 0.00002 2.03703 A52 1.89211 0.00001 0.00000 0.00004 0.00004 1.89215 A53 2.35417 -0.00003 0.00000 -0.00003 -0.00003 2.35414 A54 2.03689 0.00002 0.00000 -0.00001 -0.00001 2.03688 A55 1.87583 -0.00001 0.00000 -0.00002 -0.00002 1.87581 D1 -0.78267 -0.00003 0.00000 0.00626 0.00626 -0.77641 D2 2.32641 -0.00002 0.00000 0.00651 0.00651 2.33292 D3 1.14072 0.00000 0.00000 0.00651 0.00651 1.14723 D4 1.23938 0.00001 0.00000 0.00635 0.00635 1.24573 D5 -1.93473 0.00002 0.00000 0.00661 0.00661 -1.92812 D6 -3.12042 0.00003 0.00000 0.00660 0.00660 -3.11382 D7 -2.94000 -0.00001 0.00000 0.00575 0.00575 -2.93425 D8 0.16907 0.00000 0.00000 0.00600 0.00600 0.17508 D9 -1.01661 0.00002 0.00000 0.00600 0.00600 -1.01062 D10 -0.03227 0.00000 0.00000 -0.01063 -0.01063 -0.04290 D11 2.05943 -0.00002 0.00000 -0.01122 -0.01122 2.04821 D12 -2.21197 -0.00003 0.00000 -0.01113 -0.01113 -2.22311 D13 -2.12312 -0.00001 0.00000 -0.01094 -0.01094 -2.13406 D14 -0.03142 -0.00003 0.00000 -0.01152 -0.01152 -0.04295 D15 1.98036 -0.00004 0.00000 -0.01144 -0.01144 1.96892 D16 2.14833 0.00003 0.00000 -0.01069 -0.01069 2.13764 D17 -2.04316 0.00001 0.00000 -0.01127 -0.01128 -2.05444 D18 -0.03138 -0.00001 0.00000 -0.01119 -0.01119 -0.04257 D19 2.97574 0.00003 0.00000 0.00308 0.00308 2.97883 D20 -1.19899 0.00003 0.00000 0.00321 0.00321 -1.19578 D21 0.81943 0.00003 0.00000 0.00336 0.00335 0.82278 D22 -0.13277 0.00001 0.00000 0.00283 0.00283 -0.12994 D23 1.97568 0.00001 0.00000 0.00296 0.00296 1.97864 D24 -2.28909 0.00002 0.00000 0.00310 0.00310 -2.28599 D25 0.93350 -0.00004 0.00000 0.00392 0.00392 0.93742 D26 3.04195 -0.00004 0.00000 0.00405 0.00405 3.04600 D27 -1.22282 -0.00004 0.00000 0.00419 0.00419 -1.21862 D28 3.00814 0.00001 0.00000 0.00072 0.00072 3.00886 D29 -1.03760 0.00003 0.00000 0.00056 0.00057 -1.03704 D30 0.86462 0.00005 0.00000 0.00097 0.00098 0.86559 D31 -1.10800 -0.00003 0.00000 0.00082 0.00082 -1.10717 D32 1.12944 -0.00001 0.00000 0.00067 0.00067 1.13011 D33 3.03166 0.00002 0.00000 0.00108 0.00108 3.03274 D34 1.01986 -0.00008 0.00000 0.00034 0.00034 1.02020 D35 -3.02589 -0.00006 0.00000 0.00019 0.00019 -3.02570 D36 -1.12367 -0.00003 0.00000 0.00060 0.00060 -1.12307 D37 0.81511 0.00005 0.00000 0.00661 0.00661 0.82171 D38 -1.20967 0.00004 0.00000 0.00673 0.00673 -1.20294 D39 2.96806 0.00005 0.00000 0.00654 0.00653 2.97460 D40 -2.27931 -0.00002 0.00000 0.00520 0.00520 -2.27411 D41 1.97910 -0.00003 0.00000 0.00532 0.00532 1.98442 D42 -0.12635 -0.00002 0.00000 0.00513 0.00513 -0.12123 D43 -1.09955 0.00004 0.00000 0.00844 0.00844 -1.09112 D44 -3.12433 0.00003 0.00000 0.00855 0.00856 -3.11577 D45 1.05340 0.00004 0.00000 0.00836 0.00836 1.06177 D46 -0.77722 -0.00007 0.00000 0.00302 0.00302 -0.77421 D47 -2.93438 -0.00007 0.00000 0.00258 0.00258 -2.93180 D48 1.24298 -0.00007 0.00000 0.00283 0.00283 1.24581 D49 2.31644 0.00000 0.00000 0.00444 0.00444 2.32088 D50 0.15929 0.00000 0.00000 0.00400 0.00400 0.16329 D51 -1.94654 0.00000 0.00000 0.00425 0.00425 -1.94229 D52 1.27635 -0.00003 0.00000 0.00484 0.00484 1.28119 D53 -0.88080 -0.00003 0.00000 0.00440 0.00440 -0.87640 D54 -2.98663 -0.00003 0.00000 0.00465 0.00465 -2.98198 D55 1.02946 -0.00001 0.00000 -0.00108 -0.00109 1.02837 D56 -3.01247 0.00000 0.00000 -0.00139 -0.00140 -3.01387 D57 -0.87251 -0.00003 0.00000 -0.00186 -0.00187 -0.87438 D58 -1.13836 0.00004 0.00000 0.00023 0.00023 -1.13813 D59 1.10289 0.00005 0.00000 -0.00008 -0.00008 1.10281 D60 -3.04033 0.00002 0.00000 -0.00055 -0.00055 -3.04088 D61 3.00671 0.00008 0.00000 -0.00181 -0.00180 3.00490 D62 -1.03523 0.00008 0.00000 -0.00211 -0.00211 -1.03734 D63 1.10474 0.00006 0.00000 -0.00258 -0.00258 1.10215 D64 -0.03781 0.00002 0.00000 -0.00741 -0.00741 -0.04522 D65 2.14480 0.00002 0.00000 -0.00721 -0.00721 2.13759 D66 -2.13008 0.00002 0.00000 -0.00734 -0.00733 -2.13742 D67 -2.22291 0.00002 0.00000 -0.00737 -0.00737 -2.23028 D68 -0.04030 0.00002 0.00000 -0.00717 -0.00717 -0.04747 D69 1.96800 0.00002 0.00000 -0.00730 -0.00730 1.96070 D70 2.05060 0.00002 0.00000 -0.00751 -0.00751 2.04309 D71 -2.04997 0.00003 0.00000 -0.00731 -0.00731 -2.05728 D72 -0.04168 0.00002 0.00000 -0.00743 -0.00743 -0.04911 D73 0.00108 -0.00001 0.00000 -0.00095 -0.00095 0.00012 D74 -1.53791 0.00008 0.00000 0.00084 0.00084 -1.53707 D75 1.69174 0.00012 0.00000 0.00203 0.00203 1.69377 D76 1.53980 -0.00007 0.00000 -0.00196 -0.00196 1.53784 D77 0.00082 0.00002 0.00000 -0.00017 -0.00017 0.00065 D78 -3.05272 0.00007 0.00000 0.00102 0.00102 -3.05169 D79 -1.68870 -0.00015 0.00000 -0.00263 -0.00263 -1.69133 D80 3.05550 -0.00006 0.00000 -0.00084 -0.00084 3.05466 D81 0.00196 -0.00001 0.00000 0.00035 0.00035 0.00232 D82 -1.86108 0.00003 0.00000 -0.00075 -0.00075 -1.86182 D83 1.27625 0.00008 0.00000 -0.00059 -0.00058 1.27566 D84 3.05660 -0.00008 0.00000 -0.00115 -0.00115 3.05545 D85 -0.08926 -0.00003 0.00000 -0.00099 -0.00099 -0.09025 D86 -0.00540 -0.00001 0.00000 -0.00053 -0.00053 -0.00593 D87 3.13192 0.00004 0.00000 -0.00037 -0.00037 3.13155 D88 1.83672 0.00013 0.00000 0.00143 0.00143 1.83815 D89 -1.30256 0.00006 0.00000 0.00123 0.00123 -1.30133 D90 0.00209 0.00003 0.00000 -0.00007 -0.00007 0.00203 D91 -3.13718 -0.00005 0.00000 -0.00027 -0.00027 -3.13745 D92 -3.05894 0.00007 0.00000 0.00102 0.00102 -3.05792 D93 0.08497 -0.00001 0.00000 0.00081 0.00081 0.08579 D94 -0.00544 -0.00003 0.00000 -0.00027 -0.00027 -0.00571 D95 3.13431 0.00003 0.00000 -0.00010 -0.00010 3.13421 D96 0.00662 0.00003 0.00000 0.00048 0.00048 0.00710 D97 -3.13159 -0.00001 0.00000 0.00035 0.00035 -3.13123 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.023863 0.001800 NO RMS Displacement 0.004417 0.001200 NO Predicted change in Energy=-7.753278D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.697134 -0.799108 -0.673628 2 6 0 1.541776 -1.314234 0.017855 3 6 0 1.588074 1.365287 -0.040044 4 6 0 2.741681 0.783782 -0.678750 5 1 0 3.643657 -1.096891 -0.143202 6 1 0 2.755949 -1.177952 -1.726232 7 1 0 3.679210 1.035932 -0.110128 8 1 0 2.866282 1.145614 -1.731145 9 6 0 1.170016 -0.734161 1.282622 10 1 0 0.173397 -1.097341 1.638715 11 1 0 1.933173 -0.980091 2.071959 12 6 0 1.163334 0.853145 1.237762 13 1 0 0.149101 1.229465 1.524952 14 1 0 1.884937 1.149648 2.048291 15 1 0 1.026050 2.155241 -0.550622 16 1 0 0.948142 -2.113704 -0.438955 17 6 0 -0.666602 -0.640991 -1.314203 18 1 0 -1.078223 -1.309790 -0.558847 19 6 0 -0.653970 0.717568 -1.349803 20 1 0 -1.052042 1.433011 -0.630820 21 6 0 -0.080403 1.135701 -2.662360 22 6 0 -0.098420 -1.137484 -2.601714 23 8 0 0.240930 -0.024022 -3.397558 24 8 0 0.154899 2.205592 -3.196366 25 8 0 0.122682 -2.237881 -3.076603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441650 0.000000 3 C 2.513175 2.680546 0.000000 4 C 1.583525 2.515293 1.441146 0.000000 5 H 1.125136 2.119217 3.209109 2.153440 0.000000 6 H 1.120250 2.129467 3.267298 2.223922 1.816750 7 H 2.156241 3.179352 2.118074 1.125109 2.133375 8 H 2.220112 3.296084 2.131172 1.119814 2.855644 9 C 2.482583 1.440252 2.516326 2.936198 2.878097 10 H 3.435858 2.132298 3.299103 3.937684 3.901017 11 H 2.855633 2.117590 3.174972 3.366205 2.801132 12 C 2.955654 2.515735 1.440653 2.483748 3.444082 13 H 3.929546 3.268224 2.130329 3.431676 4.517365 14 H 3.444728 3.211097 2.120323 2.881773 3.597593 15 H 3.396443 3.553363 1.095713 2.200160 4.194545 16 H 2.200502 1.095550 3.559779 3.416096 2.896063 17 C 3.427835 2.665439 3.276003 3.748356 4.489701 18 H 3.811469 2.682723 3.812393 4.357648 4.744917 19 C 3.739976 3.289378 2.676149 3.461957 4.818479 20 H 4.363543 3.833539 2.706255 3.849172 5.356095 21 C 3.925971 3.977084 3.116580 3.467379 5.019885 22 C 3.412790 3.095743 3.958571 3.931314 4.477618 23 O 3.748799 3.875809 3.875291 3.781299 4.829123 24 O 4.674975 4.964254 3.566858 3.879611 5.692068 25 O 3.804229 3.527410 4.934662 4.662543 4.722707 6 7 8 9 10 6 H 0.000000 7 H 2.892315 0.000000 8 H 2.326190 1.816750 0.000000 9 C 3.430064 3.371799 3.936199 0.000000 10 H 4.242517 4.460945 4.861938 1.118907 0.000000 11 H 3.891320 3.445939 4.455662 1.125141 1.816111 12 C 3.930273 2.860043 3.435110 1.587954 2.223766 13 H 4.812641 3.895203 4.241730 2.226391 2.329712 14 H 4.519227 2.809113 3.904765 2.155480 2.854134 15 H 3.935071 2.913098 2.408201 3.424930 4.012418 16 H 2.408502 4.181754 3.996521 2.217249 2.439249 17 C 3.488832 4.811231 3.980838 3.182035 3.103801 18 H 4.010119 5.323245 4.791912 2.962590 2.537906 19 C 3.919471 4.518252 3.566626 3.516263 3.593003 20 H 4.745298 4.776352 4.080022 3.646291 3.613194 21 C 3.778124 4.545166 3.090342 4.541235 4.852848 22 C 2.985888 5.020182 3.841860 4.106052 4.249322 23 O 3.232678 4.873651 3.322267 4.824063 5.149818 24 O 4.513882 4.828431 3.259145 5.452884 5.855572 25 O 3.143413 5.671571 4.559127 4.728734 4.851560 11 12 13 14 15 11 H 0.000000 12 C 2.156221 0.000000 13 H 2.892104 1.119269 0.000000 14 H 2.130417 1.124981 1.814767 0.000000 15 H 4.187016 2.216442 2.436002 2.916033 0.000000 16 H 2.925757 3.414657 3.958810 4.208734 4.271116 17 C 4.282512 3.477590 3.496395 4.585096 3.356641 18 H 4.012275 3.595924 3.506617 4.650411 4.053946 19 C 4.613438 3.164880 3.028395 4.263776 2.351183 20 H 4.694633 2.955627 2.476192 3.985445 2.201480 21 C 5.562809 4.103373 4.194645 5.104213 2.592902 22 C 5.098565 4.505131 4.763726 5.548624 4.038991 23 O 5.804600 4.806917 5.080430 5.808402 3.670238 24 O 6.408283 4.744212 4.821173 5.622675 2.785930 25 O 5.600679 5.408433 5.761727 6.391043 5.147443 16 17 18 19 20 16 H 0.000000 17 C 2.354218 0.000000 18 H 2.183302 1.089627 0.000000 19 C 3.378241 1.359084 2.217157 0.000000 20 H 4.076363 2.217444 2.743870 1.089612 0.000000 21 C 4.069406 2.306033 3.376512 1.492186 2.271482 22 C 2.593420 1.492321 2.272226 2.305892 3.376576 23 O 3.690563 2.354705 3.384028 2.354593 3.383721 24 O 5.185448 3.510048 4.564538 2.505650 2.938642 25 O 2.766585 2.505810 2.939834 3.509944 4.564787 21 22 23 24 25 21 C 0.000000 22 C 2.274064 0.000000 23 O 1.410223 1.410079 0.000000 24 O 1.218687 3.404987 2.240326 0.000000 25 O 3.404981 1.218721 2.240126 4.445204 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.341106 0.798637 1.445379 2 6 0 1.426786 1.332478 0.108956 3 6 0 1.407788 -1.347822 0.139885 4 6 0 1.363607 -0.784598 1.465679 5 1 0 2.243825 1.092014 2.049498 6 1 0 0.429803 1.166284 1.983265 7 1 0 2.298542 -1.040622 2.036835 8 1 0 0.485665 -1.158224 2.051857 9 6 0 2.384868 0.768957 -0.806930 10 1 0 2.245243 1.145879 -1.851147 11 1 0 3.434472 1.014961 -0.484818 12 6 0 2.348648 -0.818567 -0.814134 13 1 0 2.142818 -1.181580 -1.852700 14 1 0 3.400443 -1.114302 -0.546090 15 1 0 0.700325 -2.137058 -0.137946 16 1 0 0.745983 2.133366 -0.199776 17 6 0 -0.763559 0.668566 -1.257123 18 1 0 -0.282219 1.349087 -1.958899 19 6 0 -0.783696 -0.690340 -1.248239 20 1 0 -0.322654 -1.394422 -1.940311 21 6 0 -1.687943 -1.127468 -0.144663 22 6 0 -1.651864 1.146276 -0.157247 23 8 0 -2.200328 0.021472 0.492619 24 8 0 -2.051118 -2.205015 0.293736 25 8 0 -1.978141 2.239533 0.271253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1490214 0.7196662 0.5909367 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.2931765405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000252 -0.000220 -0.000340 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.698136171405E-02 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024928 0.000015866 0.000050859 2 6 0.000154884 0.000011079 -0.000002716 3 6 -0.000114091 0.000001083 -0.000116876 4 6 0.000026878 0.000053860 0.000016407 5 1 0.000019636 -0.000046275 -0.000061752 6 1 0.000046075 0.000047336 0.000048873 7 1 -0.000017149 0.000006575 0.000024721 8 1 0.000063712 -0.000001655 0.000023989 9 6 0.000004856 0.000055343 -0.000010978 10 1 -0.000012716 0.000003270 -0.000032723 11 1 -0.000026339 -0.000002215 0.000024118 12 6 0.000046741 -0.000051706 -0.000008205 13 1 0.000029964 0.000036686 0.000054809 14 1 0.000053258 -0.000040412 -0.000031971 15 1 -0.000079794 0.000036741 0.000146940 16 1 -0.000116136 0.000009976 0.000119803 17 6 0.000011033 -0.000113499 0.000006143 18 1 -0.000066771 -0.000038870 -0.000069220 19 6 0.000040171 -0.000021108 -0.000073296 20 1 0.000054904 0.000063574 -0.000031549 21 6 0.000042300 -0.000077182 0.000016058 22 6 -0.000040967 0.000058416 -0.000006843 23 8 -0.000092421 0.000030571 -0.000061562 24 8 -0.000008056 0.000023075 -0.000000375 25 8 -0.000044900 -0.000060530 -0.000024653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154884 RMS 0.000055142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156301 RMS 0.000040239 Search for a saddle point. Step number 113 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 105 106 107 108 109 110 111 112 113 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00546 0.00021 0.00179 0.00289 0.00518 Eigenvalues --- 0.00855 0.01052 0.01468 0.01918 0.02093 Eigenvalues --- 0.02312 0.02607 0.03088 0.03102 0.03386 Eigenvalues --- 0.03668 0.03728 0.03843 0.04039 0.04470 Eigenvalues --- 0.04536 0.04858 0.05032 0.05400 0.05639 Eigenvalues --- 0.06089 0.06380 0.06551 0.06856 0.07026 Eigenvalues --- 0.07531 0.07724 0.08483 0.09258 0.09926 Eigenvalues --- 0.11004 0.12517 0.12973 0.14551 0.16470 Eigenvalues --- 0.17022 0.18472 0.21986 0.26315 0.28763 Eigenvalues --- 0.30883 0.31619 0.31730 0.31964 0.33011 Eigenvalues --- 0.33636 0.34009 0.34905 0.35240 0.35378 Eigenvalues --- 0.35832 0.36420 0.37760 0.38723 0.39300 Eigenvalues --- 0.41531 0.46532 0.46716 0.47791 0.53006 Eigenvalues --- 0.59599 0.71048 1.18705 1.19979 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D40 D51 1 0.55844 0.35922 0.24767 0.23046 -0.22822 D49 D42 A18 D50 A12 1 -0.22007 0.21336 -0.18904 -0.18893 -0.11247 RFO step: Lambda0=1.268360993D-10 Lambda=-9.72580360D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00222708 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72432 0.00007 0.00000 0.00008 0.00008 2.72440 R2 2.99243 0.00002 0.00000 -0.00010 -0.00010 2.99233 R3 2.12620 0.00000 0.00000 0.00001 0.00001 2.12621 R4 2.11697 -0.00006 0.00000 0.00002 0.00002 2.11699 R5 2.72168 -0.00001 0.00000 0.00001 0.00001 2.72169 R6 2.07029 0.00001 0.00000 0.00002 0.00002 2.07031 R7 5.03695 0.00016 0.00000 -0.00096 -0.00096 5.03599 R8 2.72337 0.00001 0.00000 0.00002 0.00002 2.72339 R9 2.72244 -0.00003 0.00000 0.00009 0.00009 2.72253 R10 2.07060 0.00000 0.00000 -0.00004 -0.00004 2.07056 R11 5.05719 0.00006 0.00000 -0.00072 -0.00072 5.05647 R12 2.12615 0.00000 0.00000 0.00003 0.00003 2.12618 R13 2.11614 -0.00002 0.00000 -0.00006 -0.00006 2.11608 R14 2.11443 0.00000 0.00000 -0.00001 -0.00001 2.11442 R15 2.12621 0.00000 0.00000 -0.00001 -0.00001 2.12620 R16 3.00080 -0.00007 0.00000 0.00000 0.00000 3.00080 R17 2.11511 0.00000 0.00000 -0.00001 -0.00001 2.11511 R18 2.12591 0.00000 0.00000 0.00001 0.00001 2.12591 R19 2.05910 0.00000 0.00000 0.00001 0.00001 2.05911 R20 2.56830 0.00008 0.00000 0.00008 0.00009 2.56838 R21 2.82008 0.00000 0.00000 0.00000 0.00000 2.82008 R22 2.05907 0.00000 0.00000 0.00001 0.00001 2.05908 R23 2.81982 -0.00001 0.00000 -0.00007 -0.00007 2.81976 R24 2.66494 0.00000 0.00000 0.00000 0.00000 2.66494 R25 2.30298 0.00002 0.00000 0.00000 0.00000 2.30299 R26 2.66466 0.00003 0.00000 0.00000 0.00000 2.66466 R27 2.30305 0.00006 0.00000 0.00000 0.00000 2.30304 A1 1.96197 -0.00001 0.00000 0.00004 0.00003 1.96200 A2 1.93211 0.00000 0.00000 0.00005 0.00005 1.93216 A3 1.95188 0.00005 0.00000 -0.00007 -0.00007 1.95181 A4 1.81565 0.00003 0.00000 -0.00006 -0.00006 1.81559 A5 1.91084 -0.00003 0.00000 0.00023 0.00023 1.91107 A6 1.88525 -0.00003 0.00000 -0.00019 -0.00019 1.88506 A7 2.07619 -0.00005 0.00000 0.00008 0.00008 2.07627 A8 2.08864 0.00010 0.00000 -0.00004 -0.00004 2.08860 A9 1.91138 0.00006 0.00000 0.00086 0.00086 1.91224 A10 2.11789 -0.00005 0.00000 -0.00004 -0.00004 2.11785 A11 1.69438 0.00001 0.00000 -0.00075 -0.00075 1.69364 A12 1.07810 -0.00005 0.00000 -0.00017 -0.00017 1.07793 A13 2.07791 -0.00005 0.00000 -0.00037 -0.00037 2.07754 A14 2.08860 0.00008 0.00000 0.00018 0.00018 2.08878 A15 1.93485 0.00004 0.00000 0.00213 0.00213 1.93697 A16 2.11574 -0.00003 0.00000 0.00021 0.00021 2.11595 A17 1.67202 0.00001 0.00000 -0.00203 -0.00203 1.66999 A18 1.06639 0.00001 0.00000 0.00062 0.00062 1.06700 A19 1.95993 0.00000 0.00000 -0.00015 -0.00015 1.95978 A20 1.81917 0.00002 0.00000 0.00009 0.00009 1.81926 A21 1.90621 -0.00002 0.00000 -0.00011 -0.00010 1.90610 A22 1.93115 -0.00003 0.00000 -0.00024 -0.00024 1.93091 A23 1.95541 0.00003 0.00000 0.00039 0.00039 1.95580 A24 1.88581 -0.00001 0.00000 -0.00001 -0.00001 1.88581 A25 1.95914 -0.00001 0.00000 0.00007 0.00007 1.95921 A26 1.93152 0.00000 0.00000 -0.00002 -0.00002 1.93151 A27 1.95937 0.00002 0.00000 -0.00008 -0.00008 1.95929 A28 1.88592 0.00000 0.00000 0.00006 0.00006 1.88598 A29 1.90678 -0.00001 0.00000 -0.00010 -0.00010 1.90668 A30 1.81436 0.00000 0.00000 0.00007 0.00007 1.81443 A31 1.95969 0.00002 0.00000 -0.00005 -0.00005 1.95964 A32 1.95543 0.00000 0.00000 0.00004 0.00004 1.95547 A33 1.93503 -0.00001 0.00000 0.00000 0.00000 1.93503 A34 1.90991 -0.00001 0.00000 0.00015 0.00015 1.91005 A35 1.81358 -0.00001 0.00000 -0.00011 -0.00010 1.81347 A36 1.88363 0.00000 0.00000 -0.00004 -0.00004 1.88359 A37 1.38118 0.00002 0.00000 -0.00010 -0.00010 1.38108 A38 1.83162 -0.00008 0.00000 -0.00056 -0.00056 1.83106 A39 1.60248 0.00013 0.00000 0.00128 0.00128 1.60376 A40 2.25909 0.00001 0.00000 -0.00003 -0.00003 2.25906 A41 2.13851 -0.00001 0.00000 0.00002 0.00002 2.13853 A42 1.88224 -0.00001 0.00000 -0.00004 -0.00004 1.88220 A43 1.80998 0.00006 0.00000 0.00059 0.00059 1.81057 A44 1.39409 -0.00010 0.00000 -0.00150 -0.00150 1.39258 A45 1.61146 0.00009 0.00000 0.00153 0.00153 1.61299 A46 2.25967 0.00002 0.00000 -0.00010 -0.00010 2.25957 A47 1.88254 -0.00001 0.00000 0.00002 0.00002 1.88256 A48 2.13750 -0.00001 0.00000 0.00005 0.00005 2.13755 A49 1.89201 0.00002 0.00000 0.00000 0.00000 1.89201 A50 2.35414 -0.00003 0.00000 -0.00002 -0.00002 2.35411 A51 2.03703 0.00001 0.00000 0.00003 0.00003 2.03706 A52 1.89215 0.00001 0.00000 0.00001 0.00001 1.89216 A53 2.35414 -0.00003 0.00000 -0.00004 -0.00004 2.35410 A54 2.03688 0.00002 0.00000 0.00003 0.00003 2.03691 A55 1.87581 0.00000 0.00000 0.00001 0.00001 1.87581 D1 -0.77641 -0.00003 0.00000 0.00215 0.00215 -0.77426 D2 2.33292 -0.00001 0.00000 0.00206 0.00206 2.33498 D3 1.14723 0.00000 0.00000 0.00185 0.00185 1.14908 D4 1.24573 0.00001 0.00000 0.00212 0.00212 1.24786 D5 -1.92812 0.00002 0.00000 0.00204 0.00204 -1.92609 D6 -3.11382 0.00003 0.00000 0.00183 0.00183 -3.11199 D7 -2.93425 -0.00001 0.00000 0.00187 0.00188 -2.93238 D8 0.17508 0.00001 0.00000 0.00179 0.00179 0.17687 D9 -1.01062 0.00002 0.00000 0.00158 0.00158 -1.00903 D10 -0.04290 0.00000 0.00000 -0.00380 -0.00380 -0.04670 D11 2.04821 -0.00002 0.00000 -0.00411 -0.00411 2.04410 D12 -2.22311 -0.00003 0.00000 -0.00412 -0.00412 -2.22722 D13 -2.13406 -0.00001 0.00000 -0.00384 -0.00384 -2.13789 D14 -0.04295 -0.00003 0.00000 -0.00415 -0.00415 -0.04709 D15 1.96892 -0.00004 0.00000 -0.00416 -0.00415 1.96477 D16 2.13764 0.00003 0.00000 -0.00369 -0.00369 2.13395 D17 -2.05444 0.00001 0.00000 -0.00400 -0.00400 -2.05844 D18 -0.04257 0.00000 0.00000 -0.00401 -0.00401 -0.04658 D19 2.97883 0.00002 0.00000 0.00106 0.00106 2.97988 D20 -1.19578 0.00002 0.00000 0.00117 0.00117 -1.19461 D21 0.82278 0.00002 0.00000 0.00120 0.00120 0.82398 D22 -0.12994 0.00001 0.00000 0.00115 0.00115 -0.12880 D23 1.97864 0.00001 0.00000 0.00126 0.00126 1.97990 D24 -2.28599 0.00001 0.00000 0.00128 0.00128 -2.28470 D25 0.93742 -0.00003 0.00000 0.00049 0.00049 0.93791 D26 3.04600 -0.00004 0.00000 0.00060 0.00060 3.04660 D27 -1.21862 -0.00003 0.00000 0.00063 0.00063 -1.21800 D28 3.00886 0.00001 0.00000 0.00110 0.00110 3.00996 D29 -1.03704 0.00002 0.00000 0.00107 0.00107 -1.03597 D30 0.86559 0.00004 0.00000 0.00133 0.00133 0.86693 D31 -1.10717 -0.00002 0.00000 0.00114 0.00114 -1.10604 D32 1.13011 0.00000 0.00000 0.00111 0.00111 1.13122 D33 3.03274 0.00001 0.00000 0.00137 0.00137 3.03411 D34 1.02020 -0.00008 0.00000 0.00154 0.00154 1.02174 D35 -3.02570 -0.00006 0.00000 0.00152 0.00152 -3.02418 D36 -1.12307 -0.00004 0.00000 0.00178 0.00178 -1.12129 D37 0.82171 0.00004 0.00000 0.00251 0.00251 0.82423 D38 -1.20294 0.00003 0.00000 0.00265 0.00265 -1.20029 D39 2.97460 0.00004 0.00000 0.00256 0.00255 2.97715 D40 -2.27411 -0.00002 0.00000 0.00210 0.00210 -2.27201 D41 1.98442 -0.00002 0.00000 0.00223 0.00223 1.98665 D42 -0.12123 -0.00001 0.00000 0.00214 0.00214 -0.11909 D43 -1.09112 0.00002 0.00000 0.00382 0.00382 -1.08729 D44 -3.11577 0.00002 0.00000 0.00396 0.00396 -3.11181 D45 1.06177 0.00003 0.00000 0.00387 0.00387 1.06563 D46 -0.77421 -0.00006 0.00000 0.00085 0.00085 -0.77336 D47 -2.93180 -0.00006 0.00000 0.00066 0.00066 -2.93113 D48 1.24581 -0.00006 0.00000 0.00069 0.00069 1.24650 D49 2.32088 0.00000 0.00000 0.00127 0.00127 2.32215 D50 0.16329 -0.00001 0.00000 0.00108 0.00108 0.16437 D51 -1.94229 0.00000 0.00000 0.00111 0.00111 -1.94118 D52 1.28119 -0.00002 0.00000 0.00190 0.00190 1.28308 D53 -0.87640 -0.00003 0.00000 0.00171 0.00171 -0.87469 D54 -2.98198 -0.00002 0.00000 0.00174 0.00174 -2.98025 D55 1.02837 0.00000 0.00000 -0.00054 -0.00055 1.02782 D56 -3.01387 0.00001 0.00000 -0.00092 -0.00092 -3.01480 D57 -0.87438 -0.00001 0.00000 -0.00106 -0.00106 -0.87544 D58 -1.13813 0.00004 0.00000 0.00014 0.00014 -1.13799 D59 1.10281 0.00004 0.00000 -0.00023 -0.00023 1.10258 D60 -3.04088 0.00002 0.00000 -0.00037 -0.00037 -3.04125 D61 3.00490 0.00008 0.00000 -0.00116 -0.00116 3.00375 D62 -1.03734 0.00008 0.00000 -0.00154 -0.00153 -1.03887 D63 1.10215 0.00006 0.00000 -0.00167 -0.00167 1.10048 D64 -0.04522 0.00002 0.00000 -0.00250 -0.00250 -0.04772 D65 2.13759 0.00002 0.00000 -0.00238 -0.00238 2.13522 D66 -2.13742 0.00002 0.00000 -0.00242 -0.00242 -2.13983 D67 -2.23028 0.00002 0.00000 -0.00247 -0.00247 -2.23275 D68 -0.04747 0.00002 0.00000 -0.00234 -0.00234 -0.04981 D69 1.96070 0.00002 0.00000 -0.00238 -0.00238 1.95833 D70 2.04309 0.00002 0.00000 -0.00253 -0.00253 2.04056 D71 -2.05728 0.00003 0.00000 -0.00240 -0.00240 -2.05968 D72 -0.04911 0.00002 0.00000 -0.00244 -0.00244 -0.05155 D73 0.00012 -0.00001 0.00000 -0.00073 -0.00073 -0.00060 D74 -1.53707 0.00006 0.00000 0.00078 0.00078 -1.53628 D75 1.69377 0.00010 0.00000 0.00115 0.00115 1.69492 D76 1.53784 -0.00005 0.00000 -0.00131 -0.00131 1.53653 D77 0.00065 0.00002 0.00000 0.00020 0.00020 0.00085 D78 -3.05169 0.00006 0.00000 0.00056 0.00056 -3.05113 D79 -1.69133 -0.00013 0.00000 -0.00191 -0.00191 -1.69325 D80 3.05466 -0.00005 0.00000 -0.00040 -0.00040 3.05426 D81 0.00232 -0.00002 0.00000 -0.00004 -0.00004 0.00228 D82 -1.86182 0.00004 0.00000 0.00006 0.00006 -1.86177 D83 1.27566 0.00008 0.00000 0.00020 0.00020 1.27587 D84 3.05545 -0.00007 0.00000 -0.00065 -0.00065 3.05480 D85 -0.09025 -0.00003 0.00000 -0.00050 -0.00050 -0.09076 D86 -0.00593 0.00000 0.00000 -0.00010 -0.00010 -0.00603 D87 3.13155 0.00003 0.00000 0.00005 0.00005 3.13160 D88 1.83815 0.00012 0.00000 0.00132 0.00132 1.83947 D89 -1.30133 0.00005 0.00000 0.00124 0.00124 -1.30009 D90 0.00203 0.00003 0.00000 0.00016 0.00016 0.00219 D91 -3.13745 -0.00004 0.00000 0.00009 0.00009 -3.13737 D92 -3.05792 0.00006 0.00000 0.00050 0.00050 -3.05742 D93 0.08579 -0.00001 0.00000 0.00043 0.00043 0.08622 D94 -0.00571 -0.00003 0.00000 -0.00022 -0.00022 -0.00593 D95 3.13421 0.00002 0.00000 -0.00016 -0.00016 3.13405 D96 0.00710 0.00002 0.00000 0.00020 0.00020 0.00730 D97 -3.13123 -0.00001 0.00000 0.00008 0.00008 -3.13115 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.012380 0.001800 NO RMS Displacement 0.002227 0.001200 NO Predicted change in Energy=-4.863154D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.698044 -0.798502 -0.674131 2 6 0 1.542543 -1.313839 0.017039 3 6 0 1.588922 1.365617 -0.040351 4 6 0 2.744129 0.784298 -0.676356 5 1 0 3.644606 -1.098120 -0.144797 6 1 0 2.756019 -1.175706 -1.727384 7 1 0 3.679864 1.034659 -0.103967 8 1 0 2.872833 1.147704 -1.727680 9 6 0 1.170365 -0.734045 1.281814 10 1 0 0.174194 -1.098192 1.638156 11 1 0 1.933968 -0.979016 2.071013 12 6 0 1.161849 0.853245 1.236639 13 1 0 0.146593 1.228538 1.521536 14 1 0 1.881320 1.150666 2.048730 15 1 0 1.027942 2.155580 -0.552019 16 1 0 0.949055 -2.113246 -0.440094 17 6 0 -0.666496 -0.641177 -1.313200 18 1 0 -1.077453 -1.309489 -0.557044 19 6 0 -0.653061 0.717409 -1.349194 20 1 0 -1.049527 1.433224 -0.629685 21 6 0 -0.081889 1.134842 -2.662978 22 6 0 -0.101270 -1.138323 -2.601760 23 8 0 0.237029 -0.025270 -3.398618 24 8 0 0.153074 2.204466 -3.197672 25 8 0 0.118108 -2.238988 -3.076822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441690 0.000000 3 C 2.513014 2.680471 0.000000 4 C 1.583472 2.515310 1.441158 0.000000 5 H 1.125142 2.119291 3.210413 2.153349 0.000000 6 H 1.120262 2.129464 3.265963 2.224054 1.816642 7 H 2.156279 3.177771 2.117928 1.125127 2.133462 8 H 2.219963 3.297410 2.131430 1.119782 2.853924 9 C 2.482676 1.440255 2.516325 2.935392 2.879173 10 H 3.436030 2.132347 3.299878 3.937677 3.901625 11 H 2.855208 2.117576 3.173991 3.363580 2.801836 12 C 2.956214 2.515672 1.440700 2.483528 3.446777 13 H 3.929344 3.267395 2.130398 3.431511 4.519524 14 H 3.446775 3.211903 2.120367 2.881797 3.602468 15 H 3.395696 3.553239 1.095693 2.200266 4.195155 16 H 2.200521 1.095560 3.559735 3.416705 2.895458 17 C 3.428308 2.664933 3.276321 3.750989 4.489941 18 H 3.811718 2.682157 3.812180 4.359205 4.744730 19 C 3.739465 3.288349 2.675767 3.463825 4.818367 20 H 4.361980 3.831897 2.704311 3.849040 5.355157 21 C 3.927004 3.977098 3.118179 3.472165 5.021367 22 C 3.415757 3.096939 3.960717 3.936998 4.479941 23 O 3.751975 3.877046 3.878161 3.788359 4.832178 24 O 4.675783 4.964218 3.568473 3.884260 5.693674 25 O 3.808412 3.529433 4.937269 4.668885 4.725944 6 7 8 9 10 6 H 0.000000 7 H 2.893905 0.000000 8 H 2.326345 1.816734 0.000000 9 C 3.429961 3.368425 3.936551 0.000000 10 H 4.242486 4.458001 4.863698 1.118901 0.000000 11 H 3.891307 3.439997 4.453591 1.125137 1.816142 12 C 3.929815 2.858414 3.435310 1.587956 2.223688 13 H 4.810922 3.894079 4.242208 2.226501 2.329815 14 H 4.520634 2.807547 3.904404 2.155400 2.853106 15 H 3.932582 2.913744 2.408654 3.425370 4.014074 16 H 2.408572 4.180863 3.999075 2.217238 2.439235 17 C 3.488679 4.812642 3.987323 3.180690 3.102601 18 H 4.010374 5.322816 4.797181 2.960612 2.535778 19 C 3.917746 4.519455 3.572161 3.514798 3.592356 20 H 4.742746 4.775183 4.083139 3.644010 3.612294 21 C 3.777259 4.550754 3.099247 4.541174 4.853017 22 C 2.988316 5.025714 3.851653 4.106415 4.249044 23 O 3.234476 4.881730 3.333972 4.824927 5.150165 24 O 4.512497 4.835050 3.267218 5.453029 5.856042 25 O 3.148036 5.678094 4.569287 4.729674 4.851349 11 12 13 14 15 11 H 0.000000 12 C 2.156277 0.000000 13 H 2.893082 1.119266 0.000000 14 H 2.130449 1.124984 1.814738 0.000000 15 H 4.186511 2.216597 2.436353 2.915819 0.000000 16 H 2.926122 3.414204 3.957204 4.209095 4.271022 17 C 4.281291 3.475316 3.491802 4.583082 3.357435 18 H 4.010555 3.592936 3.501480 4.647231 4.054555 19 C 4.611767 3.162101 3.023540 4.261066 2.351509 20 H 4.691899 2.951225 2.469890 3.980404 2.200843 21 C 5.562620 4.102827 4.191795 5.104374 2.594182 22 C 5.099253 4.505010 4.760781 5.549521 4.040589 23 O 5.805695 4.807565 5.078201 5.810345 3.672162 24 O 6.408212 4.744105 4.819066 5.623349 2.786981 25 O 5.602240 5.408997 5.759292 6.392961 5.149239 16 17 18 19 20 16 H 0.000000 17 C 2.353574 0.000000 18 H 2.183217 1.089632 0.000000 19 C 3.377255 1.359129 2.217189 0.000000 20 H 4.075258 2.217441 2.743817 1.089619 0.000000 21 C 4.068677 2.306059 3.376515 1.492151 2.271483 22 C 2.593542 1.492321 2.272244 2.305892 3.376555 23 O 3.690459 2.354711 3.384024 2.354564 3.383699 24 O 5.184637 3.510073 4.564536 2.505606 2.938642 25 O 2.767422 2.505787 2.939833 3.509941 4.564756 21 22 23 24 25 21 C 0.000000 22 C 2.274072 0.000000 23 O 1.410225 1.410077 0.000000 24 O 1.218688 3.405003 2.240346 0.000000 25 O 3.404995 1.218718 2.240143 4.445235 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.342360 0.797654 1.446301 2 6 0 1.425839 1.332990 0.110293 3 6 0 1.409766 -1.347283 0.138653 4 6 0 1.369581 -0.785472 1.465187 5 1 0 2.244474 1.093117 2.050317 6 1 0 0.430328 1.162356 1.984982 7 1 0 2.307853 -1.039323 2.031857 8 1 0 0.495416 -1.162022 2.055065 9 6 0 2.383297 0.771442 -0.807461 10 1 0 2.242679 1.150148 -1.850892 11 1 0 3.433097 1.017132 -0.485761 12 6 0 2.347374 -0.816075 -0.817552 13 1 0 2.138289 -1.177321 -1.856080 14 1 0 3.400129 -1.111985 -0.553481 15 1 0 0.702235 -2.136936 -0.137737 16 1 0 0.743779 2.133477 -0.196736 17 6 0 -0.764004 0.668954 -1.255544 18 1 0 -0.282980 1.350058 -1.956979 19 6 0 -0.782895 -0.690017 -1.246974 20 1 0 -0.320730 -1.393440 -1.938977 21 6 0 -1.687802 -1.128243 -0.144424 22 6 0 -1.653892 1.145544 -0.156461 23 8 0 -2.202060 0.020068 0.492486 24 8 0 -2.050326 -2.206249 0.293389 25 8 0 -1.981653 2.238403 0.271915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1489927 0.7191632 0.5906068 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.2472458339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000353 -0.000303 -0.000378 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.698212604095E-02 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010945 0.000000116 0.000053160 2 6 0.000150543 -0.000002514 -0.000002197 3 6 -0.000100654 0.000000019 -0.000097164 4 6 0.000021045 0.000063240 0.000012423 5 1 0.000018126 -0.000043870 -0.000058296 6 1 0.000041864 0.000049251 0.000053858 7 1 -0.000015642 0.000007073 0.000021588 8 1 0.000050135 -0.000001321 0.000026613 9 6 0.000013815 0.000052992 -0.000019748 10 1 -0.000012296 0.000001762 -0.000031897 11 1 -0.000025892 -0.000002513 0.000024271 12 6 0.000058076 -0.000042996 -0.000012271 13 1 0.000028908 0.000035324 0.000053901 14 1 0.000051070 -0.000037471 -0.000030708 15 1 -0.000081049 0.000029483 0.000134359 16 1 -0.000100912 0.000004361 0.000117358 17 6 0.000001382 -0.000063758 -0.000007126 18 1 -0.000057276 -0.000037436 -0.000068087 19 6 0.000018350 -0.000051293 -0.000054826 20 1 0.000050771 0.000064402 -0.000039214 21 6 0.000050465 -0.000068912 0.000014337 22 6 -0.000043772 0.000063864 -0.000003277 23 8 -0.000079700 0.000024352 -0.000059716 24 8 -0.000008859 0.000016955 -0.000001575 25 8 -0.000039445 -0.000061108 -0.000025765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150543 RMS 0.000051006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161303 RMS 0.000036964 Search for a saddle point. Step number 114 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 105 106 107 108 109 110 111 112 113 114 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00539 0.00035 0.00180 0.00297 0.00517 Eigenvalues --- 0.00849 0.01053 0.01467 0.01917 0.02093 Eigenvalues --- 0.02290 0.02605 0.03086 0.03091 0.03385 Eigenvalues --- 0.03668 0.03727 0.03843 0.04037 0.04469 Eigenvalues --- 0.04535 0.04857 0.05028 0.05398 0.05629 Eigenvalues --- 0.06085 0.06380 0.06550 0.06848 0.07013 Eigenvalues --- 0.07531 0.07718 0.08471 0.09244 0.09914 Eigenvalues --- 0.10976 0.12506 0.12970 0.14546 0.16442 Eigenvalues --- 0.17001 0.18459 0.21901 0.26291 0.28762 Eigenvalues --- 0.30795 0.31614 0.31725 0.31964 0.33007 Eigenvalues --- 0.33624 0.33931 0.34891 0.35227 0.35376 Eigenvalues --- 0.35825 0.36356 0.37760 0.38702 0.39279 Eigenvalues --- 0.41300 0.46526 0.46652 0.47778 0.52181 Eigenvalues --- 0.59544 0.70873 1.18696 1.19922 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D40 D42 1 0.55239 0.34970 0.25761 0.24025 0.22325 D51 D49 A18 D50 A12 1 -0.22191 -0.21328 -0.18566 -0.18297 -0.10937 RFO step: Lambda0=1.967345186D-08 Lambda=-1.68544526D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00413861 RMS(Int)= 0.00001094 Iteration 2 RMS(Cart)= 0.00001318 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72440 0.00005 0.00000 0.00015 0.00015 2.72455 R2 2.99233 0.00003 0.00000 -0.00027 -0.00027 2.99206 R3 2.12621 0.00000 0.00000 -0.00001 -0.00001 2.12620 R4 2.11699 -0.00007 0.00000 0.00013 0.00013 2.11712 R5 2.72169 -0.00002 0.00000 0.00011 0.00011 2.72180 R6 2.07031 0.00000 0.00000 0.00003 0.00003 2.07034 R7 5.03599 0.00016 0.00000 -0.00228 -0.00228 5.03371 R8 2.72339 0.00000 0.00000 0.00017 0.00017 2.72356 R9 2.72253 -0.00003 0.00000 0.00034 0.00034 2.72287 R10 2.07056 0.00000 0.00000 -0.00014 -0.00014 2.07042 R11 5.05647 0.00006 0.00000 -0.00435 -0.00435 5.05212 R12 2.12618 0.00000 0.00000 0.00008 0.00008 2.12626 R13 2.11608 -0.00002 0.00000 -0.00019 -0.00019 2.11589 R14 2.11442 0.00000 0.00000 0.00001 0.00001 2.11443 R15 2.12620 0.00000 0.00000 0.00002 0.00002 2.12623 R16 3.00080 -0.00006 0.00000 -0.00049 -0.00049 3.00031 R17 2.11511 0.00000 0.00000 0.00001 0.00001 2.11512 R18 2.12591 0.00000 0.00000 0.00007 0.00007 2.12599 R19 2.05911 0.00000 0.00000 -0.00003 -0.00003 2.05907 R20 2.56838 0.00005 0.00000 0.00013 0.00013 2.56851 R21 2.82008 0.00000 0.00000 -0.00008 -0.00008 2.82000 R22 2.05908 0.00000 0.00000 -0.00001 -0.00001 2.05908 R23 2.81976 0.00000 0.00000 -0.00007 -0.00007 2.81969 R24 2.66494 0.00000 0.00000 0.00000 0.00000 2.66494 R25 2.30299 0.00001 0.00000 0.00003 0.00003 2.30302 R26 2.66466 0.00002 0.00000 0.00003 0.00002 2.66468 R27 2.30304 0.00006 0.00000 0.00003 0.00003 2.30307 A1 1.96200 -0.00001 0.00000 0.00012 0.00010 1.96210 A2 1.93216 0.00000 0.00000 0.00040 0.00040 1.93256 A3 1.95181 0.00004 0.00000 -0.00058 -0.00057 1.95124 A4 1.81559 0.00003 0.00000 0.00004 0.00004 1.81563 A5 1.91107 -0.00003 0.00000 0.00056 0.00057 1.91163 A6 1.88506 -0.00003 0.00000 -0.00051 -0.00051 1.88455 A7 2.07627 -0.00005 0.00000 0.00021 0.00020 2.07647 A8 2.08860 0.00009 0.00000 0.00014 0.00014 2.08874 A9 1.91224 0.00004 0.00000 -0.00318 -0.00319 1.90905 A10 2.11785 -0.00004 0.00000 -0.00036 -0.00036 2.11750 A11 1.69364 0.00001 0.00000 0.00224 0.00224 1.69588 A12 1.07793 -0.00004 0.00000 0.00026 0.00027 1.07820 A13 2.07754 -0.00005 0.00000 -0.00138 -0.00138 2.07615 A14 2.08878 0.00007 0.00000 0.00118 0.00117 2.08996 A15 1.93697 0.00003 0.00000 0.00165 0.00164 1.93862 A16 2.11595 -0.00002 0.00000 0.00034 0.00034 2.11630 A17 1.66999 0.00002 0.00000 -0.00051 -0.00050 1.66949 A18 1.06700 0.00000 0.00000 0.00235 0.00235 1.06935 A19 1.95978 0.00000 0.00000 -0.00012 -0.00014 1.95964 A20 1.81926 0.00002 0.00000 0.00030 0.00031 1.81957 A21 1.90610 -0.00001 0.00000 -0.00043 -0.00042 1.90568 A22 1.93091 -0.00002 0.00000 -0.00072 -0.00071 1.93020 A23 1.95580 0.00003 0.00000 0.00087 0.00087 1.95667 A24 1.88581 -0.00001 0.00000 0.00005 0.00005 1.88586 A25 1.95921 -0.00001 0.00000 -0.00003 -0.00003 1.95919 A26 1.93151 0.00000 0.00000 -0.00019 -0.00019 1.93132 A27 1.95929 0.00002 0.00000 0.00001 0.00000 1.95930 A28 1.88598 0.00000 0.00000 0.00001 0.00001 1.88599 A29 1.90668 -0.00001 0.00000 -0.00016 -0.00016 1.90652 A30 1.81443 0.00000 0.00000 0.00039 0.00039 1.81482 A31 1.95964 0.00002 0.00000 0.00014 0.00013 1.95977 A32 1.95547 0.00000 0.00000 0.00000 0.00000 1.95547 A33 1.93503 -0.00001 0.00000 -0.00029 -0.00029 1.93474 A34 1.91005 -0.00001 0.00000 0.00049 0.00049 1.91054 A35 1.81347 0.00000 0.00000 -0.00013 -0.00013 1.81334 A36 1.88359 0.00000 0.00000 -0.00023 -0.00023 1.88336 A37 1.38108 0.00002 0.00000 -0.00035 -0.00035 1.38073 A38 1.83106 -0.00007 0.00000 -0.00033 -0.00033 1.83073 A39 1.60376 0.00012 0.00000 0.00173 0.00173 1.60549 A40 2.25906 0.00001 0.00000 0.00011 0.00011 2.25917 A41 2.13853 -0.00001 0.00000 -0.00011 -0.00011 2.13842 A42 1.88220 -0.00001 0.00000 -0.00008 -0.00008 1.88212 A43 1.81057 0.00005 0.00000 0.00073 0.00072 1.81129 A44 1.39258 -0.00009 0.00000 -0.00167 -0.00167 1.39091 A45 1.61299 0.00007 0.00000 0.00313 0.00313 1.61611 A46 2.25957 0.00002 0.00000 0.00008 0.00008 2.25965 A47 1.88256 -0.00001 0.00000 0.00003 0.00002 1.88259 A48 2.13755 -0.00001 0.00000 -0.00027 -0.00027 2.13728 A49 1.89201 0.00002 0.00000 0.00002 0.00002 1.89203 A50 2.35411 -0.00002 0.00000 -0.00007 -0.00007 2.35404 A51 2.03706 0.00000 0.00000 0.00005 0.00005 2.03711 A52 1.89216 0.00001 0.00000 0.00008 0.00008 1.89224 A53 2.35410 -0.00003 0.00000 -0.00002 -0.00002 2.35409 A54 2.03691 0.00002 0.00000 -0.00006 -0.00006 2.03685 A55 1.87581 -0.00001 0.00000 -0.00005 -0.00005 1.87576 D1 -0.77426 -0.00002 0.00000 0.00642 0.00642 -0.76784 D2 2.33498 -0.00001 0.00000 0.00596 0.00595 2.34093 D3 1.14908 0.00000 0.00000 0.00713 0.00713 1.15620 D4 1.24786 0.00001 0.00000 0.00680 0.00680 1.25465 D5 -1.92609 0.00002 0.00000 0.00633 0.00633 -1.91976 D6 -3.11199 0.00003 0.00000 0.00750 0.00750 -3.10449 D7 -2.93238 0.00000 0.00000 0.00603 0.00604 -2.92634 D8 0.17687 0.00001 0.00000 0.00556 0.00557 0.18243 D9 -1.00903 0.00002 0.00000 0.00674 0.00674 -1.00230 D10 -0.04670 0.00000 0.00000 -0.01058 -0.01058 -0.05728 D11 2.04410 -0.00001 0.00000 -0.01132 -0.01132 2.03279 D12 -2.22722 -0.00002 0.00000 -0.01130 -0.01129 -2.23852 D13 -2.13789 -0.00001 0.00000 -0.01114 -0.01114 -2.14903 D14 -0.04709 -0.00003 0.00000 -0.01188 -0.01188 -0.05897 D15 1.96477 -0.00003 0.00000 -0.01186 -0.01186 1.95291 D16 2.13395 0.00003 0.00000 -0.01082 -0.01082 2.12312 D17 -2.05844 0.00001 0.00000 -0.01156 -0.01156 -2.07000 D18 -0.04658 0.00000 0.00000 -0.01154 -0.01154 -0.05812 D19 2.97988 0.00002 0.00000 0.00250 0.00250 2.98238 D20 -1.19461 0.00002 0.00000 0.00236 0.00236 -1.19225 D21 0.82398 0.00002 0.00000 0.00273 0.00272 0.82670 D22 -0.12880 0.00001 0.00000 0.00297 0.00297 -0.12583 D23 1.97990 0.00000 0.00000 0.00283 0.00283 1.98273 D24 -2.28470 0.00001 0.00000 0.00319 0.00319 -2.28151 D25 0.93791 -0.00002 0.00000 0.00476 0.00476 0.94267 D26 3.04660 -0.00003 0.00000 0.00462 0.00462 3.05122 D27 -1.21800 -0.00002 0.00000 0.00498 0.00498 -1.21301 D28 3.00996 0.00001 0.00000 0.00013 0.00014 3.01010 D29 -1.03597 0.00002 0.00000 0.00019 0.00020 -1.03577 D30 0.86693 0.00004 0.00000 0.00058 0.00058 0.86751 D31 -1.10604 -0.00003 0.00000 0.00027 0.00027 -1.10576 D32 1.13122 -0.00001 0.00000 0.00034 0.00033 1.13156 D33 3.03411 0.00001 0.00000 0.00072 0.00072 3.03483 D34 1.02174 -0.00007 0.00000 -0.00143 -0.00143 1.02031 D35 -3.02418 -0.00006 0.00000 -0.00137 -0.00137 -3.02556 D36 -1.12129 -0.00004 0.00000 -0.00099 -0.00099 -1.12228 D37 0.82423 0.00004 0.00000 0.00662 0.00662 0.83084 D38 -1.20029 0.00003 0.00000 0.00678 0.00678 -1.19352 D39 2.97715 0.00004 0.00000 0.00662 0.00662 2.98377 D40 -2.27201 -0.00001 0.00000 0.00320 0.00320 -2.26881 D41 1.98665 -0.00002 0.00000 0.00336 0.00336 1.99001 D42 -0.11909 -0.00001 0.00000 0.00321 0.00320 -0.11588 D43 -1.08729 0.00002 0.00000 0.00691 0.00691 -1.08038 D44 -3.11181 0.00001 0.00000 0.00707 0.00707 -3.10474 D45 1.06563 0.00002 0.00000 0.00691 0.00691 1.07255 D46 -0.77336 -0.00006 0.00000 0.00252 0.00252 -0.77084 D47 -2.93113 -0.00006 0.00000 0.00176 0.00176 -2.92937 D48 1.24650 -0.00006 0.00000 0.00225 0.00225 1.24875 D49 2.32215 -0.00001 0.00000 0.00601 0.00601 2.32816 D50 0.16437 -0.00001 0.00000 0.00525 0.00525 0.16963 D51 -1.94118 0.00000 0.00000 0.00574 0.00574 -1.93544 D52 1.28308 -0.00003 0.00000 0.00361 0.00361 1.28669 D53 -0.87469 -0.00003 0.00000 0.00286 0.00286 -0.87184 D54 -2.98025 -0.00003 0.00000 0.00335 0.00335 -2.97690 D55 1.02782 0.00000 0.00000 0.00024 0.00024 1.02806 D56 -3.01480 0.00001 0.00000 0.00001 0.00001 -3.01479 D57 -0.87544 -0.00001 0.00000 -0.00073 -0.00074 -0.87618 D58 -1.13799 0.00004 0.00000 0.00145 0.00145 -1.13653 D59 1.10258 0.00004 0.00000 0.00122 0.00122 1.10380 D60 -3.04125 0.00002 0.00000 0.00048 0.00048 -3.04078 D61 3.00375 0.00007 0.00000 0.00131 0.00131 3.00506 D62 -1.03887 0.00008 0.00000 0.00108 0.00108 -1.03779 D63 1.10048 0.00006 0.00000 0.00033 0.00033 1.10082 D64 -0.04772 0.00002 0.00000 -0.00655 -0.00655 -0.05427 D65 2.13522 0.00002 0.00000 -0.00608 -0.00608 2.12914 D66 -2.13983 0.00002 0.00000 -0.00619 -0.00619 -2.14603 D67 -2.23275 0.00002 0.00000 -0.00640 -0.00640 -2.23915 D68 -0.04981 0.00002 0.00000 -0.00593 -0.00593 -0.05574 D69 1.95833 0.00002 0.00000 -0.00604 -0.00604 1.95228 D70 2.04056 0.00002 0.00000 -0.00654 -0.00654 2.03403 D71 -2.05968 0.00003 0.00000 -0.00607 -0.00607 -2.06575 D72 -0.05155 0.00002 0.00000 -0.00618 -0.00618 -0.05773 D73 -0.00060 -0.00001 0.00000 -0.00132 -0.00132 -0.00192 D74 -1.53628 0.00006 0.00000 0.00027 0.00027 -1.53601 D75 1.69492 0.00008 0.00000 0.00235 0.00235 1.69728 D76 1.53653 -0.00005 0.00000 -0.00201 -0.00201 1.53452 D77 0.00085 0.00002 0.00000 -0.00043 -0.00043 0.00042 D78 -3.05113 0.00005 0.00000 0.00166 0.00166 -3.04947 D79 -1.69325 -0.00011 0.00000 -0.00307 -0.00307 -1.69632 D80 3.05426 -0.00005 0.00000 -0.00148 -0.00148 3.05278 D81 0.00228 -0.00002 0.00000 0.00060 0.00060 0.00288 D82 -1.86177 0.00004 0.00000 -0.00113 -0.00112 -1.86289 D83 1.27587 0.00007 0.00000 -0.00111 -0.00111 1.27476 D84 3.05480 -0.00006 0.00000 -0.00184 -0.00184 3.05296 D85 -0.09076 -0.00003 0.00000 -0.00182 -0.00182 -0.09258 D86 -0.00603 0.00000 0.00000 -0.00088 -0.00088 -0.00691 D87 3.13160 0.00003 0.00000 -0.00087 -0.00087 3.13074 D88 1.83947 0.00011 0.00000 0.00172 0.00172 1.84119 D89 -1.30009 0.00005 0.00000 0.00126 0.00126 -1.29883 D90 0.00219 0.00003 0.00000 -0.00013 -0.00013 0.00206 D91 -3.13737 -0.00003 0.00000 -0.00060 -0.00059 -3.13796 D92 -3.05742 0.00005 0.00000 0.00176 0.00176 -3.05566 D93 0.08622 -0.00001 0.00000 0.00129 0.00129 0.08751 D94 -0.00593 -0.00003 0.00000 -0.00043 -0.00043 -0.00636 D95 3.13405 0.00002 0.00000 -0.00006 -0.00006 3.13399 D96 0.00730 0.00001 0.00000 0.00079 0.00079 0.00808 D97 -3.13115 -0.00001 0.00000 0.00077 0.00077 -3.13038 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.020573 0.001800 NO RMS Displacement 0.004139 0.001200 NO Predicted change in Energy=-8.327670D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.695575 -0.797739 -0.677220 2 6 0 1.542336 -1.313656 0.017455 3 6 0 1.588134 1.366043 -0.040024 4 6 0 2.745524 0.784794 -0.672312 5 1 0 3.644368 -1.102172 -0.154683 6 1 0 2.746961 -1.170776 -1.732373 7 1 0 3.678270 1.030728 -0.093080 8 1 0 2.881603 1.151933 -1.721299 9 6 0 1.173048 -0.733753 1.283095 10 1 0 0.179294 -1.100588 1.643426 11 1 0 1.940336 -0.975889 2.069606 12 6 0 1.159241 0.853195 1.236369 13 1 0 0.142226 1.225825 1.518499 14 1 0 1.875779 1.153713 2.049966 15 1 0 1.029239 2.157473 -0.551544 16 1 0 0.947794 -2.113401 -0.437750 17 6 0 -0.665109 -0.641004 -1.313020 18 1 0 -1.076246 -1.308389 -0.556168 19 6 0 -0.650317 0.717608 -1.350094 20 1 0 -1.045913 1.434451 -0.631135 21 6 0 -0.081688 1.133448 -2.665444 22 6 0 -0.102533 -1.139613 -2.602127 23 8 0 0.234523 -0.027529 -3.400886 24 8 0 0.152690 2.202482 -3.201612 25 8 0 0.115629 -2.240845 -3.076467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441772 0.000000 3 C 2.512846 2.680706 0.000000 4 C 1.583328 2.515339 1.441246 0.000000 5 H 1.125136 2.119644 3.214549 2.153253 0.000000 6 H 1.120332 2.129186 3.262265 2.224406 1.816356 7 H 2.156432 3.173415 2.117526 1.125170 2.134059 8 H 2.219443 3.300914 2.132039 1.119679 2.849050 9 C 2.482946 1.440314 2.516363 2.932965 2.882770 10 H 3.436392 2.132384 3.301984 3.937365 3.903836 11 H 2.854327 2.117502 3.171630 3.356554 2.804841 12 C 2.957656 2.515503 1.440883 2.482748 3.454612 13 H 3.928815 3.265334 2.130565 3.430936 4.525937 14 H 3.452213 3.214062 2.120349 2.881554 3.616269 15 H 3.394959 3.554682 1.095618 2.201015 4.197819 16 H 2.200694 1.095575 3.560161 3.418536 2.893825 17 C 3.423887 2.663726 3.275036 3.751776 4.486202 18 H 3.808157 2.680680 3.810238 4.358995 4.742142 19 C 3.734171 3.286937 2.673465 3.463472 4.815072 20 H 4.357010 3.830378 2.700425 3.846914 5.353522 21 C 3.923737 3.977905 3.120134 3.476674 5.018507 22 C 3.413437 3.098079 3.962453 3.941948 4.475561 23 O 3.750781 3.879376 3.881970 3.796065 4.829051 24 O 4.673344 4.965555 3.571521 3.889728 5.691777 25 O 3.807238 3.530939 4.939423 4.674484 4.720740 6 7 8 9 10 6 H 0.000000 7 H 2.898488 0.000000 8 H 2.326634 1.816718 0.000000 9 C 3.429466 3.359075 3.937176 0.000000 10 H 4.241917 4.449808 4.868028 1.118907 0.000000 11 H 3.891487 3.424053 4.447986 1.125150 1.816164 12 C 3.928198 2.853850 3.435634 1.587695 2.223343 13 H 4.805882 3.890868 4.243340 2.226646 2.330059 14 H 4.524190 2.802988 3.903092 2.155099 2.850475 15 H 3.927106 2.914980 2.410537 3.427210 4.019360 16 H 2.408650 4.178497 4.006186 2.217087 2.438786 17 C 3.478324 4.811224 3.995057 3.182331 3.108826 18 H 4.002413 5.318961 4.803675 2.961826 2.541215 19 C 3.905589 4.518273 3.577833 3.516360 3.599340 20 H 4.731366 4.771834 4.085787 3.645432 3.619556 21 C 3.765810 4.556851 3.110120 4.544421 4.860596 22 C 2.979440 5.029927 3.864209 4.109352 4.255075 23 O 3.225414 4.890897 3.349504 4.829001 5.157478 24 O 4.501975 4.844139 3.277491 5.456666 5.863904 25 O 3.142538 5.682974 4.582362 4.732360 4.856091 11 12 13 14 15 11 H 0.000000 12 C 2.156373 0.000000 13 H 2.895594 1.119272 0.000000 14 H 2.130671 1.125023 1.814624 0.000000 15 H 4.185509 2.216907 2.437178 2.914107 0.000000 16 H 2.926758 3.412928 3.953009 4.209979 4.273165 17 C 4.282832 3.472789 3.486307 4.581134 3.358888 18 H 4.013106 3.589295 3.494447 4.644172 4.055279 19 C 4.612350 3.159537 3.019145 4.258140 2.351978 20 H 4.692700 2.947565 2.464980 3.975349 2.198943 21 C 5.564045 4.103973 4.190949 5.105603 2.598337 22 C 5.101491 4.505264 4.757600 5.551128 4.044325 23 O 5.808225 4.809876 5.077377 5.813848 3.677574 24 O 6.409639 4.746514 4.820105 5.625657 2.791634 25 O 5.604618 5.409507 5.756059 6.395425 5.153166 16 17 18 19 20 16 H 0.000000 17 C 2.352765 0.000000 18 H 2.181468 1.089616 0.000000 19 C 3.376527 1.359198 2.217296 0.000000 20 H 4.074251 2.217542 2.744033 1.089616 0.000000 21 C 4.069949 2.306104 3.376502 1.492115 2.271287 22 C 2.595375 1.492280 2.272125 2.305845 3.376474 23 O 3.693208 2.354756 3.383954 2.354552 3.383551 24 O 5.186325 3.510127 4.564524 2.505552 2.938345 25 O 2.769759 2.505751 2.939719 3.509912 4.564716 21 22 23 24 25 21 C 0.000000 22 C 2.274038 0.000000 23 O 1.410224 1.410090 0.000000 24 O 1.218705 3.405014 2.240392 0.000000 25 O 3.404957 1.218731 2.240124 4.445244 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.338006 0.796384 1.446584 2 6 0 1.425539 1.333471 0.111451 3 6 0 1.411370 -1.347075 0.137158 4 6 0 1.374663 -0.786420 1.464377 5 1 0 2.234657 1.096823 2.056244 6 1 0 0.420849 1.155765 1.980262 7 1 0 2.317691 -1.035396 2.025373 8 1 0 0.506131 -1.167967 2.059150 9 6 0 2.385803 0.773341 -0.804329 10 1 0 2.249781 1.155484 -1.847122 11 1 0 3.434622 1.016746 -0.477687 12 6 0 2.347419 -0.813816 -0.819706 13 1 0 2.135633 -1.171748 -1.858840 14 1 0 3.400369 -1.112100 -0.558938 15 1 0 0.705670 -2.138586 -0.138297 16 1 0 0.744117 2.134004 -0.196925 17 6 0 -0.762862 0.668689 -1.253980 18 1 0 -0.281683 1.349849 -1.955230 19 6 0 -0.780953 -0.690358 -1.244817 20 1 0 -0.318098 -1.393877 -1.936256 21 6 0 -1.688349 -1.128638 -0.144384 22 6 0 -1.655150 1.145124 -0.156834 23 8 0 -2.204809 0.019622 0.490834 24 8 0 -2.051663 -2.206724 0.292623 25 8 0 -1.983861 2.237950 0.270936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1495559 0.7186789 0.5901291 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.2145262743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000267 0.000150 -0.000246 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.698307589880E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020296 0.000018683 0.000016993 2 6 0.000049140 0.000054966 -0.000033442 3 6 -0.000046658 -0.000024873 -0.000038364 4 6 0.000000958 0.000042112 -0.000025286 5 1 0.000011719 -0.000033761 -0.000039142 6 1 0.000037260 0.000052304 0.000048224 7 1 -0.000010969 0.000003871 0.000017242 8 1 0.000018484 0.000015765 0.000004985 9 6 -0.000002081 0.000037641 -0.000013968 10 1 -0.000013011 0.000006924 -0.000031385 11 1 -0.000025373 -0.000008680 0.000021360 12 6 0.000026606 -0.000036923 -0.000004467 13 1 0.000022034 0.000027566 0.000040823 14 1 0.000042527 -0.000029717 -0.000025407 15 1 -0.000066518 -0.000004265 0.000078375 16 1 -0.000046862 -0.000030322 0.000115643 17 6 0.000059292 -0.000091360 0.000018497 18 1 -0.000058693 -0.000025082 -0.000049765 19 6 -0.000005520 0.000014530 -0.000034058 20 1 0.000049026 0.000048994 -0.000019316 21 6 0.000067045 -0.000037830 0.000014356 22 6 -0.000040861 0.000046887 -0.000018866 23 8 -0.000047827 0.000020859 -0.000030448 24 8 -0.000002025 -0.000010389 0.000009360 25 8 -0.000037990 -0.000057900 -0.000021943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115643 RMS 0.000038090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092518 RMS 0.000027154 Search for a saddle point. Step number 115 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 89 90 106 107 108 109 110 111 112 113 114 115 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00507 0.00041 0.00181 0.00296 0.00526 Eigenvalues --- 0.00842 0.01050 0.01466 0.01915 0.02093 Eigenvalues --- 0.02252 0.02603 0.03071 0.03089 0.03385 Eigenvalues --- 0.03667 0.03727 0.03843 0.04034 0.04468 Eigenvalues --- 0.04534 0.04854 0.05022 0.05394 0.05612 Eigenvalues --- 0.06080 0.06380 0.06549 0.06834 0.06997 Eigenvalues --- 0.07531 0.07709 0.08455 0.09223 0.09899 Eigenvalues --- 0.10946 0.12493 0.12969 0.14540 0.16413 Eigenvalues --- 0.16972 0.18448 0.21764 0.26251 0.28760 Eigenvalues --- 0.30632 0.31606 0.31719 0.31963 0.32997 Eigenvalues --- 0.33583 0.33813 0.34869 0.35206 0.35374 Eigenvalues --- 0.35811 0.36271 0.37760 0.38661 0.39242 Eigenvalues --- 0.40956 0.46503 0.46564 0.47756 0.51156 Eigenvalues --- 0.59485 0.70669 1.18687 1.19845 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D40 D51 1 0.55433 0.34131 0.25393 0.23766 -0.22713 D42 D49 D50 A18 D78 1 0.22045 -0.21873 -0.18787 -0.18741 -0.11111 RFO step: Lambda0=9.723296449D-08 Lambda=-6.66343116D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00190524 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72455 0.00006 0.00000 -0.00004 -0.00004 2.72451 R2 2.99206 0.00000 0.00000 0.00004 0.00004 2.99209 R3 2.12620 0.00000 0.00000 0.00001 0.00001 2.12621 R4 2.11712 -0.00006 0.00000 -0.00009 -0.00009 2.11703 R5 2.72180 -0.00002 0.00000 -0.00011 -0.00011 2.72169 R6 2.07034 0.00000 0.00000 0.00001 0.00001 2.07035 R7 5.03371 0.00008 0.00000 0.00063 0.00063 5.03435 R8 2.72356 -0.00003 0.00000 -0.00010 -0.00010 2.72346 R9 2.72287 -0.00002 0.00000 -0.00011 -0.00011 2.72277 R10 2.07042 -0.00001 0.00000 0.00000 0.00000 2.07041 R11 5.05212 -0.00001 0.00000 0.00174 0.00174 5.05386 R12 2.12626 0.00000 0.00000 0.00001 0.00001 2.12627 R13 2.11589 0.00000 0.00000 -0.00006 -0.00006 2.11583 R14 2.11443 0.00000 0.00000 -0.00001 -0.00001 2.11442 R15 2.12623 0.00000 0.00000 -0.00003 -0.00003 2.12620 R16 3.00031 -0.00005 0.00000 0.00028 0.00028 3.00059 R17 2.11512 0.00000 0.00000 -0.00002 -0.00002 2.11509 R18 2.12599 0.00000 0.00000 -0.00003 -0.00003 2.12596 R19 2.05907 0.00000 0.00000 0.00002 0.00002 2.05909 R20 2.56851 0.00006 0.00000 -0.00003 -0.00003 2.56848 R21 2.82000 0.00000 0.00000 0.00004 0.00004 2.82004 R22 2.05908 0.00000 0.00000 0.00001 0.00001 2.05909 R23 2.81969 0.00000 0.00000 0.00002 0.00002 2.81971 R24 2.66494 0.00000 0.00000 0.00001 0.00001 2.66494 R25 2.30302 -0.00001 0.00000 -0.00002 -0.00002 2.30300 R26 2.66468 0.00002 0.00000 -0.00002 -0.00002 2.66467 R27 2.30307 0.00005 0.00000 -0.00002 -0.00002 2.30305 A1 1.96210 -0.00001 0.00000 0.00000 0.00000 1.96210 A2 1.93256 0.00000 0.00000 -0.00007 -0.00007 1.93249 A3 1.95124 0.00004 0.00000 0.00013 0.00013 1.95136 A4 1.81563 0.00002 0.00000 -0.00005 -0.00005 1.81558 A5 1.91163 -0.00003 0.00000 -0.00007 -0.00007 1.91157 A6 1.88455 -0.00002 0.00000 0.00005 0.00005 1.88460 A7 2.07647 -0.00003 0.00000 0.00017 0.00017 2.07664 A8 2.08874 0.00006 0.00000 -0.00025 -0.00025 2.08849 A9 1.90905 0.00002 0.00000 0.00245 0.00245 1.91150 A10 2.11750 -0.00003 0.00000 0.00008 0.00008 2.11758 A11 1.69588 0.00001 0.00000 -0.00195 -0.00195 1.69393 A12 1.07820 -0.00002 0.00000 -0.00049 -0.00049 1.07771 A13 2.07615 -0.00001 0.00000 0.00011 0.00011 2.07626 A14 2.08996 0.00003 0.00000 -0.00031 -0.00031 2.08964 A15 1.93862 0.00001 0.00000 0.00134 0.00134 1.93996 A16 2.11630 -0.00002 0.00000 0.00017 0.00017 2.11646 A17 1.66949 0.00001 0.00000 -0.00160 -0.00160 1.66789 A18 1.06935 -0.00001 0.00000 -0.00036 -0.00036 1.06899 A19 1.95964 0.00000 0.00000 -0.00016 -0.00016 1.95948 A20 1.81957 0.00001 0.00000 -0.00006 -0.00006 1.81951 A21 1.90568 0.00000 0.00000 0.00017 0.00017 1.90585 A22 1.93020 -0.00002 0.00000 0.00006 0.00006 1.93026 A23 1.95667 0.00001 0.00000 0.00003 0.00003 1.95670 A24 1.88586 0.00000 0.00000 -0.00005 -0.00005 1.88581 A25 1.95919 -0.00001 0.00000 0.00003 0.00003 1.95922 A26 1.93132 0.00000 0.00000 0.00017 0.00017 1.93148 A27 1.95930 0.00001 0.00000 -0.00010 -0.00010 1.95920 A28 1.88599 0.00000 0.00000 0.00005 0.00005 1.88603 A29 1.90652 0.00000 0.00000 -0.00004 -0.00004 1.90648 A30 1.81482 -0.00001 0.00000 -0.00011 -0.00011 1.81471 A31 1.95977 0.00001 0.00000 -0.00014 -0.00014 1.95963 A32 1.95547 0.00000 0.00000 0.00011 0.00011 1.95558 A33 1.93474 -0.00001 0.00000 0.00011 0.00011 1.93486 A34 1.91054 0.00000 0.00000 -0.00013 -0.00013 1.91042 A35 1.81334 0.00000 0.00000 -0.00006 -0.00006 1.81328 A36 1.88336 0.00000 0.00000 0.00010 0.00010 1.88346 A37 1.38073 0.00003 0.00000 -0.00005 -0.00005 1.38069 A38 1.83073 -0.00007 0.00000 -0.00077 -0.00077 1.82997 A39 1.60549 0.00008 0.00000 0.00074 0.00074 1.60623 A40 2.25917 0.00000 0.00000 -0.00013 -0.00013 2.25904 A41 2.13842 -0.00001 0.00000 0.00012 0.00012 2.13854 A42 1.88212 0.00000 0.00000 0.00003 0.00003 1.88214 A43 1.81129 0.00005 0.00000 0.00055 0.00055 1.81185 A44 1.39091 -0.00007 0.00000 -0.00149 -0.00149 1.38943 A45 1.61611 0.00003 0.00000 0.00080 0.00080 1.61691 A46 2.25965 0.00002 0.00000 -0.00008 -0.00008 2.25957 A47 1.88259 -0.00002 0.00000 -0.00001 -0.00001 1.88258 A48 2.13728 0.00000 0.00000 0.00013 0.00013 2.13741 A49 1.89203 0.00002 0.00000 -0.00001 -0.00001 1.89202 A50 2.35404 -0.00001 0.00000 0.00002 0.00002 2.35406 A51 2.03711 0.00000 0.00000 0.00000 0.00000 2.03710 A52 1.89224 0.00000 0.00000 -0.00004 -0.00004 1.89221 A53 2.35409 -0.00002 0.00000 -0.00004 -0.00004 2.35405 A54 2.03685 0.00002 0.00000 0.00007 0.00007 2.03693 A55 1.87576 0.00000 0.00000 0.00003 0.00003 1.87579 D1 -0.76784 -0.00001 0.00000 -0.00035 -0.00035 -0.76819 D2 2.34093 0.00000 0.00000 -0.00045 -0.00045 2.34048 D3 1.15620 0.00000 0.00000 -0.00100 -0.00100 1.15521 D4 1.25465 0.00001 0.00000 -0.00047 -0.00047 1.25419 D5 -1.91976 0.00002 0.00000 -0.00056 -0.00056 -1.92032 D6 -3.10449 0.00002 0.00000 -0.00111 -0.00111 -3.10560 D7 -2.92634 0.00000 0.00000 -0.00036 -0.00036 -2.92670 D8 0.18243 0.00002 0.00000 -0.00046 -0.00046 0.18197 D9 -1.00230 0.00002 0.00000 -0.00101 -0.00101 -1.00331 D10 -0.05728 0.00001 0.00000 0.00055 0.00055 -0.05672 D11 2.03279 -0.00001 0.00000 0.00051 0.00051 2.03330 D12 -2.23852 -0.00001 0.00000 0.00050 0.00050 -2.23802 D13 -2.14903 0.00000 0.00000 0.00067 0.00067 -2.14837 D14 -0.05897 -0.00002 0.00000 0.00063 0.00063 -0.05835 D15 1.95291 -0.00001 0.00000 0.00062 0.00062 1.95353 D16 2.12312 0.00003 0.00000 0.00066 0.00066 2.12379 D17 -2.07000 0.00001 0.00000 0.00062 0.00062 -2.06938 D18 -0.05812 0.00001 0.00000 0.00061 0.00061 -0.05750 D19 2.98238 0.00001 0.00000 -0.00059 -0.00059 2.98179 D20 -1.19225 0.00000 0.00000 -0.00039 -0.00039 -1.19264 D21 0.82670 0.00000 0.00000 -0.00048 -0.00048 0.82622 D22 -0.12583 -0.00001 0.00000 -0.00049 -0.00049 -0.12632 D23 1.98273 -0.00001 0.00000 -0.00029 -0.00029 1.98244 D24 -2.28151 -0.00002 0.00000 -0.00038 -0.00038 -2.28189 D25 0.94267 -0.00002 0.00000 -0.00230 -0.00230 0.94036 D26 3.05122 -0.00002 0.00000 -0.00211 -0.00211 3.04912 D27 -1.21301 -0.00002 0.00000 -0.00220 -0.00219 -1.21521 D28 3.01010 0.00000 0.00000 0.00170 0.00170 3.01180 D29 -1.03577 0.00001 0.00000 0.00158 0.00158 -1.03418 D30 0.86751 0.00003 0.00000 0.00173 0.00173 0.86924 D31 -1.10576 -0.00001 0.00000 0.00185 0.00185 -1.10392 D32 1.13156 0.00000 0.00000 0.00173 0.00173 1.13328 D33 3.03483 0.00001 0.00000 0.00187 0.00187 3.03670 D34 1.02031 -0.00006 0.00000 0.00311 0.00311 1.02342 D35 -3.02556 -0.00005 0.00000 0.00299 0.00299 -3.02256 D36 -1.12228 -0.00003 0.00000 0.00314 0.00314 -1.11914 D37 0.83084 0.00002 0.00000 0.00000 0.00000 0.83084 D38 -1.19352 0.00002 0.00000 0.00013 0.00013 -1.19339 D39 2.98377 0.00003 0.00000 0.00012 0.00012 2.98389 D40 -2.26881 -0.00001 0.00000 0.00090 0.00090 -2.26791 D41 1.99001 -0.00001 0.00000 0.00102 0.00102 1.99104 D42 -0.11588 0.00000 0.00000 0.00102 0.00102 -0.11487 D43 -1.08038 0.00000 0.00000 0.00103 0.00103 -1.07935 D44 -3.10474 0.00000 0.00000 0.00116 0.00116 -3.10358 D45 1.07255 0.00001 0.00000 0.00115 0.00115 1.07370 D46 -0.77084 -0.00004 0.00000 -0.00080 -0.00080 -0.77164 D47 -2.92937 -0.00004 0.00000 -0.00061 -0.00061 -2.92998 D48 1.24875 -0.00004 0.00000 -0.00090 -0.00090 1.24786 D49 2.32816 -0.00001 0.00000 -0.00172 -0.00172 2.32644 D50 0.16963 -0.00001 0.00000 -0.00153 -0.00153 0.16810 D51 -1.93544 -0.00001 0.00000 -0.00182 -0.00182 -1.93725 D52 1.28669 -0.00002 0.00000 -0.00022 -0.00022 1.28648 D53 -0.87184 -0.00002 0.00000 -0.00003 -0.00003 -0.87186 D54 -2.97690 -0.00002 0.00000 -0.00031 -0.00031 -2.97721 D55 1.02806 0.00002 0.00000 -0.00005 -0.00005 1.02801 D56 -3.01479 0.00003 0.00000 -0.00041 -0.00041 -3.01520 D57 -0.87618 0.00002 0.00000 -0.00034 -0.00034 -0.87652 D58 -1.13653 0.00002 0.00000 0.00016 0.00016 -1.13637 D59 1.10380 0.00002 0.00000 -0.00020 -0.00019 1.10361 D60 -3.04078 0.00002 0.00000 -0.00012 -0.00012 -3.04090 D61 3.00506 0.00005 0.00000 -0.00106 -0.00106 3.00400 D62 -1.03779 0.00005 0.00000 -0.00142 -0.00142 -1.03921 D63 1.10082 0.00005 0.00000 -0.00134 -0.00134 1.09947 D64 -0.05427 0.00001 0.00000 0.00094 0.00094 -0.05333 D65 2.12914 0.00002 0.00000 0.00089 0.00089 2.13003 D66 -2.14603 0.00002 0.00000 0.00092 0.00092 -2.14511 D67 -2.23915 0.00001 0.00000 0.00101 0.00101 -2.23814 D68 -0.05574 0.00002 0.00000 0.00095 0.00095 -0.05479 D69 1.95228 0.00002 0.00000 0.00098 0.00098 1.95327 D70 2.03403 0.00001 0.00000 0.00103 0.00103 2.03505 D71 -2.06575 0.00002 0.00000 0.00097 0.00097 -2.06478 D72 -0.05773 0.00002 0.00000 0.00100 0.00100 -0.05672 D73 -0.00192 -0.00001 0.00000 -0.00075 -0.00075 -0.00267 D74 -1.53601 0.00004 0.00000 0.00077 0.00077 -1.53525 D75 1.69728 0.00004 0.00000 0.00031 0.00031 1.69759 D76 1.53452 -0.00002 0.00000 -0.00147 -0.00147 1.53305 D77 0.00042 0.00002 0.00000 0.00005 0.00005 0.00047 D78 -3.04947 0.00003 0.00000 -0.00040 -0.00040 -3.04988 D79 -1.69632 -0.00007 0.00000 -0.00130 -0.00130 -1.69762 D80 3.05278 -0.00003 0.00000 0.00022 0.00022 3.05299 D81 0.00288 -0.00003 0.00000 -0.00024 -0.00024 0.00265 D82 -1.86289 0.00006 0.00000 0.00068 0.00068 -1.86221 D83 1.27476 0.00007 0.00000 0.00089 0.00089 1.27565 D84 3.05296 -0.00003 0.00000 0.00026 0.00026 3.05323 D85 -0.09258 -0.00002 0.00000 0.00048 0.00048 -0.09209 D86 -0.00691 0.00002 0.00000 0.00013 0.00013 -0.00679 D87 3.13074 0.00003 0.00000 0.00034 0.00034 3.13108 D88 1.84119 0.00009 0.00000 0.00113 0.00113 1.84232 D89 -1.29883 0.00005 0.00000 0.00127 0.00127 -1.29756 D90 0.00206 0.00003 0.00000 0.00027 0.00027 0.00233 D91 -3.13796 -0.00002 0.00000 0.00041 0.00041 -3.13755 D92 -3.05566 0.00003 0.00000 -0.00013 -0.00013 -3.05579 D93 0.08751 -0.00001 0.00000 0.00000 0.00000 0.08751 D94 -0.00636 -0.00002 0.00000 -0.00019 -0.00019 -0.00654 D95 3.13399 0.00002 0.00000 -0.00030 -0.00030 3.13369 D96 0.00808 0.00000 0.00000 0.00005 0.00005 0.00813 D97 -3.13038 0.00000 0.00000 -0.00012 -0.00012 -3.13050 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.009288 0.001800 NO RMS Displacement 0.001905 0.001200 NO Predicted change in Energy=-2.846673D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.697816 -0.797002 -0.676371 2 6 0 1.543478 -1.313105 0.016290 3 6 0 1.589434 1.366366 -0.040049 4 6 0 2.747622 0.785554 -0.671150 5 1 0 3.645719 -1.101373 -0.152171 6 1 0 2.751118 -1.169800 -1.731460 7 1 0 3.679687 1.031416 -0.090783 8 1 0 2.884893 1.153038 -1.719827 9 6 0 1.172114 -0.733886 1.281567 10 1 0 0.177493 -1.100419 1.639794 11 1 0 1.937778 -0.976685 2.069435 12 6 0 1.159121 0.853244 1.235693 13 1 0 0.141983 1.226077 1.517062 14 1 0 1.875048 1.152899 2.050124 15 1 0 1.030656 2.157182 -0.552640 16 1 0 0.949682 -2.112546 -0.440436 17 6 0 -0.665851 -0.641288 -1.312149 18 1 0 -1.076017 -1.308240 -0.554375 19 6 0 -0.650348 0.717295 -1.349412 20 1 0 -1.044197 1.434385 -0.629729 21 6 0 -0.083382 1.132648 -2.665644 22 6 0 -0.105723 -1.140415 -2.602145 23 8 0 0.230770 -0.028616 -3.401522 24 8 0 0.151154 2.201460 -3.202160 25 8 0 0.110714 -2.241855 -3.076766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441748 0.000000 3 C 2.512684 2.680458 0.000000 4 C 1.583348 2.515335 1.441191 0.000000 5 H 1.125143 2.119582 3.214128 2.153233 0.000000 6 H 1.120282 2.129216 3.262288 2.224338 1.816355 7 H 2.156408 3.173584 2.117528 1.125175 2.133943 8 H 2.219562 3.300812 2.131990 1.119648 2.849346 9 C 2.482996 1.440254 2.516323 2.933262 2.882598 10 H 3.436380 2.132349 3.301587 3.937375 3.903810 11 H 2.854714 2.117558 3.171932 3.357401 2.805021 12 C 2.957513 2.515501 1.440826 2.482734 3.453964 13 H 3.928903 3.265571 2.130584 3.430989 4.525431 14 H 3.451498 3.213658 2.120369 2.881260 3.614848 15 H 3.394398 3.553810 1.095615 2.200769 4.197274 16 H 2.200521 1.095581 3.559834 3.418303 2.893818 17 C 3.426764 2.664061 3.276465 3.754804 4.488525 18 H 3.810258 2.680940 3.810864 4.360944 4.743349 19 C 3.735811 3.286417 2.674388 3.465675 4.816340 20 H 4.357055 3.829114 2.699697 3.847154 5.352892 21 C 3.926298 3.977581 3.121969 3.480383 5.021413 22 C 3.418534 3.099337 3.965079 3.947110 4.480761 23 O 3.755420 3.880020 3.884771 3.801624 4.834352 24 O 4.675027 4.964792 3.572812 3.892615 5.694131 25 O 3.813475 3.533042 4.942421 4.680329 4.727601 6 7 8 9 10 6 H 0.000000 7 H 2.898174 0.000000 8 H 2.326716 1.816665 0.000000 9 C 3.429520 3.359696 3.937317 0.000000 10 H 4.241899 4.450279 4.867765 1.118903 0.000000 11 H 3.891736 3.425385 4.448736 1.125134 1.816178 12 C 3.928251 2.853864 3.435588 1.587846 2.223441 13 H 4.806319 3.890811 4.243388 2.226675 2.330002 14 H 4.523583 2.802671 3.902861 2.155169 2.850878 15 H 3.926630 2.915138 2.410151 3.426748 4.018286 16 H 2.408461 4.178478 4.005736 2.217087 2.438859 17 C 3.482933 4.813873 3.999199 3.180260 3.104191 18 H 4.006453 5.320304 4.806765 2.958828 2.535519 19 C 3.908588 4.520179 3.581202 3.514164 3.595102 20 H 4.732865 4.771575 4.087202 3.642320 3.615038 21 C 3.769397 4.560794 3.115388 4.543203 4.857102 22 C 2.986721 5.035188 3.870685 4.108693 4.251572 23 O 3.231650 4.896906 3.356899 4.828547 5.154267 24 O 4.504239 4.847702 3.281742 5.455496 5.860685 25 O 3.151331 5.689285 4.589407 4.732400 4.853171 11 12 13 14 15 11 H 0.000000 12 C 2.156403 0.000000 13 H 2.895196 1.119260 0.000000 14 H 2.130596 1.125008 1.814670 0.000000 15 H 4.185603 2.216955 2.437285 2.914784 0.000000 16 H 2.926767 3.413090 3.953553 4.209789 4.271970 17 C 4.280944 3.472124 3.484836 4.580410 3.359528 18 H 4.009647 3.587785 3.492440 4.642134 4.055518 19 C 4.610475 3.158390 3.017170 4.257255 2.352424 20 H 4.689449 2.944849 2.461530 3.972763 2.198498 21 C 5.563753 4.103938 4.189814 5.106303 2.599142 22 C 5.101604 4.505941 4.757048 5.552149 4.045489 23 O 5.808966 4.810746 5.076870 5.815503 3.678813 24 O 6.409552 4.746391 4.818974 5.626525 2.792032 25 O 5.605551 5.410739 5.755935 6.397049 5.154516 16 17 18 19 20 16 H 0.000000 17 C 2.352537 0.000000 18 H 2.182510 1.089626 0.000000 19 C 3.375549 1.359182 2.217221 0.000000 20 H 4.073341 2.217491 2.743845 1.089623 0.000000 21 C 4.068175 2.306093 3.376495 1.492125 2.271378 22 C 2.594592 1.492300 2.272224 2.305871 3.376500 23 O 3.691562 2.354735 3.383989 2.354551 3.383600 24 O 5.184151 3.510108 4.564506 2.505560 2.938481 25 O 2.769625 2.505741 2.939800 3.509920 4.564707 21 22 23 24 25 21 C 0.000000 22 C 2.274059 0.000000 23 O 1.410228 1.410081 0.000000 24 O 1.218695 3.405016 2.240385 0.000000 25 O 3.404991 1.218721 2.240158 4.445269 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.341321 0.795027 1.447977 2 6 0 1.424287 1.333948 0.113316 3 6 0 1.413902 -1.346398 0.135496 4 6 0 1.379788 -0.787777 1.463581 5 1 0 2.239536 1.095610 2.055272 6 1 0 0.425438 1.152604 1.984941 7 1 0 2.324488 -1.036380 2.021933 8 1 0 0.513234 -1.171245 2.059943 9 6 0 2.382637 0.776559 -0.806039 10 1 0 2.242612 1.159476 -1.848014 11 1 0 3.432094 1.021323 -0.482528 12 6 0 2.346942 -0.810796 -0.822912 13 1 0 2.133428 -1.167924 -1.861957 14 1 0 3.400983 -1.107457 -0.564777 15 1 0 0.707729 -2.137689 -0.139372 16 1 0 0.740662 2.133831 -0.191871 17 6 0 -0.764287 0.669484 -1.252646 18 1 0 -0.283431 1.351518 -1.953282 19 6 0 -0.780856 -0.689572 -1.244347 20 1 0 -0.316756 -1.392071 -1.936002 21 6 0 -1.687932 -1.129560 -0.144319 22 6 0 -1.657536 1.144268 -0.155538 23 8 0 -2.206040 0.017738 0.491301 24 8 0 -2.049845 -2.208308 0.292188 25 8 0 -1.987818 2.236484 0.272549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1493226 0.7181355 0.5898308 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.1606463065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000492 -0.000415 -0.000452 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.698355270146E-02 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015351 0.000004761 0.000039765 2 6 0.000093085 -0.000013434 -0.000022913 3 6 -0.000042651 0.000008927 -0.000028482 4 6 0.000018881 0.000056646 0.000001359 5 1 0.000012894 -0.000030774 -0.000042496 6 1 0.000043635 0.000041803 0.000036513 7 1 -0.000010969 0.000002344 0.000015670 8 1 0.000021491 0.000007285 -0.000008968 9 6 0.000009921 0.000048140 -0.000012186 10 1 -0.000010820 0.000000557 -0.000025872 11 1 -0.000022443 -0.000003719 0.000021200 12 6 0.000036024 -0.000032779 -0.000006191 13 1 0.000023924 0.000030987 0.000045116 14 1 0.000042517 -0.000030692 -0.000025650 15 1 -0.000088186 -0.000003529 0.000081645 16 1 -0.000068467 -0.000019278 0.000112035 17 6 0.000032526 -0.000033252 0.000009727 18 1 -0.000051140 -0.000037798 -0.000059900 19 6 -0.000032985 -0.000020851 -0.000054801 20 1 0.000044992 0.000054745 -0.000032884 21 6 0.000069409 -0.000042604 0.000023629 22 6 -0.000053869 0.000059100 -0.000015071 23 8 -0.000042358 0.000014970 -0.000034454 24 8 -0.000008178 -0.000004840 0.000006412 25 8 -0.000032584 -0.000056716 -0.000023204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112035 RMS 0.000039092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129608 RMS 0.000027871 Search for a saddle point. Step number 116 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 89 90 106 107 108 109 110 111 112 113 114 115 116 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00554 0.00030 0.00181 0.00322 0.00526 Eigenvalues --- 0.00830 0.01050 0.01468 0.01914 0.02095 Eigenvalues --- 0.02228 0.02600 0.03046 0.03088 0.03384 Eigenvalues --- 0.03667 0.03727 0.03842 0.04032 0.04468 Eigenvalues --- 0.04535 0.04851 0.05015 0.05389 0.05596 Eigenvalues --- 0.06075 0.06379 0.06547 0.06812 0.06980 Eigenvalues --- 0.07531 0.07699 0.08439 0.09202 0.09880 Eigenvalues --- 0.10905 0.12475 0.12966 0.14536 0.16358 Eigenvalues --- 0.16940 0.18429 0.21611 0.26213 0.28759 Eigenvalues --- 0.30442 0.31598 0.31713 0.31963 0.32985 Eigenvalues --- 0.33499 0.33740 0.34845 0.35189 0.35371 Eigenvalues --- 0.35794 0.36182 0.37760 0.38611 0.39204 Eigenvalues --- 0.40661 0.46410 0.46538 0.47745 0.50353 Eigenvalues --- 0.59448 0.70502 1.18672 1.19779 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D40 D51 1 0.54285 0.33892 0.25340 0.23548 -0.23427 D49 D42 D50 A18 D34 1 -0.22433 0.21906 -0.19488 -0.18384 0.12081 RFO step: Lambda0=7.457306952D-08 Lambda=-1.44869514D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00411887 RMS(Int)= 0.00000975 Iteration 2 RMS(Cart)= 0.00001210 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72451 0.00006 0.00000 -0.00003 -0.00003 2.72448 R2 2.99209 0.00002 0.00000 -0.00017 -0.00017 2.99192 R3 2.12621 0.00000 0.00000 0.00005 0.00005 2.12626 R4 2.11703 -0.00005 0.00000 -0.00001 -0.00001 2.11702 R5 2.72169 0.00000 0.00000 0.00019 0.00019 2.72188 R6 2.07035 0.00000 0.00000 0.00002 0.00002 2.07037 R7 5.03435 0.00013 0.00000 -0.00185 -0.00185 5.03250 R8 2.72346 0.00000 0.00000 0.00024 0.00024 2.72370 R9 2.72277 -0.00002 0.00000 0.00005 0.00005 2.72282 R10 2.07041 0.00000 0.00000 -0.00001 -0.00001 2.07041 R11 5.05386 0.00003 0.00000 -0.00288 -0.00287 5.05099 R12 2.12627 0.00000 0.00000 0.00002 0.00002 2.12629 R13 2.11583 0.00001 0.00000 0.00004 0.00004 2.11587 R14 2.11442 0.00000 0.00000 0.00007 0.00007 2.11449 R15 2.12620 0.00000 0.00000 -0.00001 -0.00001 2.12618 R16 3.00059 -0.00003 0.00000 -0.00008 -0.00008 3.00051 R17 2.11509 0.00000 0.00000 -0.00006 -0.00006 2.11503 R18 2.12596 0.00000 0.00000 0.00004 0.00004 2.12599 R19 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 R20 2.56848 0.00004 0.00000 0.00014 0.00015 2.56863 R21 2.82004 0.00000 0.00000 -0.00004 -0.00004 2.82000 R22 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R23 2.81971 -0.00001 0.00000 -0.00007 -0.00007 2.81964 R24 2.66494 0.00000 0.00000 0.00001 0.00001 2.66495 R25 2.30300 -0.00001 0.00000 0.00001 0.00001 2.30301 R26 2.66467 0.00001 0.00000 -0.00001 -0.00001 2.66466 R27 2.30305 0.00005 0.00000 0.00001 0.00001 2.30306 A1 1.96210 -0.00001 0.00000 -0.00001 -0.00003 1.96207 A2 1.93249 0.00000 0.00000 -0.00045 -0.00045 1.93204 A3 1.95136 0.00004 0.00000 0.00041 0.00042 1.95178 A4 1.81558 0.00002 0.00000 0.00021 0.00021 1.81579 A5 1.91157 -0.00003 0.00000 -0.00021 -0.00021 1.91136 A6 1.88460 -0.00003 0.00000 0.00004 0.00004 1.88464 A7 2.07664 -0.00004 0.00000 0.00002 0.00003 2.07667 A8 2.08849 0.00007 0.00000 -0.00016 -0.00017 2.08832 A9 1.91150 0.00002 0.00000 0.00450 0.00450 1.91599 A10 2.11758 -0.00003 0.00000 0.00014 0.00014 2.11772 A11 1.69393 0.00002 0.00000 -0.00494 -0.00494 1.68898 A12 1.07771 -0.00002 0.00000 0.00101 0.00102 1.07873 A13 2.07626 -0.00003 0.00000 -0.00030 -0.00030 2.07596 A14 2.08964 0.00004 0.00000 -0.00008 -0.00008 2.08956 A15 1.93996 0.00001 0.00000 0.00065 0.00065 1.94061 A16 2.11646 -0.00001 0.00000 0.00044 0.00044 2.11690 A17 1.66789 0.00002 0.00000 -0.00007 -0.00007 1.66782 A18 1.06899 -0.00001 0.00000 0.00080 0.00080 1.06979 A19 1.95948 0.00000 0.00000 0.00028 0.00027 1.95975 A20 1.81951 0.00001 0.00000 -0.00013 -0.00013 1.81938 A21 1.90585 -0.00001 0.00000 0.00023 0.00023 1.90608 A22 1.93026 -0.00002 0.00000 0.00003 0.00003 1.93029 A23 1.95670 0.00001 0.00000 -0.00010 -0.00010 1.95661 A24 1.88581 0.00000 0.00000 -0.00032 -0.00032 1.88549 A25 1.95922 -0.00001 0.00000 -0.00036 -0.00035 1.95886 A26 1.93148 0.00000 0.00000 0.00022 0.00023 1.93171 A27 1.95920 0.00002 0.00000 0.00014 0.00012 1.95933 A28 1.88603 0.00000 0.00000 -0.00025 -0.00025 1.88578 A29 1.90648 -0.00001 0.00000 0.00031 0.00032 1.90679 A30 1.81471 0.00000 0.00000 -0.00006 -0.00005 1.81465 A31 1.95963 0.00001 0.00000 0.00008 0.00007 1.95970 A32 1.95558 0.00000 0.00000 0.00033 0.00033 1.95592 A33 1.93486 -0.00001 0.00000 -0.00044 -0.00044 1.93442 A34 1.91042 -0.00001 0.00000 -0.00031 -0.00030 1.91012 A35 1.81328 0.00000 0.00000 0.00017 0.00018 1.81346 A36 1.88346 0.00000 0.00000 0.00015 0.00014 1.88361 A37 1.38069 0.00002 0.00000 -0.00086 -0.00086 1.37983 A38 1.82997 -0.00006 0.00000 0.00042 0.00041 1.83038 A39 1.60623 0.00008 0.00000 0.00081 0.00081 1.60705 A40 2.25904 0.00001 0.00000 -0.00006 -0.00006 2.25898 A41 2.13854 -0.00001 0.00000 0.00011 0.00011 2.13865 A42 1.88214 0.00000 0.00000 -0.00007 -0.00007 1.88207 A43 1.81185 0.00005 0.00000 -0.00020 -0.00020 1.81164 A44 1.38943 -0.00006 0.00000 -0.00043 -0.00043 1.38900 A45 1.61691 0.00003 0.00000 0.00148 0.00148 1.61839 A46 2.25957 0.00002 0.00000 -0.00011 -0.00011 2.25945 A47 1.88258 -0.00001 0.00000 0.00004 0.00004 1.88262 A48 2.13741 -0.00001 0.00000 0.00001 0.00001 2.13742 A49 1.89202 0.00002 0.00000 -0.00002 -0.00002 1.89200 A50 2.35406 -0.00001 0.00000 -0.00002 -0.00002 2.35404 A51 2.03710 0.00000 0.00000 0.00004 0.00004 2.03714 A52 1.89221 0.00000 0.00000 0.00004 0.00004 1.89225 A53 2.35405 -0.00002 0.00000 0.00000 0.00000 2.35404 A54 2.03693 0.00002 0.00000 -0.00004 -0.00004 2.03689 A55 1.87579 -0.00001 0.00000 0.00001 0.00001 1.87581 D1 -0.76819 -0.00002 0.00000 -0.00430 -0.00430 -0.77250 D2 2.34048 -0.00001 0.00000 -0.00412 -0.00412 2.33637 D3 1.15521 -0.00001 0.00000 -0.00739 -0.00739 1.14782 D4 1.25419 0.00001 0.00000 -0.00435 -0.00435 1.24984 D5 -1.92032 0.00002 0.00000 -0.00416 -0.00416 -1.92448 D6 -3.10560 0.00002 0.00000 -0.00743 -0.00743 -3.11303 D7 -2.92670 0.00000 0.00000 -0.00433 -0.00433 -2.93103 D8 0.18197 0.00001 0.00000 -0.00415 -0.00414 0.17783 D9 -1.00331 0.00001 0.00000 -0.00742 -0.00742 -1.01072 D10 -0.05672 0.00001 0.00000 0.00761 0.00761 -0.04911 D11 2.03330 -0.00001 0.00000 0.00771 0.00771 2.04100 D12 -2.23802 -0.00001 0.00000 0.00737 0.00737 -2.23064 D13 -2.14837 0.00000 0.00000 0.00804 0.00804 -2.14033 D14 -0.05835 -0.00002 0.00000 0.00813 0.00813 -0.05021 D15 1.95353 -0.00002 0.00000 0.00780 0.00780 1.96133 D16 2.12379 0.00003 0.00000 0.00798 0.00798 2.13177 D17 -2.06938 0.00001 0.00000 0.00808 0.00808 -2.06130 D18 -0.05750 0.00001 0.00000 0.00775 0.00774 -0.04976 D19 2.98179 0.00001 0.00000 -0.00383 -0.00383 2.97796 D20 -1.19264 0.00001 0.00000 -0.00423 -0.00423 -1.19687 D21 0.82622 0.00001 0.00000 -0.00407 -0.00407 0.82215 D22 -0.12632 0.00000 0.00000 -0.00401 -0.00401 -0.13033 D23 1.98244 -0.00001 0.00000 -0.00441 -0.00441 1.97803 D24 -2.28189 0.00000 0.00000 -0.00426 -0.00426 -2.28614 D25 0.94036 -0.00001 0.00000 -0.00594 -0.00594 0.93443 D26 3.04912 -0.00001 0.00000 -0.00634 -0.00634 3.04278 D27 -1.21521 -0.00001 0.00000 -0.00618 -0.00618 -1.22139 D28 3.01180 0.00000 0.00000 0.00336 0.00336 3.01516 D29 -1.03418 0.00002 0.00000 0.00313 0.00313 -1.03105 D30 0.86924 0.00003 0.00000 0.00334 0.00335 0.87258 D31 -1.10392 -0.00003 0.00000 0.00261 0.00260 -1.10131 D32 1.13328 -0.00001 0.00000 0.00238 0.00237 1.13566 D33 3.03670 0.00000 0.00000 0.00259 0.00259 3.03929 D34 1.02342 -0.00007 0.00000 0.00533 0.00533 1.02875 D35 -3.02256 -0.00005 0.00000 0.00510 0.00510 -3.01747 D36 -1.11914 -0.00004 0.00000 0.00531 0.00531 -1.11383 D37 0.83084 0.00002 0.00000 -0.00370 -0.00371 0.82714 D38 -1.19339 0.00002 0.00000 -0.00372 -0.00372 -1.19711 D39 2.98389 0.00003 0.00000 -0.00327 -0.00327 2.98062 D40 -2.26791 0.00000 0.00000 -0.00512 -0.00512 -2.27304 D41 1.99104 0.00000 0.00000 -0.00514 -0.00514 1.98590 D42 -0.11487 0.00000 0.00000 -0.00469 -0.00469 -0.11955 D43 -1.07935 0.00000 0.00000 -0.00391 -0.00391 -1.08326 D44 -3.10358 0.00000 0.00000 -0.00393 -0.00393 -3.10751 D45 1.07370 0.00000 0.00000 -0.00347 -0.00347 1.07023 D46 -0.77164 -0.00004 0.00000 -0.00464 -0.00464 -0.77628 D47 -2.92998 -0.00004 0.00000 -0.00455 -0.00455 -2.93453 D48 1.24786 -0.00004 0.00000 -0.00466 -0.00466 1.24320 D49 2.32644 -0.00002 0.00000 -0.00322 -0.00322 2.32322 D50 0.16810 -0.00002 0.00000 -0.00313 -0.00313 0.16497 D51 -1.93725 -0.00001 0.00000 -0.00323 -0.00323 -1.94048 D52 1.28648 -0.00002 0.00000 -0.00402 -0.00402 1.28246 D53 -0.87186 -0.00002 0.00000 -0.00393 -0.00393 -0.87579 D54 -2.97721 -0.00002 0.00000 -0.00403 -0.00404 -2.98125 D55 1.02801 0.00001 0.00000 0.00046 0.00046 1.02847 D56 -3.01520 0.00002 0.00000 0.00028 0.00028 -3.01491 D57 -0.87652 0.00001 0.00000 0.00004 0.00004 -0.87648 D58 -1.13637 0.00003 0.00000 0.00060 0.00060 -1.13577 D59 1.10361 0.00003 0.00000 0.00041 0.00042 1.10402 D60 -3.04090 0.00002 0.00000 0.00017 0.00017 -3.04073 D61 3.00400 0.00005 0.00000 0.00024 0.00024 3.00423 D62 -1.03921 0.00006 0.00000 0.00005 0.00005 -1.03915 D63 1.09947 0.00005 0.00000 -0.00019 -0.00019 1.09928 D64 -0.05333 0.00001 0.00000 0.00809 0.00809 -0.04524 D65 2.13003 0.00002 0.00000 0.00835 0.00835 2.13837 D66 -2.14511 0.00002 0.00000 0.00847 0.00847 -2.13664 D67 -2.23814 0.00001 0.00000 0.00822 0.00822 -2.22992 D68 -0.05479 0.00002 0.00000 0.00848 0.00848 -0.04631 D69 1.95327 0.00002 0.00000 0.00860 0.00860 1.96187 D70 2.03505 0.00002 0.00000 0.00840 0.00840 2.04345 D71 -2.06478 0.00002 0.00000 0.00865 0.00865 -2.05612 D72 -0.05672 0.00002 0.00000 0.00877 0.00877 -0.04795 D73 -0.00267 -0.00001 0.00000 -0.00079 -0.00079 -0.00346 D74 -1.53525 0.00003 0.00000 -0.00004 -0.00004 -1.53529 D75 1.69759 0.00004 0.00000 0.00076 0.00076 1.69835 D76 1.53305 -0.00002 0.00000 -0.00159 -0.00159 1.53145 D77 0.00047 0.00002 0.00000 -0.00085 -0.00085 -0.00038 D78 -3.04988 0.00003 0.00000 -0.00004 -0.00004 -3.04992 D79 -1.69762 -0.00008 0.00000 -0.00180 -0.00180 -1.69942 D80 3.05299 -0.00003 0.00000 -0.00106 -0.00106 3.05194 D81 0.00265 -0.00003 0.00000 -0.00025 -0.00025 0.00240 D82 -1.86221 0.00005 0.00000 -0.00053 -0.00053 -1.86274 D83 1.27565 0.00006 0.00000 -0.00045 -0.00045 1.27520 D84 3.05323 -0.00003 0.00000 -0.00002 -0.00002 3.05320 D85 -0.09209 -0.00002 0.00000 0.00006 0.00006 -0.09204 D86 -0.00679 0.00002 0.00000 0.00018 0.00018 -0.00661 D87 3.13108 0.00003 0.00000 0.00026 0.00026 3.13133 D88 1.84232 0.00009 0.00000 0.00055 0.00055 1.84287 D89 -1.29756 0.00004 0.00000 0.00075 0.00075 -1.29681 D90 0.00233 0.00003 0.00000 0.00025 0.00025 0.00258 D91 -3.13755 -0.00002 0.00000 0.00045 0.00045 -3.13711 D92 -3.05579 0.00003 0.00000 0.00099 0.00099 -3.05480 D93 0.08751 -0.00001 0.00000 0.00119 0.00119 0.08870 D94 -0.00654 -0.00002 0.00000 -0.00013 -0.00013 -0.00667 D95 3.13369 0.00002 0.00000 -0.00029 -0.00029 3.13340 D96 0.00813 0.00000 0.00000 -0.00002 -0.00002 0.00811 D97 -3.13050 -0.00001 0.00000 -0.00008 -0.00008 -3.13059 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.021972 0.001800 NO RMS Displacement 0.004119 0.001200 NO Predicted change in Energy=-6.870324D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.702120 -0.796546 -0.673179 2 6 0 1.545088 -1.313262 0.014479 3 6 0 1.589731 1.366256 -0.040939 4 6 0 2.748091 0.786043 -0.672570 5 1 0 3.647480 -1.097235 -0.142248 6 1 0 2.762745 -1.172254 -1.726834 7 1 0 3.680746 1.035676 -0.094745 8 1 0 2.882731 1.151104 -1.722456 9 6 0 1.168208 -0.734589 1.278490 10 1 0 0.170386 -1.098831 1.630206 11 1 0 1.928257 -0.980983 2.070656 12 6 0 1.160556 0.852601 1.235001 13 1 0 0.145340 1.228176 1.519522 14 1 0 1.879640 1.148775 2.047950 15 1 0 1.031138 2.157676 -0.552790 16 1 0 0.953670 -2.112868 -0.445064 17 6 0 -0.665243 -0.641045 -1.310124 18 1 0 -1.073642 -1.307762 -0.551185 19 6 0 -0.649838 0.717605 -1.347769 20 1 0 -1.042667 1.434781 -0.627611 21 6 0 -0.085934 1.132678 -2.665363 22 6 0 -0.108409 -1.140383 -2.601441 23 8 0 0.226238 -0.028755 -3.401825 24 8 0 0.147687 2.201395 -3.202486 25 8 0 0.106643 -2.241914 -3.076498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441732 0.000000 3 C 2.512936 2.680463 0.000000 4 C 1.583256 2.515221 1.441320 0.000000 5 H 1.125170 2.119265 3.211446 2.153341 0.000000 6 H 1.120277 2.129494 3.265308 2.224098 1.816397 7 H 2.156231 3.176551 2.117669 1.125186 2.133699 8 H 2.219672 3.298384 2.132051 1.119669 2.852530 9 C 2.483089 1.440356 2.516370 2.935130 2.880416 10 H 3.436078 2.132220 3.299078 3.937016 3.902792 11 H 2.856836 2.117803 3.175368 3.364491 2.804672 12 C 2.955885 2.515651 1.440853 2.482646 3.447241 13 H 3.929957 3.268541 2.130814 3.431482 4.520399 14 H 3.444602 3.210694 2.120094 2.878717 3.600942 15 H 3.396189 3.554342 1.095611 2.200830 4.196217 16 H 2.200413 1.095594 3.559803 3.416928 2.894793 17 C 3.430599 2.663083 3.274904 3.754185 4.491284 18 H 3.812165 2.679133 3.808449 4.359404 4.743474 19 C 3.739431 3.286007 2.672868 3.465039 4.818077 20 H 4.359395 3.828902 2.697851 3.846132 5.352024 21 C 3.932422 3.977990 3.122501 3.481821 5.027624 22 C 3.425710 3.099512 3.965235 3.948576 4.489566 23 O 3.763641 3.880780 3.885965 3.804270 4.844727 24 O 4.680830 4.965320 3.573839 3.894329 5.700401 25 O 3.821194 3.533504 4.942981 4.682375 4.738949 6 7 8 9 10 6 H 0.000000 7 H 2.895064 0.000000 8 H 2.326459 1.816479 0.000000 9 C 3.430170 3.366371 3.937144 0.000000 10 H 4.242103 4.455806 4.864089 1.118940 0.000000 11 H 3.892799 3.439054 4.454718 1.125127 1.816039 12 C 3.929315 2.855364 3.435338 1.587803 2.223670 13 H 4.811622 3.891274 4.243780 2.226388 2.329772 14 H 4.518411 2.801413 3.901558 2.155287 2.854433 15 H 3.932592 2.913608 2.410333 3.426013 4.013876 16 H 2.408411 4.180072 4.000816 2.217278 2.438965 17 C 3.493842 4.814163 3.996241 3.173518 3.090855 18 H 4.014771 5.320174 4.803206 2.949937 2.519866 19 C 3.919309 4.519424 3.578736 3.508759 3.583370 20 H 4.741949 4.770101 4.085084 3.636943 3.603945 21 C 3.782660 4.561290 3.114865 4.540212 4.847395 22 C 3.001580 5.037505 3.869167 4.104666 4.241024 23 O 3.247622 4.899328 3.356978 4.826059 5.144853 24 O 4.516369 4.847624 3.282387 5.453495 5.852086 25 O 3.165540 5.692772 4.588318 4.729151 4.843941 11 12 13 14 15 11 H 0.000000 12 C 2.156319 0.000000 13 H 2.891872 1.119228 0.000000 14 H 2.130433 1.125027 1.814755 0.000000 15 H 4.187896 2.217243 2.437844 2.915765 0.000000 16 H 2.925719 3.414591 3.959239 4.208427 4.272605 17 C 4.274515 3.470185 3.486823 4.577832 3.359182 18 H 3.999029 3.584588 3.493527 4.638097 4.054549 19 C 4.606235 3.156968 3.018998 4.256180 2.351909 20 H 4.684330 2.943204 2.462565 3.972442 2.197463 21 C 5.563668 4.104269 4.192359 5.106765 2.600276 22 C 5.099206 4.505612 4.759916 5.550623 4.046323 23 O 5.809617 4.811433 5.079968 5.815527 3.680400 24 O 6.411238 4.747256 4.821257 5.628032 2.793436 25 O 5.603696 5.410709 5.759030 6.395330 5.155597 16 17 18 19 20 16 H 0.000000 17 C 2.352758 0.000000 18 H 2.183907 1.089629 0.000000 19 C 3.376047 1.359259 2.217266 0.000000 20 H 4.074862 2.217505 2.743782 1.089625 0.000000 21 C 4.067440 2.306158 3.376546 1.492088 2.271352 22 C 2.593010 1.492280 2.272276 2.305853 3.376434 23 O 3.689866 2.354750 3.384035 2.354508 3.383537 24 O 5.183228 3.510178 4.564562 2.505524 2.938472 25 O 2.767408 2.505726 2.939884 3.509918 4.564652 21 22 23 24 25 21 C 0.000000 22 C 2.274070 0.000000 23 O 1.410232 1.410078 0.000000 24 O 1.218703 3.405043 2.240419 0.000000 25 O 3.404994 1.218728 2.240136 4.445284 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.348784 0.793587 1.449549 2 6 0 1.424259 1.333704 0.114945 3 6 0 1.413611 -1.346668 0.134272 4 6 0 1.381114 -0.789282 1.463057 5 1 0 2.252757 1.090152 2.050289 6 1 0 0.438357 1.153923 1.993886 7 1 0 2.324603 -1.042143 2.021567 8 1 0 0.513041 -1.170433 2.058734 9 6 0 2.377525 0.777167 -0.810352 10 1 0 2.228846 1.158264 -1.851835 11 1 0 3.428702 1.025299 -0.495125 12 6 0 2.346078 -0.810264 -0.824285 13 1 0 2.134714 -1.169578 -1.862981 14 1 0 3.400541 -1.103826 -0.564254 15 1 0 0.707642 -2.138290 -0.140149 16 1 0 0.738940 2.133961 -0.185476 17 6 0 -0.763442 0.669971 -1.250865 18 1 0 -0.281609 1.352008 -1.950832 19 6 0 -0.780641 -0.689157 -1.243101 20 1 0 -0.316772 -1.391504 -1.935067 21 6 0 -1.688846 -1.129198 -0.144077 22 6 0 -1.657719 1.144635 -0.154569 23 8 0 -2.207257 0.018080 0.491342 24 8 0 -2.051300 -2.207988 0.291901 25 8 0 -1.988206 2.236810 0.273482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1490826 0.7179022 0.5897225 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.1335143041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000225 -0.000419 0.000099 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.698445749777E-02 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030332 -0.000000640 0.000048221 2 6 0.000041942 0.000007734 -0.000027346 3 6 0.000005589 -0.000013997 -0.000031555 4 6 -0.000025685 0.000051449 -0.000021519 5 1 0.000017225 -0.000037502 -0.000050344 6 1 0.000037535 0.000060659 0.000068451 7 1 -0.000017325 0.000005220 0.000022881 8 1 0.000003549 0.000021724 -0.000006358 9 6 0.000029226 0.000045829 -0.000024948 10 1 -0.000005046 -0.000001418 -0.000016177 11 1 -0.000016728 -0.000003266 0.000015887 12 6 0.000042832 -0.000021291 -0.000021950 13 1 0.000019002 0.000028059 0.000034299 14 1 0.000035825 -0.000025774 -0.000021250 15 1 -0.000084144 -0.000010769 0.000090978 16 1 -0.000074729 -0.000024394 0.000122023 17 6 0.000070893 -0.000007162 -0.000016823 18 1 -0.000062571 -0.000040615 -0.000076849 19 6 -0.000040370 -0.000041488 -0.000017756 20 1 0.000050089 0.000053104 -0.000028901 21 6 0.000087734 -0.000055566 0.000023000 22 6 -0.000053159 0.000051633 -0.000008483 23 8 -0.000043534 0.000036904 -0.000037664 24 8 -0.000012254 -0.000015182 0.000005447 25 8 -0.000036228 -0.000063253 -0.000023264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122023 RMS 0.000041492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114287 RMS 0.000029907 Search for a saddle point. Step number 117 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 105 106 107 108 109 110 111 112 113 114 115 116 117 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00544 0.00029 0.00180 0.00318 0.00470 Eigenvalues --- 0.00820 0.01050 0.01466 0.01911 0.02093 Eigenvalues --- 0.02200 0.02599 0.03035 0.03088 0.03384 Eigenvalues --- 0.03667 0.03727 0.03842 0.04030 0.04467 Eigenvalues --- 0.04533 0.04851 0.05010 0.05385 0.05586 Eigenvalues --- 0.06071 0.06379 0.06547 0.06800 0.06973 Eigenvalues --- 0.07530 0.07694 0.08426 0.09188 0.09868 Eigenvalues --- 0.10879 0.12467 0.12963 0.14534 0.16335 Eigenvalues --- 0.16924 0.18422 0.21515 0.26184 0.28758 Eigenvalues --- 0.30297 0.31593 0.31710 0.31962 0.32971 Eigenvalues --- 0.33420 0.33716 0.34832 0.35178 0.35370 Eigenvalues --- 0.35782 0.36142 0.37760 0.38573 0.39177 Eigenvalues --- 0.40501 0.46330 0.46534 0.47741 0.49972 Eigenvalues --- 0.59429 0.70418 1.18664 1.19743 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D40 D51 1 0.54444 0.33069 0.25389 0.23644 -0.23453 D49 D42 D50 A18 D34 1 -0.22374 0.21981 -0.19551 -0.18319 0.12928 RFO step: Lambda0=1.276553628D-10 Lambda=-1.35217092D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00197041 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72448 0.00006 0.00000 -0.00001 -0.00001 2.72447 R2 2.99192 0.00001 0.00000 -0.00009 -0.00009 2.99183 R3 2.12626 0.00000 0.00000 -0.00002 -0.00002 2.12624 R4 2.11702 -0.00008 0.00000 -0.00004 -0.00004 2.11698 R5 2.72188 -0.00002 0.00000 0.00000 0.00000 2.72188 R6 2.07037 0.00001 0.00000 0.00005 0.00005 2.07043 R7 5.03250 0.00011 0.00000 -0.00041 -0.00041 5.03209 R8 2.72370 -0.00006 0.00000 -0.00001 -0.00001 2.72369 R9 2.72282 -0.00004 0.00000 -0.00002 -0.00002 2.72279 R10 2.07041 -0.00001 0.00000 -0.00007 -0.00007 2.07033 R11 5.05099 0.00001 0.00000 -0.00007 -0.00007 5.05091 R12 2.12629 0.00000 0.00000 0.00003 0.00003 2.12633 R13 2.11587 0.00001 0.00000 -0.00003 -0.00003 2.11583 R14 2.11449 0.00000 0.00000 0.00006 0.00006 2.11455 R15 2.12618 0.00000 0.00000 -0.00003 -0.00003 2.12615 R16 3.00051 -0.00003 0.00000 0.00003 0.00003 3.00055 R17 2.11503 0.00000 0.00000 -0.00005 -0.00005 2.11498 R18 2.12599 0.00000 0.00000 0.00003 0.00003 2.12603 R19 2.05910 -0.00001 0.00000 -0.00001 -0.00001 2.05909 R20 2.56863 0.00001 0.00000 -0.00007 -0.00007 2.56856 R21 2.82000 0.00000 0.00000 0.00000 0.00000 2.82000 R22 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R23 2.81964 0.00000 0.00000 0.00002 0.00002 2.81966 R24 2.66495 -0.00001 0.00000 -0.00003 -0.00003 2.66492 R25 2.30301 -0.00002 0.00000 0.00001 0.00001 2.30302 R26 2.66466 0.00002 0.00000 0.00005 0.00005 2.66471 R27 2.30306 0.00006 0.00000 -0.00001 -0.00001 2.30305 A1 1.96207 -0.00001 0.00000 0.00009 0.00009 1.96216 A2 1.93204 0.00001 0.00000 0.00013 0.00013 1.93217 A3 1.95178 0.00003 0.00000 -0.00022 -0.00022 1.95156 A4 1.81579 0.00002 0.00000 0.00020 0.00020 1.81599 A5 1.91136 -0.00003 0.00000 -0.00020 -0.00020 1.91116 A6 1.88464 -0.00003 0.00000 0.00002 0.00002 1.88465 A7 2.07667 -0.00005 0.00000 0.00028 0.00028 2.07695 A8 2.08832 0.00007 0.00000 -0.00025 -0.00025 2.08807 A9 1.91599 0.00000 0.00000 0.00056 0.00056 1.91655 A10 2.11772 -0.00002 0.00000 -0.00005 -0.00005 2.11768 A11 1.68898 0.00004 0.00000 -0.00117 -0.00117 1.68781 A12 1.07873 -0.00002 0.00000 0.00017 0.00018 1.07891 A13 2.07596 -0.00002 0.00000 -0.00047 -0.00047 2.07549 A14 2.08956 0.00004 0.00000 0.00039 0.00039 2.08995 A15 1.94061 0.00000 0.00000 -0.00125 -0.00125 1.93936 A16 2.11690 -0.00002 0.00000 0.00013 0.00013 2.11703 A17 1.66782 0.00003 0.00000 0.00205 0.00205 1.66988 A18 1.06979 -0.00001 0.00000 0.00019 0.00019 1.06998 A19 1.95975 0.00001 0.00000 0.00007 0.00007 1.95982 A20 1.81938 0.00001 0.00000 -0.00010 -0.00010 1.81928 A21 1.90608 0.00001 0.00000 0.00025 0.00025 1.90634 A22 1.93029 -0.00003 0.00000 -0.00016 -0.00016 1.93013 A23 1.95661 0.00000 0.00000 0.00000 0.00000 1.95660 A24 1.88549 0.00001 0.00000 -0.00007 -0.00007 1.88542 A25 1.95886 -0.00001 0.00000 -0.00034 -0.00033 1.95853 A26 1.93171 0.00000 0.00000 0.00035 0.00035 1.93206 A27 1.95933 0.00001 0.00000 0.00006 0.00006 1.95938 A28 1.88578 0.00000 0.00000 -0.00021 -0.00021 1.88558 A29 1.90679 0.00000 0.00000 0.00013 0.00013 1.90692 A30 1.81465 0.00000 0.00000 0.00003 0.00003 1.81468 A31 1.95970 0.00001 0.00000 0.00009 0.00009 1.95979 A32 1.95592 0.00000 0.00000 0.00031 0.00031 1.95623 A33 1.93442 -0.00001 0.00000 -0.00042 -0.00041 1.93400 A34 1.91012 -0.00001 0.00000 -0.00021 -0.00021 1.90990 A35 1.81346 0.00000 0.00000 0.00005 0.00005 1.81351 A36 1.88361 0.00000 0.00000 0.00015 0.00015 1.88376 A37 1.37983 0.00003 0.00000 -0.00040 -0.00040 1.37943 A38 1.83038 -0.00007 0.00000 0.00048 0.00047 1.83085 A39 1.60705 0.00008 0.00000 -0.00038 -0.00038 1.60667 A40 2.25898 0.00000 0.00000 -0.00012 -0.00012 2.25886 A41 2.13865 -0.00002 0.00000 0.00011 0.00011 2.13876 A42 1.88207 0.00001 0.00000 0.00004 0.00004 1.88211 A43 1.81164 0.00006 0.00000 -0.00041 -0.00041 1.81123 A44 1.38900 -0.00007 0.00000 -0.00024 -0.00024 1.38876 A45 1.61839 0.00002 0.00000 0.00149 0.00149 1.61987 A46 2.25945 0.00002 0.00000 -0.00001 -0.00002 2.25944 A47 1.88262 -0.00002 0.00000 -0.00002 -0.00002 1.88261 A48 2.13742 0.00000 0.00000 -0.00003 -0.00003 2.13738 A49 1.89200 0.00002 0.00000 0.00001 0.00001 1.89201 A50 2.35404 -0.00001 0.00000 -0.00001 -0.00001 2.35404 A51 2.03714 -0.00001 0.00000 0.00000 0.00000 2.03713 A52 1.89225 0.00000 0.00000 -0.00004 -0.00004 1.89221 A53 2.35404 -0.00002 0.00000 0.00007 0.00007 2.35411 A54 2.03689 0.00003 0.00000 -0.00003 -0.00003 2.03686 A55 1.87581 -0.00001 0.00000 0.00000 0.00000 1.87580 D1 -0.77250 -0.00002 0.00000 -0.00128 -0.00128 -0.77377 D2 2.33637 -0.00001 0.00000 -0.00179 -0.00179 2.33458 D3 1.14782 0.00000 0.00000 -0.00221 -0.00221 1.14560 D4 1.24984 0.00001 0.00000 -0.00089 -0.00088 1.24895 D5 -1.92448 0.00002 0.00000 -0.00140 -0.00140 -1.92588 D6 -3.11303 0.00003 0.00000 -0.00182 -0.00182 -3.11486 D7 -2.93103 0.00000 0.00000 -0.00092 -0.00092 -2.93195 D8 0.17783 0.00001 0.00000 -0.00143 -0.00143 0.17640 D9 -1.01072 0.00002 0.00000 -0.00186 -0.00186 -1.01258 D10 -0.04911 0.00002 0.00000 0.00297 0.00297 -0.04614 D11 2.04100 0.00000 0.00000 0.00275 0.00275 2.04375 D12 -2.23064 0.00001 0.00000 0.00274 0.00274 -2.22790 D13 -2.14033 0.00000 0.00000 0.00264 0.00264 -2.13768 D14 -0.05021 -0.00003 0.00000 0.00242 0.00242 -0.04779 D15 1.96133 -0.00001 0.00000 0.00241 0.00241 1.96374 D16 2.13177 0.00003 0.00000 0.00261 0.00261 2.13438 D17 -2.06130 0.00001 0.00000 0.00239 0.00239 -2.05891 D18 -0.04976 0.00002 0.00000 0.00237 0.00237 -0.04738 D19 2.97796 0.00001 0.00000 -0.00301 -0.00301 2.97496 D20 -1.19687 0.00000 0.00000 -0.00326 -0.00326 -1.20013 D21 0.82215 0.00001 0.00000 -0.00297 -0.00297 0.81918 D22 -0.13033 -0.00001 0.00000 -0.00248 -0.00248 -0.13281 D23 1.97803 -0.00001 0.00000 -0.00273 -0.00273 1.97530 D24 -2.28614 0.00000 0.00000 -0.00244 -0.00244 -2.28859 D25 0.93443 0.00000 0.00000 -0.00300 -0.00300 0.93143 D26 3.04278 0.00000 0.00000 -0.00325 -0.00325 3.03953 D27 -1.22139 0.00000 0.00000 -0.00296 -0.00296 -1.22435 D28 3.01516 0.00000 0.00000 0.00188 0.00188 3.01705 D29 -1.03105 0.00001 0.00000 0.00166 0.00166 -1.02939 D30 0.87258 0.00004 0.00000 0.00166 0.00166 0.87424 D31 -1.10131 -0.00004 0.00000 0.00181 0.00181 -1.09950 D32 1.13566 -0.00003 0.00000 0.00160 0.00160 1.13725 D33 3.03929 0.00000 0.00000 0.00159 0.00159 3.04088 D34 1.02875 -0.00007 0.00000 0.00238 0.00238 1.03113 D35 -3.01747 -0.00007 0.00000 0.00216 0.00216 -3.01531 D36 -1.11383 -0.00004 0.00000 0.00216 0.00216 -1.11168 D37 0.82714 0.00002 0.00000 -0.00109 -0.00109 0.82605 D38 -1.19711 0.00002 0.00000 -0.00091 -0.00091 -1.19802 D39 2.98062 0.00003 0.00000 -0.00071 -0.00071 2.97992 D40 -2.27304 0.00000 0.00000 -0.00228 -0.00228 -2.27532 D41 1.98590 0.00000 0.00000 -0.00209 -0.00209 1.98380 D42 -0.11955 0.00001 0.00000 -0.00189 -0.00189 -0.12145 D43 -1.08326 -0.00001 0.00000 -0.00256 -0.00256 -1.08581 D44 -3.10751 -0.00001 0.00000 -0.00237 -0.00237 -3.10988 D45 1.07023 0.00000 0.00000 -0.00217 -0.00217 1.06806 D46 -0.77628 -0.00004 0.00000 -0.00312 -0.00312 -0.77941 D47 -2.93453 -0.00004 0.00000 -0.00315 -0.00315 -2.93768 D48 1.24320 -0.00003 0.00000 -0.00326 -0.00326 1.23994 D49 2.32322 -0.00002 0.00000 -0.00191 -0.00191 2.32131 D50 0.16497 -0.00002 0.00000 -0.00194 -0.00194 0.16303 D51 -1.94048 -0.00001 0.00000 -0.00205 -0.00205 -1.94253 D52 1.28246 -0.00003 0.00000 -0.00344 -0.00344 1.27902 D53 -0.87579 -0.00003 0.00000 -0.00346 -0.00346 -0.87926 D54 -2.98125 -0.00002 0.00000 -0.00358 -0.00358 -2.98482 D55 1.02847 0.00002 0.00000 0.00194 0.00194 1.03041 D56 -3.01491 0.00002 0.00000 0.00190 0.00190 -3.01302 D57 -0.87648 0.00002 0.00000 0.00160 0.00160 -0.87488 D58 -1.13577 0.00002 0.00000 0.00185 0.00185 -1.13392 D59 1.10402 0.00003 0.00000 0.00181 0.00181 1.10584 D60 -3.04073 0.00002 0.00000 0.00151 0.00152 -3.03921 D61 3.00423 0.00006 0.00000 0.00296 0.00296 3.00719 D62 -1.03915 0.00006 0.00000 0.00292 0.00292 -1.03623 D63 1.09928 0.00006 0.00000 0.00262 0.00262 1.10190 D64 -0.04524 0.00001 0.00000 0.00488 0.00488 -0.04036 D65 2.13837 0.00001 0.00000 0.00520 0.00520 2.14357 D66 -2.13664 0.00001 0.00000 0.00530 0.00530 -2.13134 D67 -2.22992 0.00001 0.00000 0.00518 0.00518 -2.22474 D68 -0.04631 0.00001 0.00000 0.00549 0.00549 -0.04082 D69 1.96187 0.00001 0.00000 0.00559 0.00560 1.96746 D70 2.04345 0.00001 0.00000 0.00534 0.00534 2.04879 D71 -2.05612 0.00001 0.00000 0.00566 0.00566 -2.05047 D72 -0.04795 0.00002 0.00000 0.00576 0.00576 -0.04219 D73 -0.00346 0.00000 0.00000 -0.00123 -0.00123 -0.00469 D74 -1.53529 0.00004 0.00000 -0.00058 -0.00058 -1.53587 D75 1.69835 0.00004 0.00000 0.00024 0.00024 1.69859 D76 1.53145 -0.00001 0.00000 -0.00140 -0.00140 1.53005 D77 -0.00038 0.00003 0.00000 -0.00075 -0.00075 -0.00113 D78 -3.04992 0.00003 0.00000 0.00006 0.00006 -3.04985 D79 -1.69942 -0.00007 0.00000 -0.00100 -0.00100 -1.70042 D80 3.05194 -0.00003 0.00000 -0.00035 -0.00035 3.05159 D81 0.00240 -0.00003 0.00000 0.00047 0.00047 0.00287 D82 -1.86274 0.00006 0.00000 -0.00099 -0.00099 -1.86373 D83 1.27520 0.00007 0.00000 -0.00126 -0.00126 1.27394 D84 3.05320 -0.00004 0.00000 -0.00025 -0.00025 3.05295 D85 -0.09204 -0.00003 0.00000 -0.00053 -0.00053 -0.09257 D86 -0.00661 0.00002 0.00000 -0.00061 -0.00061 -0.00722 D87 3.13133 0.00003 0.00000 -0.00089 -0.00089 3.13045 D88 1.84287 0.00010 0.00000 -0.00010 -0.00011 1.84277 D89 -1.29681 0.00005 0.00000 -0.00025 -0.00025 -1.29706 D90 0.00258 0.00003 0.00000 -0.00018 -0.00018 0.00239 D91 -3.13711 -0.00002 0.00000 -0.00033 -0.00033 -3.13744 D92 -3.05480 0.00003 0.00000 0.00056 0.00056 -3.05424 D93 0.08870 -0.00002 0.00000 0.00042 0.00042 0.08912 D94 -0.00667 -0.00002 0.00000 -0.00020 -0.00020 -0.00688 D95 3.13340 0.00002 0.00000 -0.00009 -0.00009 3.13332 D96 0.00811 0.00000 0.00000 0.00048 0.00048 0.00860 D97 -3.13059 0.00000 0.00000 0.00070 0.00070 -3.12988 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.009152 0.001800 NO RMS Displacement 0.001970 0.001200 NO Predicted change in Energy=-6.760239D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.702696 -0.795857 -0.672420 2 6 0 1.545289 -1.313232 0.014098 3 6 0 1.589234 1.366393 -0.040117 4 6 0 2.747105 0.786731 -0.673143 5 1 0 3.647745 -1.095364 -0.140291 6 1 0 2.764743 -1.172206 -1.725740 7 1 0 3.680354 1.037643 -0.096799 8 1 0 2.879924 1.151345 -1.723397 9 6 0 1.166697 -0.735228 1.277906 10 1 0 0.167267 -1.098049 1.626622 11 1 0 1.924068 -0.984095 2.071837 12 6 0 1.162311 0.852042 1.236285 13 1 0 0.148686 1.229217 1.524226 14 1 0 1.884483 1.145791 2.047399 15 1 0 1.030092 2.158360 -0.550436 16 1 0 0.954522 -2.112708 -0.446575 17 6 0 -0.664951 -0.640544 -1.309987 18 1 0 -1.073073 -1.306567 -0.550293 19 6 0 -0.649407 0.718040 -1.348605 20 1 0 -1.042341 1.435759 -0.629046 21 6 0 -0.086214 1.132088 -2.666836 22 6 0 -0.108321 -1.140926 -2.600988 23 8 0 0.225613 -0.029897 -3.402543 24 8 0 0.146964 2.200394 -3.204977 25 8 0 0.107277 -2.242795 -3.075004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441727 0.000000 3 C 2.512951 2.680533 0.000000 4 C 1.583211 2.515255 1.441316 0.000000 5 H 1.125159 2.119346 3.210568 2.153455 0.000000 6 H 1.120255 2.129318 3.266133 2.223894 1.816382 7 H 2.156125 3.177644 2.117563 1.125205 2.133700 8 H 2.219810 3.297618 2.132031 1.119651 2.853678 9 C 2.483292 1.440357 2.516452 2.936093 2.880379 10 H 3.435886 2.132013 3.297497 3.936608 3.903296 11 H 2.858783 2.118040 3.177618 3.368698 2.806591 12 C 2.954912 2.515715 1.440841 2.482287 3.444522 13 H 3.930540 3.270326 2.131002 3.431619 4.518596 14 H 3.440477 3.208763 2.119802 2.876524 3.594142 15 H 3.397040 3.554726 1.095572 2.201036 4.196076 16 H 2.200276 1.095622 3.559805 3.416348 2.895212 17 C 3.430985 2.662869 3.274403 3.752973 4.491592 18 H 3.812108 2.678507 3.806950 4.357837 4.743293 19 C 3.739746 3.286292 2.672829 3.463705 4.818088 20 H 4.359735 3.829675 2.697562 3.844877 5.351857 21 C 3.933533 3.978542 3.124368 3.481634 5.028660 22 C 3.426407 3.098837 3.965652 3.947898 4.490561 23 O 3.765130 3.880970 3.887800 3.804526 4.846493 24 O 4.682214 4.966218 3.576596 3.894785 5.701735 25 O 3.821288 3.531928 4.942972 4.681415 4.739626 6 7 8 9 10 6 H 0.000000 7 H 2.893998 0.000000 8 H 2.326405 1.816436 0.000000 9 C 3.430246 3.369178 3.937274 0.000000 10 H 4.241546 4.457931 4.862192 1.118974 0.000000 11 H 3.894060 3.446004 4.458426 1.125110 1.815916 12 C 3.929244 2.855188 3.435039 1.587821 2.223810 13 H 4.813821 3.890643 4.244147 2.226222 2.329592 14 H 4.514924 2.799006 3.899979 2.155358 2.856694 15 H 3.934848 2.913020 2.410767 3.425543 4.011016 16 H 2.407843 4.180576 3.998936 2.217274 2.438740 17 C 3.495471 4.813504 3.993484 3.171921 3.086352 18 H 4.016038 5.319403 4.800384 2.947084 2.514136 19 C 3.920674 4.518406 3.575528 3.508386 3.580099 20 H 4.743217 4.769239 4.081992 3.637237 3.601579 21 C 3.784625 4.560816 3.112622 4.540665 4.844744 22 C 3.003587 5.036982 3.867076 4.103179 4.236800 23 O 3.250188 4.899268 3.355626 4.825943 5.141678 24 O 4.518334 4.847433 3.280952 5.454719 5.850170 25 O 3.166828 5.691912 4.586349 4.726833 4.839352 11 12 13 14 15 11 H 0.000000 12 C 2.156344 0.000000 13 H 2.889742 1.119200 0.000000 14 H 2.130395 1.125045 1.814844 0.000000 15 H 4.189336 2.217278 2.438116 2.916166 0.000000 16 H 2.925096 3.415397 3.962562 4.207440 4.273000 17 C 4.272912 3.471339 3.491529 4.578498 3.359159 18 H 3.995298 3.584465 3.496645 4.637801 4.053272 19 C 4.606458 3.159419 3.025130 4.258686 2.352086 20 H 4.685088 2.946299 2.469370 3.976649 2.196204 21 C 5.565472 4.107504 4.198763 5.109583 2.603559 22 C 5.098087 4.506782 4.764559 5.550481 4.047967 23 O 5.810686 4.813932 5.085699 5.816868 3.683770 24 O 6.414345 4.751188 4.827893 5.631927 2.797904 25 O 5.601341 5.410944 5.762769 6.393746 5.157053 16 17 18 19 20 16 H 0.000000 17 C 2.352752 0.000000 18 H 2.184437 1.089626 0.000000 19 C 3.376297 1.359222 2.217166 0.000000 20 H 4.075828 2.217462 2.743628 1.089625 0.000000 21 C 4.067111 2.306122 3.376489 1.492098 2.271339 22 C 2.591426 1.492281 2.272340 2.305861 3.376426 23 O 3.688788 2.354736 3.384050 2.354513 3.383510 24 O 5.183028 3.510145 4.564494 2.505533 2.938458 25 O 2.764667 2.505759 2.940053 3.509924 4.564656 21 22 23 24 25 21 C 0.000000 22 C 2.274075 0.000000 23 O 1.410216 1.410102 0.000000 24 O 1.218706 3.405054 2.240405 0.000000 25 O 3.404978 1.218724 2.240134 4.445267 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.349805 0.791982 1.450130 2 6 0 1.424377 1.333174 0.115916 3 6 0 1.414017 -1.347284 0.133185 4 6 0 1.379962 -0.790894 1.462344 5 1 0 2.254671 1.087035 2.050251 6 1 0 0.440308 1.152922 1.995573 7 1 0 2.322294 -1.045407 2.022094 8 1 0 0.510572 -1.171628 2.056330 9 6 0 2.376710 0.777467 -0.810842 10 1 0 2.224854 1.157491 -1.852295 11 1 0 3.428205 1.027847 -0.498526 12 6 0 2.348156 -0.810049 -0.823260 13 1 0 2.140659 -1.170557 -1.862292 14 1 0 3.402304 -1.101516 -0.559546 15 1 0 0.709065 -2.139214 -0.142800 16 1 0 0.738535 2.133493 -0.183245 17 6 0 -0.762734 0.669799 -1.250594 18 1 0 -0.279882 1.351297 -1.950379 19 6 0 -0.780967 -0.689278 -1.242709 20 1 0 -0.317694 -1.392025 -1.934667 21 6 0 -1.690305 -1.128502 -0.144283 22 6 0 -1.656909 1.145305 -0.154580 23 8 0 -2.208105 0.019222 0.490795 24 8 0 -2.054116 -2.206970 0.291369 25 8 0 -1.986100 2.237741 0.273795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1492193 0.7177245 0.5895649 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.1188173069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000145 0.000058 0.000208 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.698541378711E-02 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028423 -0.000016151 0.000034779 2 6 0.000042446 0.000036047 -0.000045743 3 6 0.000005830 -0.000000629 0.000010187 4 6 -0.000009344 0.000048130 -0.000030162 5 1 0.000011375 -0.000035504 -0.000039709 6 1 0.000057169 0.000054491 0.000047666 7 1 -0.000011035 0.000003311 0.000015268 8 1 0.000000602 0.000016606 -0.000021416 9 6 0.000010456 0.000058872 -0.000018954 10 1 -0.000000777 -0.000004057 -0.000004130 11 1 -0.000004310 0.000003187 0.000005656 12 6 0.000021033 -0.000032717 -0.000009637 13 1 0.000014640 0.000025812 0.000019382 14 1 0.000024951 -0.000025778 -0.000012497 15 1 -0.000091113 -0.000026007 0.000062864 16 1 -0.000073370 -0.000029318 0.000141163 17 6 0.000106074 -0.000067182 0.000002418 18 1 -0.000070462 -0.000054229 -0.000084824 19 6 -0.000075491 0.000019246 -0.000030773 20 1 0.000062672 0.000051944 -0.000018427 21 6 0.000101505 -0.000031510 0.000033217 22 6 -0.000057846 0.000077105 -0.000016005 23 8 -0.000033464 0.000023496 -0.000027823 24 8 -0.000009643 -0.000024245 0.000015711 25 8 -0.000050324 -0.000070922 -0.000028211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141163 RMS 0.000044642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114602 RMS 0.000030498 Search for a saddle point. Step number 118 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 105 106 107 108 109 110 111 112 113 114 115 116 117 118 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00541 0.00013 0.00181 0.00297 0.00432 Eigenvalues --- 0.00818 0.01051 0.01466 0.01911 0.02091 Eigenvalues --- 0.02187 0.02600 0.03030 0.03088 0.03384 Eigenvalues --- 0.03667 0.03727 0.03842 0.04029 0.04467 Eigenvalues --- 0.04533 0.04851 0.05007 0.05384 0.05581 Eigenvalues --- 0.06070 0.06379 0.06547 0.06796 0.06971 Eigenvalues --- 0.07530 0.07691 0.08418 0.09179 0.09862 Eigenvalues --- 0.10864 0.12464 0.12964 0.14534 0.16328 Eigenvalues --- 0.16917 0.18419 0.21466 0.26168 0.28758 Eigenvalues --- 0.30205 0.31591 0.31709 0.31962 0.32959 Eigenvalues --- 0.33371 0.33708 0.34824 0.35174 0.35370 Eigenvalues --- 0.35776 0.36125 0.37760 0.38548 0.39159 Eigenvalues --- 0.40415 0.46278 0.46535 0.47735 0.49792 Eigenvalues --- 0.59420 0.70372 1.18660 1.19723 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D40 D51 1 0.55526 0.33608 0.25504 0.23887 -0.23073 D49 D42 D50 A18 D78 1 -0.22084 0.22045 -0.19217 -0.18836 -0.11290 RFO step: Lambda0=2.031578804D-08 Lambda=-4.11998285D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01226743 RMS(Int)= 0.00009558 Iteration 2 RMS(Cart)= 0.00011514 RMS(Int)= 0.00002700 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72447 0.00007 0.00000 -0.00048 -0.00048 2.72398 R2 2.99183 0.00001 0.00000 0.00063 0.00063 2.99246 R3 2.12624 0.00000 0.00000 -0.00001 -0.00001 2.12623 R4 2.11698 -0.00006 0.00000 -0.00015 -0.00015 2.11683 R5 2.72188 0.00000 0.00000 -0.00008 -0.00008 2.72180 R6 2.07043 0.00000 0.00000 0.00006 0.00006 2.07049 R7 5.03209 0.00011 0.00000 0.00597 0.00596 5.03806 R8 2.72369 -0.00003 0.00000 -0.00012 -0.00011 2.72358 R9 2.72279 -0.00003 0.00000 -0.00077 -0.00076 2.72203 R10 2.07033 0.00000 0.00000 0.00017 0.00017 2.07050 R11 5.05091 -0.00002 0.00000 0.00557 0.00557 5.05649 R12 2.12633 0.00000 0.00000 -0.00012 -0.00012 2.12621 R13 2.11583 0.00003 0.00000 0.00045 0.00045 2.11628 R14 2.11455 0.00000 0.00000 0.00012 0.00012 2.11467 R15 2.12615 0.00000 0.00000 -0.00009 -0.00009 2.12606 R16 3.00055 -0.00004 0.00000 0.00097 0.00097 3.00152 R17 2.11498 0.00000 0.00000 -0.00016 -0.00016 2.11482 R18 2.12603 0.00000 0.00000 -0.00007 -0.00007 2.12596 R19 2.05909 0.00000 0.00000 0.00005 0.00005 2.05914 R20 2.56856 0.00005 0.00000 -0.00016 -0.00015 2.56841 R21 2.82000 -0.00001 0.00000 0.00002 0.00002 2.82002 R22 2.05909 0.00000 0.00000 0.00004 0.00004 2.05914 R23 2.81966 -0.00001 0.00000 0.00003 0.00003 2.81969 R24 2.66492 0.00000 0.00000 0.00002 0.00002 2.66495 R25 2.30302 -0.00003 0.00000 -0.00009 -0.00009 2.30293 R26 2.66471 0.00002 0.00000 -0.00004 -0.00004 2.66467 R27 2.30305 0.00007 0.00000 -0.00005 -0.00005 2.30301 A1 1.96216 -0.00002 0.00000 -0.00047 -0.00063 1.96154 A2 1.93217 0.00001 0.00000 -0.00068 -0.00065 1.93152 A3 1.95156 0.00004 0.00000 0.00149 0.00154 1.95310 A4 1.81599 0.00002 0.00000 0.00044 0.00048 1.81647 A5 1.91116 -0.00003 0.00000 -0.00161 -0.00155 1.90961 A6 1.88465 -0.00003 0.00000 0.00079 0.00076 1.88542 A7 2.07695 -0.00004 0.00000 0.00049 0.00046 2.07741 A8 2.08807 0.00007 0.00000 -0.00072 -0.00070 2.08737 A9 1.91655 0.00001 0.00000 0.00969 0.00968 1.92623 A10 2.11768 -0.00003 0.00000 0.00019 0.00019 2.11787 A11 1.68781 0.00002 0.00000 -0.00865 -0.00864 1.67917 A12 1.07891 -0.00001 0.00000 -0.00169 -0.00167 1.07724 A13 2.07549 -0.00001 0.00000 0.00196 0.00192 2.07741 A14 2.08995 0.00003 0.00000 -0.00157 -0.00157 2.08838 A15 1.93936 0.00000 0.00000 -0.00540 -0.00542 1.93394 A16 2.11703 -0.00002 0.00000 -0.00052 -0.00050 2.11653 A17 1.66988 0.00002 0.00000 0.00430 0.00432 1.67419 A18 1.06998 -0.00002 0.00000 -0.00337 -0.00337 1.06661 A19 1.95982 0.00001 0.00000 0.00057 0.00042 1.96024 A20 1.81928 0.00001 0.00000 -0.00106 -0.00102 1.81826 A21 1.90634 0.00000 0.00000 0.00101 0.00107 1.90740 A22 1.93013 -0.00003 0.00000 0.00108 0.00112 1.93125 A23 1.95660 0.00001 0.00000 -0.00141 -0.00137 1.95523 A24 1.88542 0.00001 0.00000 -0.00016 -0.00019 1.88524 A25 1.95853 -0.00001 0.00000 -0.00063 -0.00060 1.95793 A26 1.93206 0.00000 0.00000 0.00100 0.00102 1.93308 A27 1.95938 0.00002 0.00000 0.00015 0.00003 1.95941 A28 1.88558 0.00000 0.00000 -0.00049 -0.00051 1.88507 A29 1.90692 0.00000 0.00000 0.00080 0.00085 1.90777 A30 1.81468 -0.00001 0.00000 -0.00085 -0.00081 1.81387 A31 1.95979 0.00001 0.00000 -0.00032 -0.00044 1.95935 A32 1.95623 0.00000 0.00000 0.00068 0.00071 1.95694 A33 1.93400 -0.00001 0.00000 -0.00023 -0.00020 1.93381 A34 1.90990 0.00000 0.00000 -0.00121 -0.00117 1.90874 A35 1.81351 0.00000 0.00000 0.00026 0.00029 1.81380 A36 1.88376 0.00000 0.00000 0.00082 0.00080 1.88456 A37 1.37943 0.00004 0.00000 0.00091 0.00092 1.38034 A38 1.83085 -0.00008 0.00000 -0.00122 -0.00125 1.82961 A39 1.60667 0.00009 0.00000 -0.00075 -0.00074 1.60593 A40 2.25886 0.00000 0.00000 0.00008 0.00008 2.25894 A41 2.13876 -0.00001 0.00000 -0.00010 -0.00010 2.13866 A42 1.88211 0.00000 0.00000 0.00011 0.00010 1.88222 A43 1.81123 0.00006 0.00000 0.00045 0.00043 1.81166 A44 1.38876 -0.00007 0.00000 0.00017 0.00017 1.38894 A45 1.61987 0.00001 0.00000 -0.00343 -0.00342 1.61645 A46 2.25944 0.00002 0.00000 -0.00019 -0.00019 2.25925 A47 1.88261 -0.00002 0.00000 -0.00002 -0.00002 1.88258 A48 2.13738 0.00000 0.00000 0.00046 0.00045 2.13784 A49 1.89201 0.00002 0.00000 -0.00004 -0.00004 1.89197 A50 2.35404 -0.00001 0.00000 0.00002 0.00002 2.35406 A51 2.03713 0.00000 0.00000 0.00002 0.00002 2.03716 A52 1.89221 0.00000 0.00000 -0.00009 -0.00009 1.89212 A53 2.35411 -0.00003 0.00000 -0.00008 -0.00008 2.35403 A54 2.03686 0.00003 0.00000 0.00017 0.00017 2.03704 A55 1.87580 0.00000 0.00000 0.00006 0.00006 1.87586 D1 -0.77377 -0.00002 0.00000 -0.01691 -0.01690 -0.79067 D2 2.33458 0.00000 0.00000 -0.01830 -0.01830 2.31628 D3 1.14560 0.00000 0.00000 -0.02075 -0.02075 1.12485 D4 1.24895 0.00001 0.00000 -0.01710 -0.01711 1.23185 D5 -1.92588 0.00002 0.00000 -0.01849 -0.01851 -1.94439 D6 -3.11486 0.00002 0.00000 -0.02095 -0.02096 -3.13582 D7 -2.93195 0.00000 0.00000 -0.01557 -0.01555 -2.94750 D8 0.17640 0.00002 0.00000 -0.01696 -0.01695 0.15945 D9 -1.01258 0.00002 0.00000 -0.01941 -0.01940 -1.03198 D10 -0.04614 0.00002 0.00000 0.02984 0.02984 -0.01630 D11 2.04375 0.00000 0.00000 0.03078 0.03077 2.07452 D12 -2.22790 0.00001 0.00000 0.03051 0.03051 -2.19739 D13 -2.13768 0.00000 0.00000 0.03064 0.03065 -2.10703 D14 -0.04779 -0.00002 0.00000 0.03159 0.03158 -0.01621 D15 1.96374 -0.00001 0.00000 0.03131 0.03133 1.99507 D16 2.13438 0.00004 0.00000 0.03023 0.03022 2.16460 D17 -2.05891 0.00002 0.00000 0.03117 0.03115 -2.02776 D18 -0.04738 0.00003 0.00000 0.03090 0.03090 -0.01649 D19 2.97496 0.00001 0.00000 -0.01196 -0.01199 2.96297 D20 -1.20013 0.00001 0.00000 -0.01232 -0.01233 -1.21245 D21 0.81918 0.00001 0.00000 -0.01265 -0.01267 0.80651 D22 -0.13281 0.00000 0.00000 -0.01053 -0.01054 -0.14335 D23 1.97530 -0.00001 0.00000 -0.01090 -0.01088 1.96441 D24 -2.28859 -0.00001 0.00000 -0.01122 -0.01123 -2.29981 D25 0.93143 0.00000 0.00000 -0.01805 -0.01805 0.91337 D26 3.03953 0.00000 0.00000 -0.01841 -0.01839 3.02114 D27 -1.22435 0.00000 0.00000 -0.01873 -0.01873 -1.24309 D28 3.01705 -0.00001 0.00000 0.00269 0.00272 3.01977 D29 -1.02939 0.00000 0.00000 0.00298 0.00302 -1.02637 D30 0.87424 0.00002 0.00000 0.00271 0.00275 0.87699 D31 -1.09950 -0.00004 0.00000 0.00253 0.00249 -1.09701 D32 1.13725 -0.00002 0.00000 0.00282 0.00278 1.14003 D33 3.04088 0.00000 0.00000 0.00255 0.00251 3.04339 D34 1.03113 -0.00008 0.00000 0.00791 0.00792 1.03905 D35 -3.01531 -0.00007 0.00000 0.00821 0.00822 -3.00709 D36 -1.11168 -0.00005 0.00000 0.00794 0.00795 -1.10373 D37 0.82605 0.00001 0.00000 -0.01683 -0.01685 0.80920 D38 -1.19802 0.00002 0.00000 -0.01655 -0.01655 -1.21457 D39 2.97992 0.00002 0.00000 -0.01613 -0.01616 2.96375 D40 -2.27532 0.00000 0.00000 -0.01296 -0.01296 -2.28828 D41 1.98380 0.00001 0.00000 -0.01268 -0.01266 1.97114 D42 -0.12145 0.00001 0.00000 -0.01226 -0.01227 -0.13372 D43 -1.08581 -0.00002 0.00000 -0.01967 -0.01967 -1.10548 D44 -3.10988 -0.00001 0.00000 -0.01939 -0.01937 -3.12925 D45 1.06806 -0.00001 0.00000 -0.01897 -0.01898 1.04908 D46 -0.77941 -0.00003 0.00000 -0.01270 -0.01268 -0.79208 D47 -2.93768 -0.00003 0.00000 -0.01137 -0.01134 -2.94902 D48 1.23994 -0.00003 0.00000 -0.01272 -0.01271 1.22722 D49 2.32131 -0.00002 0.00000 -0.01666 -0.01665 2.30466 D50 0.16303 -0.00002 0.00000 -0.01533 -0.01532 0.14771 D51 -1.94253 -0.00002 0.00000 -0.01668 -0.01669 -1.95923 D52 1.27902 -0.00001 0.00000 -0.01554 -0.01553 1.26349 D53 -0.87926 -0.00001 0.00000 -0.01421 -0.01420 -0.89346 D54 -2.98482 -0.00001 0.00000 -0.01556 -0.01557 -3.00039 D55 1.03041 0.00002 0.00000 0.00251 0.00247 1.03288 D56 -3.01302 0.00003 0.00000 0.00232 0.00229 -3.01073 D57 -0.87488 0.00003 0.00000 0.00342 0.00338 -0.87149 D58 -1.13392 0.00001 0.00000 0.00005 0.00007 -1.13385 D59 1.10584 0.00002 0.00000 -0.00014 -0.00012 1.10572 D60 -3.03921 0.00002 0.00000 0.00096 0.00098 -3.03823 D61 3.00719 0.00004 0.00000 0.00239 0.00240 3.00959 D62 -1.03623 0.00005 0.00000 0.00220 0.00221 -1.03402 D63 1.10190 0.00005 0.00000 0.00330 0.00331 1.10521 D64 -0.04036 0.00000 0.00000 0.02564 0.02564 -0.01472 D65 2.14357 0.00000 0.00000 0.02538 0.02537 2.16894 D66 -2.13134 0.00001 0.00000 0.02591 0.02592 -2.10541 D67 -2.22474 0.00000 0.00000 0.02575 0.02576 -2.19898 D68 -0.04082 0.00000 0.00000 0.02549 0.02550 -0.01532 D69 1.96746 0.00000 0.00000 0.02603 0.02605 1.99351 D70 2.04879 0.00000 0.00000 0.02639 0.02638 2.07517 D71 -2.05047 0.00001 0.00000 0.02613 0.02611 -2.02435 D72 -0.04219 0.00001 0.00000 0.02667 0.02667 -0.01552 D73 -0.00469 0.00000 0.00000 0.00055 0.00055 -0.00414 D74 -1.53587 0.00004 0.00000 0.00001 0.00001 -1.53586 D75 1.69859 0.00003 0.00000 -0.00304 -0.00304 1.69556 D76 1.53005 0.00000 0.00000 0.00076 0.00076 1.53081 D77 -0.00113 0.00004 0.00000 0.00022 0.00022 -0.00091 D78 -3.04985 0.00002 0.00000 -0.00282 -0.00283 -3.05268 D79 -1.70042 -0.00007 0.00000 0.00177 0.00177 -1.69865 D80 3.05159 -0.00003 0.00000 0.00123 0.00123 3.05283 D81 0.00287 -0.00004 0.00000 -0.00182 -0.00182 0.00105 D82 -1.86373 0.00008 0.00000 0.00334 0.00336 -1.86037 D83 1.27394 0.00008 0.00000 0.00312 0.00313 1.27707 D84 3.05295 -0.00003 0.00000 0.00273 0.00273 3.05568 D85 -0.09257 -0.00003 0.00000 0.00251 0.00251 -0.09006 D86 -0.00722 0.00003 0.00000 0.00180 0.00180 -0.00542 D87 3.13045 0.00003 0.00000 0.00158 0.00157 3.13202 D88 1.84277 0.00011 0.00000 0.00054 0.00052 1.84329 D89 -1.29706 0.00005 0.00000 0.00134 0.00133 -1.29574 D90 0.00239 0.00004 0.00000 0.00126 0.00126 0.00365 D91 -3.13744 -0.00001 0.00000 0.00206 0.00206 -3.13537 D92 -3.05424 0.00003 0.00000 -0.00149 -0.00149 -3.05573 D93 0.08912 -0.00002 0.00000 -0.00069 -0.00069 0.08843 D94 -0.00688 -0.00002 0.00000 -0.00011 -0.00011 -0.00699 D95 3.13332 0.00002 0.00000 -0.00074 -0.00075 3.13257 D96 0.00860 0.00000 0.00000 -0.00098 -0.00098 0.00762 D97 -3.12988 -0.00001 0.00000 -0.00081 -0.00080 -3.13068 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.053930 0.001800 NO RMS Displacement 0.012266 0.001200 NO Predicted change in Energy=-2.102556D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.711490 -0.795370 -0.662678 2 6 0 1.547832 -1.312905 0.012522 3 6 0 1.590001 1.366110 -0.039669 4 6 0 2.743023 0.787735 -0.682508 5 1 0 3.650073 -1.080885 -0.111754 6 1 0 2.793282 -1.182543 -1.710632 7 1 0 3.683117 1.051683 -0.123496 8 1 0 2.856990 1.142223 -1.738682 9 6 0 1.157199 -0.736300 1.273251 10 1 0 0.148979 -1.090381 1.605454 11 1 0 1.899553 -0.996230 2.077682 12 6 0 1.171086 0.851602 1.238866 13 1 0 0.164762 1.238051 1.539511 14 1 0 1.905668 1.133365 2.043007 15 1 0 1.025639 2.156185 -0.547358 16 1 0 0.960840 -2.110933 -0.455507 17 6 0 -0.667452 -0.641773 -1.310271 18 1 0 -1.074628 -1.309193 -0.551259 19 6 0 -0.652610 0.716795 -1.346909 20 1 0 -1.045237 1.433122 -0.625763 21 6 0 -0.086967 1.133027 -2.663422 22 6 0 -0.110298 -1.140137 -2.601836 23 8 0 0.225443 -0.027782 -3.400759 24 8 0 0.148337 2.202164 -3.198875 25 8 0 0.104642 -2.241293 -3.077739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441471 0.000000 3 C 2.513539 2.679855 0.000000 4 C 1.583544 2.514803 1.441256 0.000000 5 H 1.125155 2.118653 3.199512 2.154123 0.000000 6 H 1.120178 2.130116 3.276528 2.222963 1.816820 7 H 2.155547 3.188922 2.118261 1.125140 2.132857 8 H 2.221086 3.287592 2.131204 1.119890 2.866720 9 C 2.483371 1.440315 2.516189 2.943215 2.872525 10 H 3.434810 2.131605 3.288969 3.935880 3.899558 11 H 2.865164 2.118698 3.187420 3.393026 2.804481 12 C 2.949785 2.516137 1.440437 2.483292 3.421119 13 H 3.933226 3.279018 2.131083 3.433305 4.500170 14 H 3.419079 3.199243 2.119282 2.872116 3.548077 15 H 3.401040 3.552568 1.095660 2.200074 4.189992 16 H 2.199637 1.095655 3.557892 3.410276 2.900196 17 C 3.443867 2.666024 3.277517 3.750856 4.502253 18 H 3.822449 2.682379 3.810409 4.357613 4.750588 19 C 3.751264 3.287808 2.675778 3.460749 4.823934 20 H 4.368128 3.830416 2.700459 3.843261 5.350736 21 C 3.943736 3.976911 3.122599 3.471611 5.037646 22 C 3.441175 3.100663 3.966988 3.942328 4.510478 23 O 3.777130 3.879528 3.886114 3.793701 4.863607 24 O 4.689057 4.962596 3.571829 3.881379 5.707090 25 O 3.836518 3.534744 4.944646 4.676879 4.765889 6 7 8 9 10 6 H 0.000000 7 H 2.881419 0.000000 8 H 2.325808 1.816455 0.000000 9 C 3.432121 3.395298 3.935718 0.000000 10 H 4.242317 4.479715 4.847792 1.119035 0.000000 11 H 3.896766 3.495745 4.478203 1.125061 1.815593 12 C 3.933040 2.864676 3.434024 1.588335 2.224946 13 H 4.830302 3.896043 4.243091 2.225733 2.329418 14 H 4.499010 2.803522 3.899520 2.156009 2.867482 15 H 3.952831 2.908913 2.408572 3.420292 3.992909 16 H 2.407299 4.186068 3.978058 2.217380 2.438894 17 C 3.525536 4.817020 3.973395 3.164313 3.060925 18 H 4.039915 5.328495 4.782994 2.939063 2.489277 19 C 3.951449 4.517457 3.556932 3.500304 3.553149 20 H 4.769998 4.770231 4.068241 3.628137 3.573870 21 C 3.816478 4.546578 3.085791 4.532077 4.818974 22 C 3.037568 5.033512 3.841744 4.097064 4.215565 23 O 3.283870 4.884794 3.325125 4.818354 5.118313 24 O 4.546080 4.824544 3.254602 5.445391 5.824296 25 O 3.196673 5.690056 4.562530 4.722711 4.822744 11 12 13 14 15 11 H 0.000000 12 C 2.156098 0.000000 13 H 2.879434 1.119115 0.000000 14 H 2.129886 1.125009 1.815274 0.000000 15 H 4.194316 2.216684 2.437028 2.920720 0.000000 16 H 2.922463 3.419315 3.978634 4.202468 4.268599 17 C 4.265370 3.479725 3.513911 4.584379 3.358149 18 H 3.981837 3.593996 3.520774 4.645262 4.052157 19 C 4.601719 3.167060 3.044869 4.267299 2.351095 20 H 4.677837 2.954166 2.488084 3.989991 2.194879 21 C 5.563997 4.109713 4.211774 5.110877 2.600475 22 C 5.094910 4.512201 4.783533 5.550450 4.046847 23 O 5.809807 4.815981 5.100224 5.814293 3.681294 24 O 6.413933 4.750113 4.835502 5.630974 2.793262 25 O 5.599131 5.416307 5.781734 6.391718 5.156441 16 17 18 19 20 16 H 0.000000 17 C 2.353803 0.000000 18 H 2.189768 1.089652 0.000000 19 C 3.375480 1.359142 2.217156 0.000000 20 H 4.075986 2.217310 2.743484 1.089648 0.000000 21 C 4.061535 2.306056 3.376558 1.492115 2.271650 22 C 2.587762 1.492289 2.272307 2.305892 3.376483 23 O 3.681690 2.354652 3.384058 2.354500 3.383707 24 O 5.175812 3.510030 4.564552 2.505517 2.938868 25 O 2.761553 2.505701 2.939829 3.509913 4.564618 21 22 23 24 25 21 C 0.000000 22 C 2.274118 0.000000 23 O 1.410229 1.410082 0.000000 24 O 1.218660 3.405043 2.240393 0.000000 25 O 3.405057 1.218699 2.240215 4.445323 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363696 0.790583 1.453093 2 6 0 1.423431 1.333579 0.119143 3 6 0 1.415178 -1.346239 0.130514 4 6 0 1.371638 -0.792923 1.460613 5 1 0 2.282999 1.071623 2.037792 6 1 0 0.468521 1.161087 2.015399 7 1 0 2.302641 -1.061137 2.032659 8 1 0 0.489149 -1.164484 2.041396 9 6 0 2.366535 0.780962 -0.818768 10 1 0 2.194559 1.153383 -1.859906 11 1 0 3.420646 1.042798 -0.525418 12 6 0 2.353464 -0.807318 -0.820297 13 1 0 2.159506 -1.175771 -1.859066 14 1 0 3.407508 -1.086968 -0.543838 15 1 0 0.710122 -2.136109 -0.151396 16 1 0 0.732100 2.132386 -0.171424 17 6 0 -0.766318 0.672677 -1.250489 18 1 0 -0.284811 1.356640 -1.948836 19 6 0 -0.782544 -0.686360 -1.245846 20 1 0 -0.318315 -1.386625 -1.939715 21 6 0 -1.687643 -1.129551 -0.145489 22 6 0 -1.659549 1.144383 -0.152055 23 8 0 -2.206285 0.015941 0.492949 24 8 0 -2.047086 -2.209544 0.289882 25 8 0 -1.990623 2.235405 0.278398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1483374 0.7177249 0.5897934 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0983402966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000716 -0.000483 -0.000469 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.698720093754E-02 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023742 -0.000036134 0.000080944 2 6 0.000148056 -0.000120425 -0.000020114 3 6 -0.000008068 0.000096688 -0.000109925 4 6 0.000004279 0.000053825 0.000023239 5 1 0.000018063 -0.000034275 -0.000050151 6 1 0.000054013 0.000068749 0.000119533 7 1 -0.000007969 0.000006822 0.000006192 8 1 0.000020865 0.000004589 0.000056471 9 6 0.000073136 0.000074005 -0.000034246 10 1 0.000011950 -0.000010951 0.000009117 11 1 0.000013994 0.000026189 -0.000007175 12 6 0.000094910 -0.000066201 -0.000018251 13 1 0.000015926 0.000015749 0.000021683 14 1 0.000017243 -0.000032348 -0.000005141 15 1 -0.000091898 0.000017234 0.000110919 16 1 -0.000171387 0.000027721 0.000156050 17 6 -0.000056498 0.000067316 -0.000076433 18 1 -0.000057001 -0.000065419 -0.000098758 19 6 -0.000097890 -0.000146116 0.000015103 20 1 0.000063305 0.000061126 -0.000046134 21 6 0.000062779 -0.000101996 0.000015709 22 6 0.000012941 0.000077530 -0.000000469 23 8 -0.000066929 0.000049453 -0.000072072 24 8 -0.000010691 0.000035625 -0.000025966 25 8 -0.000066870 -0.000068755 -0.000050123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171387 RMS 0.000065662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256440 RMS 0.000046623 Search for a saddle point. Step number 119 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00524 0.00018 0.00179 0.00278 0.00446 Eigenvalues --- 0.00817 0.01051 0.01467 0.01910 0.02090 Eigenvalues --- 0.02179 0.02596 0.03028 0.03088 0.03383 Eigenvalues --- 0.03667 0.03727 0.03842 0.04028 0.04468 Eigenvalues --- 0.04532 0.04848 0.05007 0.05379 0.05579 Eigenvalues --- 0.06069 0.06378 0.06546 0.06793 0.06970 Eigenvalues --- 0.07530 0.07690 0.08413 0.09174 0.09860 Eigenvalues --- 0.10859 0.12461 0.12963 0.14539 0.16304 Eigenvalues --- 0.16913 0.18398 0.21451 0.26161 0.28758 Eigenvalues --- 0.30168 0.31590 0.31708 0.31962 0.32952 Eigenvalues --- 0.33352 0.33705 0.34822 0.35173 0.35370 Eigenvalues --- 0.35774 0.36118 0.37760 0.38535 0.39145 Eigenvalues --- 0.40384 0.46248 0.46535 0.47743 0.49743 Eigenvalues --- 0.59419 0.70355 1.18657 1.19716 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 D40 1 -0.55555 -0.33400 -0.25120 0.24042 -0.23479 D49 D42 D50 A18 D78 1 0.23013 -0.21667 0.20129 0.19093 0.11432 RFO step: Lambda0=5.724092285D-07 Lambda=-1.95050150D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00244342 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72398 0.00004 0.00000 0.00010 0.00010 2.72408 R2 2.99246 0.00005 0.00000 -0.00023 -0.00023 2.99223 R3 2.12623 0.00000 0.00000 -0.00001 -0.00001 2.12623 R4 2.11683 -0.00013 0.00000 -0.00012 -0.00012 2.11671 R5 2.72180 -0.00004 0.00000 0.00014 0.00013 2.72193 R6 2.07049 0.00000 0.00000 -0.00005 -0.00005 2.07044 R7 5.03806 0.00026 0.00000 -0.00084 -0.00084 5.03721 R8 2.72358 -0.00004 0.00000 0.00014 0.00014 2.72372 R9 2.72203 -0.00003 0.00000 0.00023 0.00023 2.72226 R10 2.07050 0.00001 0.00000 -0.00007 -0.00007 2.07042 R11 5.05649 0.00012 0.00000 -0.00431 -0.00431 5.05218 R12 2.12621 0.00000 0.00000 0.00004 0.00004 2.12625 R13 2.11628 -0.00005 0.00000 -0.00009 -0.00009 2.11619 R14 2.11467 0.00000 0.00000 0.00002 0.00002 2.11469 R15 2.12606 0.00000 0.00000 0.00002 0.00002 2.12608 R16 3.00152 -0.00006 0.00000 -0.00045 -0.00046 3.00106 R17 2.11482 0.00000 0.00000 0.00001 0.00001 2.11483 R18 2.12596 0.00000 0.00000 0.00006 0.00006 2.12601 R19 2.05914 -0.00001 0.00000 -0.00003 -0.00003 2.05911 R20 2.56841 -0.00001 0.00000 -0.00005 -0.00005 2.56835 R21 2.82002 0.00004 0.00000 -0.00003 -0.00003 2.81999 R22 2.05914 -0.00001 0.00000 -0.00004 -0.00004 2.05910 R23 2.81969 0.00003 0.00000 0.00011 0.00011 2.81980 R24 2.66495 -0.00002 0.00000 -0.00006 -0.00006 2.66488 R25 2.30293 0.00004 0.00000 0.00006 0.00006 2.30299 R26 2.66467 0.00003 0.00000 0.00008 0.00008 2.66475 R27 2.30301 0.00007 0.00000 0.00002 0.00002 2.30302 A1 1.96154 0.00000 0.00000 0.00017 0.00017 1.96171 A2 1.93152 0.00000 0.00000 0.00012 0.00012 1.93164 A3 1.95310 0.00004 0.00000 -0.00035 -0.00034 1.95276 A4 1.81647 0.00003 0.00000 0.00014 0.00014 1.81661 A5 1.90961 -0.00005 0.00000 -0.00001 -0.00001 1.90960 A6 1.88542 -0.00003 0.00000 -0.00005 -0.00005 1.88537 A7 2.07741 -0.00010 0.00000 -0.00043 -0.00043 2.07698 A8 2.08737 0.00013 0.00000 0.00049 0.00049 2.08787 A9 1.92623 0.00003 0.00000 -0.00345 -0.00345 1.92278 A10 2.11787 -0.00002 0.00000 -0.00007 -0.00007 2.11780 A11 1.67917 0.00005 0.00000 0.00289 0.00289 1.68206 A12 1.07724 -0.00004 0.00000 0.00031 0.00032 1.07756 A13 2.07741 -0.00009 0.00000 -0.00084 -0.00084 2.07657 A14 2.08838 0.00008 0.00000 0.00063 0.00063 2.08900 A15 1.93394 0.00003 0.00000 -0.00187 -0.00187 1.93207 A16 2.11653 0.00000 0.00000 0.00033 0.00032 2.11686 A17 1.67419 0.00004 0.00000 0.00261 0.00261 1.67680 A18 1.06661 -0.00001 0.00000 0.00186 0.00186 1.06848 A19 1.96024 0.00001 0.00000 0.00030 0.00030 1.96054 A20 1.81826 0.00002 0.00000 -0.00001 -0.00001 1.81824 A21 1.90740 -0.00001 0.00000 0.00016 0.00016 1.90756 A22 1.93125 -0.00002 0.00000 -0.00021 -0.00021 1.93103 A23 1.95523 0.00001 0.00000 -0.00020 -0.00020 1.95504 A24 1.88524 -0.00001 0.00000 -0.00003 -0.00003 1.88520 A25 1.95793 -0.00001 0.00000 -0.00020 -0.00020 1.95773 A26 1.93308 -0.00001 0.00000 -0.00013 -0.00013 1.93295 A27 1.95941 0.00003 0.00000 0.00021 0.00021 1.95961 A28 1.88507 0.00001 0.00000 -0.00005 -0.00005 1.88502 A29 1.90777 -0.00002 0.00000 0.00000 0.00000 1.90777 A30 1.81387 0.00000 0.00000 0.00019 0.00019 1.81406 A31 1.95935 0.00004 0.00000 0.00034 0.00034 1.95969 A32 1.95694 0.00000 0.00000 0.00003 0.00003 1.95697 A33 1.93381 -0.00001 0.00000 -0.00034 -0.00034 1.93347 A34 1.90874 -0.00003 0.00000 -0.00002 -0.00002 1.90872 A35 1.81380 0.00000 0.00000 0.00007 0.00007 1.81388 A36 1.88456 0.00000 0.00000 -0.00010 -0.00010 1.88445 A37 1.38034 0.00001 0.00000 -0.00047 -0.00047 1.37988 A38 1.82961 -0.00007 0.00000 0.00009 0.00009 1.82970 A39 1.60593 0.00013 0.00000 0.00048 0.00048 1.60641 A40 2.25894 0.00001 0.00000 -0.00006 -0.00006 2.25888 A41 2.13866 -0.00001 0.00000 0.00000 0.00000 2.13866 A42 1.88222 0.00000 0.00000 0.00006 0.00006 1.88228 A43 1.81166 0.00007 0.00000 0.00040 0.00040 1.81207 A44 1.38894 -0.00009 0.00000 0.00107 0.00107 1.39000 A45 1.61645 0.00006 0.00000 -0.00033 -0.00033 1.61612 A46 2.25925 0.00003 0.00000 0.00018 0.00018 2.25942 A47 1.88258 -0.00002 0.00000 -0.00006 -0.00006 1.88252 A48 2.13784 -0.00002 0.00000 -0.00023 -0.00023 2.13761 A49 1.89197 0.00004 0.00000 0.00004 0.00004 1.89201 A50 2.35406 -0.00002 0.00000 0.00002 0.00002 2.35408 A51 2.03716 -0.00002 0.00000 -0.00006 -0.00006 2.03709 A52 1.89212 0.00001 0.00000 -0.00001 -0.00001 1.89210 A53 2.35403 -0.00002 0.00000 0.00013 0.00013 2.35416 A54 2.03704 0.00001 0.00000 -0.00012 -0.00012 2.03692 A55 1.87586 -0.00003 0.00000 -0.00003 -0.00003 1.87583 D1 -0.79067 -0.00005 0.00000 0.00042 0.00042 -0.79025 D2 2.31628 -0.00004 0.00000 0.00024 0.00024 2.31652 D3 1.12485 -0.00002 0.00000 0.00139 0.00139 1.12624 D4 1.23185 0.00000 0.00000 0.00078 0.00078 1.23263 D5 -1.94439 0.00001 0.00000 0.00060 0.00060 -1.94379 D6 -3.13582 0.00002 0.00000 0.00175 0.00175 -3.13407 D7 -2.94750 -0.00002 0.00000 0.00057 0.00057 -2.94693 D8 0.15945 0.00000 0.00000 0.00039 0.00039 0.15984 D9 -1.03198 0.00001 0.00000 0.00154 0.00154 -1.03044 D10 -0.01630 0.00001 0.00000 -0.00061 -0.00061 -0.01691 D11 2.07452 0.00000 0.00000 -0.00072 -0.00072 2.07380 D12 -2.19739 0.00000 0.00000 -0.00069 -0.00069 -2.19808 D13 -2.10703 -0.00002 0.00000 -0.00093 -0.00093 -2.10796 D14 -0.01621 -0.00002 0.00000 -0.00104 -0.00104 -0.01724 D15 1.99507 -0.00002 0.00000 -0.00101 -0.00101 1.99406 D16 2.16460 0.00003 0.00000 -0.00095 -0.00095 2.16365 D17 -2.02776 0.00002 0.00000 -0.00105 -0.00105 -2.02881 D18 -0.01649 0.00002 0.00000 -0.00103 -0.00103 -0.01751 D19 2.96297 0.00004 0.00000 -0.00010 -0.00010 2.96287 D20 -1.21245 0.00004 0.00000 -0.00039 -0.00039 -1.21284 D21 0.80651 0.00005 0.00000 -0.00011 -0.00011 0.80639 D22 -0.14335 0.00002 0.00000 0.00007 0.00007 -0.14328 D23 1.96441 0.00002 0.00000 -0.00022 -0.00022 1.96420 D24 -2.29981 0.00003 0.00000 0.00006 0.00006 -2.29975 D25 0.91337 0.00001 0.00000 0.00231 0.00231 0.91568 D26 3.02114 0.00001 0.00000 0.00201 0.00201 3.02315 D27 -1.24309 0.00002 0.00000 0.00229 0.00229 -1.24079 D28 3.01977 0.00001 0.00000 -0.00266 -0.00266 3.01711 D29 -1.02637 0.00003 0.00000 -0.00282 -0.00282 -1.02918 D30 0.87699 0.00005 0.00000 -0.00260 -0.00260 0.87439 D31 -1.09701 -0.00007 0.00000 -0.00297 -0.00297 -1.09999 D32 1.14003 -0.00005 0.00000 -0.00312 -0.00313 1.13691 D33 3.04339 -0.00003 0.00000 -0.00291 -0.00291 3.04049 D34 1.03905 -0.00011 0.00000 -0.00475 -0.00475 1.03429 D35 -3.00709 -0.00010 0.00000 -0.00491 -0.00491 -3.01200 D36 -1.10373 -0.00007 0.00000 -0.00469 -0.00469 -1.10842 D37 0.80920 0.00004 0.00000 0.00039 0.00039 0.80959 D38 -1.21457 0.00002 0.00000 0.00035 0.00035 -1.21422 D39 2.96375 0.00004 0.00000 0.00068 0.00068 2.96443 D40 -2.28828 0.00000 0.00000 -0.00254 -0.00254 -2.29082 D41 1.97114 -0.00002 0.00000 -0.00258 -0.00258 1.96857 D42 -0.13372 0.00000 0.00000 -0.00225 -0.00225 -0.13597 D43 -1.10548 0.00002 0.00000 -0.00112 -0.00112 -1.10660 D44 -3.12925 0.00001 0.00000 -0.00116 -0.00116 -3.13040 D45 1.04908 0.00002 0.00000 -0.00083 -0.00083 1.04825 D46 -0.79208 -0.00006 0.00000 -0.00011 -0.00011 -0.79219 D47 -2.94902 -0.00005 0.00000 -0.00036 -0.00036 -2.94939 D48 1.22722 -0.00005 0.00000 -0.00002 -0.00002 1.22720 D49 2.30466 -0.00002 0.00000 0.00288 0.00288 2.30753 D50 0.14771 -0.00001 0.00000 0.00262 0.00262 0.15033 D51 -1.95923 -0.00001 0.00000 0.00297 0.00297 -1.95626 D52 1.26349 -0.00004 0.00000 -0.00094 -0.00094 1.26254 D53 -0.89346 -0.00002 0.00000 -0.00120 -0.00120 -0.89466 D54 -3.00039 -0.00002 0.00000 -0.00085 -0.00086 -3.00125 D55 1.03288 -0.00002 0.00000 -0.00088 -0.00088 1.03201 D56 -3.01073 -0.00001 0.00000 -0.00053 -0.00053 -3.01126 D57 -0.87149 -0.00003 0.00000 -0.00077 -0.00077 -0.87227 D58 -1.13385 0.00005 0.00000 -0.00059 -0.00059 -1.13444 D59 1.10572 0.00006 0.00000 -0.00025 -0.00024 1.10548 D60 -3.03823 0.00004 0.00000 -0.00049 -0.00048 -3.03872 D61 3.00959 0.00006 0.00000 0.00099 0.00099 3.01058 D62 -1.03402 0.00008 0.00000 0.00134 0.00133 -1.03269 D63 1.10521 0.00005 0.00000 0.00110 0.00109 1.10630 D64 -0.01472 0.00000 0.00000 0.00005 0.00005 -0.01467 D65 2.16894 0.00000 0.00000 0.00032 0.00032 2.16926 D66 -2.10541 -0.00001 0.00000 0.00023 0.00023 -2.10518 D67 -2.19898 0.00000 0.00000 0.00015 0.00015 -2.19883 D68 -0.01532 0.00000 0.00000 0.00042 0.00042 -0.01490 D69 1.99351 -0.00001 0.00000 0.00034 0.00034 1.99385 D70 2.07517 0.00001 0.00000 0.00011 0.00011 2.07528 D71 -2.02435 0.00001 0.00000 0.00038 0.00038 -2.02397 D72 -0.01552 0.00000 0.00000 0.00030 0.00030 -0.01523 D73 -0.00414 0.00001 0.00000 0.00173 0.00173 -0.00241 D74 -1.53586 0.00006 0.00000 -0.00004 -0.00004 -1.53589 D75 1.69556 0.00009 0.00000 0.00149 0.00149 1.69705 D76 1.53081 -0.00003 0.00000 0.00117 0.00117 1.53198 D77 -0.00091 0.00002 0.00000 -0.00059 -0.00059 -0.00150 D78 -3.05268 0.00005 0.00000 0.00094 0.00094 -3.05174 D79 -1.69865 -0.00010 0.00000 0.00115 0.00115 -1.69750 D80 3.05283 -0.00005 0.00000 -0.00061 -0.00061 3.05221 D81 0.00105 -0.00002 0.00000 0.00092 0.00092 0.00197 D82 -1.86037 0.00004 0.00000 -0.00115 -0.00115 -1.86152 D83 1.27707 0.00008 0.00000 -0.00112 -0.00112 1.27595 D84 3.05568 -0.00006 0.00000 -0.00091 -0.00091 3.05478 D85 -0.09006 -0.00002 0.00000 -0.00088 -0.00088 -0.09093 D86 -0.00542 0.00000 0.00000 -0.00088 -0.00088 -0.00630 D87 3.13202 0.00005 0.00000 -0.00085 -0.00085 3.13117 D88 1.84329 0.00012 0.00000 -0.00036 -0.00036 1.84293 D89 -1.29574 0.00005 0.00000 -0.00058 -0.00058 -1.29632 D90 0.00365 0.00003 0.00000 -0.00066 -0.00066 0.00299 D91 -3.13537 -0.00004 0.00000 -0.00089 -0.00089 -3.13626 D92 -3.05573 0.00005 0.00000 0.00071 0.00071 -3.05501 D93 0.08843 -0.00002 0.00000 0.00049 0.00049 0.08892 D94 -0.00699 -0.00002 0.00000 0.00010 0.00010 -0.00689 D95 3.13257 0.00003 0.00000 0.00028 0.00028 3.13285 D96 0.00762 0.00001 0.00000 0.00045 0.00045 0.00807 D97 -3.13068 -0.00002 0.00000 0.00043 0.00043 -3.13026 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.010670 0.001800 NO RMS Displacement 0.002444 0.001200 NO Predicted change in Energy=-6.893408D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.708568 -0.796302 -0.663120 2 6 0 1.546249 -1.313695 0.014599 3 6 0 1.587979 1.365844 -0.039941 4 6 0 2.740064 0.786670 -0.683909 5 1 0 3.648346 -1.081668 -0.114168 6 1 0 2.787980 -1.184033 -1.710984 7 1 0 3.680855 1.050941 -0.126180 8 1 0 2.852713 1.140698 -1.740326 9 6 0 1.158120 -0.735764 1.275576 10 1 0 0.150564 -1.089673 1.610010 11 1 0 1.902040 -0.995154 2.078747 12 6 0 1.171778 0.851868 1.239830 13 1 0 0.166112 1.238458 1.542507 14 1 0 1.908147 1.134464 2.042084 15 1 0 1.024159 2.157371 -0.545882 16 1 0 0.958277 -2.112170 -0.451371 17 6 0 -0.666001 -0.642185 -1.312174 18 1 0 -1.074151 -1.310404 -0.554414 19 6 0 -0.651663 0.716394 -1.347542 20 1 0 -1.046134 1.432027 -0.626744 21 6 0 -0.085237 1.133990 -2.663352 22 6 0 -0.106581 -1.139215 -2.603256 23 8 0 0.228932 -0.026007 -3.401157 24 8 0 0.149358 2.203694 -3.198051 25 8 0 0.110288 -2.239810 -3.079605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441522 0.000000 3 C 2.513752 2.680419 0.000000 4 C 1.583422 2.514884 1.441332 0.000000 5 H 1.125151 2.118781 3.200146 2.154128 0.000000 6 H 1.120116 2.129870 3.276318 2.222802 1.816736 7 H 2.155447 3.188709 2.118190 1.125161 2.132890 8 H 2.221063 3.287956 2.131092 1.119840 2.866414 9 C 2.483163 1.440386 2.516370 2.942777 2.872675 10 H 3.434614 2.131539 3.289082 3.935510 3.899658 11 H 2.864938 2.118671 3.187756 3.392558 2.804630 12 C 2.949476 2.516165 1.440558 2.482850 3.421296 13 H 3.933081 3.279141 2.131214 3.433114 4.500390 14 H 3.418576 3.199242 2.119168 2.871252 3.548092 15 H 3.402230 3.554577 1.095621 2.200501 4.190956 16 H 2.199969 1.095628 3.558424 3.410588 2.900364 17 C 3.439875 2.665577 3.275848 3.746681 4.499106 18 H 3.819041 2.681469 3.809714 4.354621 4.748485 19 C 3.748044 3.287477 2.673500 3.456755 4.821236 20 H 4.366298 3.830242 2.699494 3.841230 5.349723 21 C 3.941105 3.977981 3.120208 3.467154 5.034593 22 C 3.436100 3.100880 3.964522 3.936535 4.505369 23 O 3.773433 3.880831 3.883559 3.788094 4.859126 24 O 4.687794 4.964318 3.570054 3.878224 5.704985 25 O 3.830688 3.534652 4.942051 4.670616 4.759513 6 7 8 9 10 6 H 0.000000 7 H 2.881655 0.000000 8 H 2.325817 1.816409 0.000000 9 C 3.431754 3.394323 3.935533 0.000000 10 H 4.241918 4.478788 4.847774 1.119047 0.000000 11 H 3.896490 3.494623 4.477830 1.125071 1.815577 12 C 3.932469 2.863753 3.433700 1.588094 2.224746 13 H 4.829893 3.895266 4.243156 2.225508 2.329162 14 H 4.498339 2.801935 3.898573 2.155882 2.867503 15 H 3.953924 2.908328 2.409135 3.421387 3.994287 16 H 2.407463 4.186102 3.978875 2.217380 2.438686 17 C 3.518897 4.813357 3.967787 3.167432 3.066950 18 H 4.033569 5.326294 4.778551 2.943146 2.496673 19 C 3.946500 4.513796 3.551755 3.502117 3.557043 20 H 4.766527 4.768670 4.065212 3.629997 3.576887 21 C 3.812560 4.541761 3.079542 4.533991 4.823060 22 C 3.029297 5.027659 3.834067 4.099705 4.221396 23 O 3.278176 4.878633 3.317195 4.820682 5.123409 24 O 4.544270 4.820446 3.250085 5.447142 5.827840 25 O 3.187134 5.683371 4.554382 4.725220 4.828760 11 12 13 14 15 11 H 0.000000 12 C 2.156052 0.000000 13 H 2.879240 1.119119 0.000000 14 H 2.129943 1.125038 1.815234 0.000000 15 H 4.194970 2.216956 2.437624 2.919819 0.000000 16 H 2.922313 3.419250 3.978666 4.202404 4.271095 17 C 4.268228 3.481716 3.518300 4.586258 3.358773 18 H 3.986306 3.597072 3.525908 4.649008 4.053201 19 C 4.603287 3.168246 3.048555 4.268134 2.351053 20 H 4.680024 2.956317 2.492521 3.992363 2.195171 21 C 5.565073 4.110293 4.214658 5.110256 2.600336 22 C 5.096712 4.513084 4.786966 5.550489 4.047078 23 O 5.811015 4.816470 5.103198 5.813375 3.681320 24 O 6.414759 4.750533 4.837857 5.629885 2.793103 25 O 5.600727 5.416895 5.784927 6.391378 5.156560 16 17 18 19 20 16 H 0.000000 17 C 2.353746 0.000000 18 H 2.187283 1.089635 0.000000 19 C 3.375767 1.359114 2.217083 0.000000 20 H 4.075506 2.217356 2.743528 1.089627 0.000000 21 C 4.064400 2.306028 3.376483 1.492174 2.271547 22 C 2.590594 1.492275 2.272279 2.305909 3.376484 23 O 3.685819 2.354661 3.384028 2.354557 3.383641 24 O 5.179314 3.510038 4.564502 2.505610 2.938757 25 O 2.764596 2.505762 2.939946 3.509950 4.564671 21 22 23 24 25 21 C 0.000000 22 C 2.274099 0.000000 23 O 1.410195 1.410123 0.000000 24 O 1.218689 3.405044 2.240345 0.000000 25 O 3.405000 1.218708 2.240178 4.445254 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.359973 0.792914 1.451073 2 6 0 1.425359 1.333585 0.116388 3 6 0 1.412309 -1.346752 0.132727 4 6 0 1.365561 -0.790464 1.461559 5 1 0 2.277329 1.073850 2.038865 6 1 0 0.463162 1.165739 2.009099 7 1 0 2.294511 -1.058970 2.036836 8 1 0 0.480906 -1.159801 2.040367 9 6 0 2.370937 0.777234 -0.816922 10 1 0 2.203384 1.147991 -1.859387 11 1 0 3.424388 1.037988 -0.520220 12 6 0 2.355076 -0.810780 -0.815499 13 1 0 2.164670 -1.180844 -1.854357 14 1 0 3.407532 -1.091841 -0.534339 15 1 0 0.708815 -2.137856 -0.149473 16 1 0 0.736648 2.133050 -0.178455 17 6 0 -0.764787 0.672044 -1.251429 18 1 0 -0.283010 1.355233 -1.950320 19 6 0 -0.781388 -0.686956 -1.245663 20 1 0 -0.317778 -1.388052 -1.939074 21 6 0 -1.687797 -1.128904 -0.145805 22 6 0 -1.657989 1.144987 -0.153523 23 8 0 -2.206072 0.017252 0.491664 24 8 0 -2.048643 -2.208410 0.289695 25 8 0 -1.988294 2.236415 0.276517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1488650 0.7181119 0.5898962 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.1425760973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000619 0.000573 0.000374 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.698824602347E-02 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030112 -0.000026978 0.000049082 2 6 0.000107980 0.000026866 -0.000042157 3 6 0.000007859 0.000020178 -0.000041252 4 6 0.000001843 0.000048715 -0.000000458 5 1 0.000011000 -0.000043035 -0.000041590 6 1 0.000069393 0.000049497 0.000054349 7 1 -0.000008397 0.000012928 0.000006752 8 1 0.000028624 -0.000000269 0.000009111 9 6 0.000013624 0.000068292 -0.000016646 10 1 0.000007821 -0.000010149 0.000013116 11 1 0.000012466 0.000014531 -0.000006528 12 6 0.000029443 -0.000058757 -0.000016809 13 1 0.000011668 0.000023932 0.000009213 14 1 0.000015405 -0.000026373 -0.000004159 15 1 -0.000093752 0.000000289 0.000103904 16 1 -0.000131334 0.000001636 0.000153323 17 6 0.000043666 -0.000093410 -0.000011194 18 1 -0.000072639 -0.000066768 -0.000095453 19 6 -0.000073156 0.000012851 -0.000047646 20 1 0.000068575 0.000054923 -0.000018677 21 6 0.000076292 -0.000067614 0.000029795 22 6 -0.000017225 0.000087678 -0.000004756 23 8 -0.000058418 0.000029113 -0.000048137 24 8 -0.000013545 0.000009454 0.000002448 25 8 -0.000067308 -0.000067530 -0.000035631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153323 RMS 0.000050647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167226 RMS 0.000037279 Search for a saddle point. Step number 120 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00453 0.00020 0.00175 0.00275 0.00424 Eigenvalues --- 0.00806 0.01059 0.01467 0.01904 0.02087 Eigenvalues --- 0.02148 0.02597 0.03024 0.03089 0.03384 Eigenvalues --- 0.03668 0.03727 0.03842 0.04026 0.04468 Eigenvalues --- 0.04534 0.04848 0.05009 0.05376 0.05564 Eigenvalues --- 0.06068 0.06378 0.06546 0.06792 0.06967 Eigenvalues --- 0.07530 0.07687 0.08410 0.09158 0.09865 Eigenvalues --- 0.10885 0.12458 0.12966 0.14542 0.16295 Eigenvalues --- 0.16896 0.18390 0.21356 0.26128 0.28757 Eigenvalues --- 0.30018 0.31587 0.31707 0.31962 0.32923 Eigenvalues --- 0.33276 0.33698 0.34809 0.35165 0.35369 Eigenvalues --- 0.35763 0.36095 0.37760 0.38487 0.39112 Eigenvalues --- 0.40259 0.46176 0.46538 0.47734 0.49504 Eigenvalues --- 0.59409 0.70298 1.18653 1.19688 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D40 D51 1 0.55690 0.31023 0.25425 0.23991 -0.23972 D49 D42 D50 A18 D78 1 -0.23091 0.22174 -0.19989 -0.19317 -0.12454 RFO step: Lambda0=1.683861108D-07 Lambda=-1.18863658D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00190148 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72408 0.00007 0.00000 -0.00009 -0.00009 2.72399 R2 2.99223 0.00003 0.00000 0.00029 0.00029 2.99252 R3 2.12623 0.00000 0.00000 -0.00005 -0.00005 2.12618 R4 2.11671 -0.00006 0.00000 0.00014 0.00014 2.11685 R5 2.72193 -0.00001 0.00000 -0.00017 -0.00017 2.72177 R6 2.07044 0.00000 0.00000 0.00003 0.00003 2.07047 R7 5.03721 0.00017 0.00000 0.00270 0.00270 5.03991 R8 2.72372 -0.00001 0.00000 -0.00016 -0.00016 2.72356 R9 2.72226 -0.00003 0.00000 -0.00016 -0.00016 2.72210 R10 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 R11 5.05218 0.00004 0.00000 0.00434 0.00434 5.05653 R12 2.12625 0.00000 0.00000 -0.00003 -0.00003 2.12622 R13 2.11619 -0.00001 0.00000 -0.00001 -0.00001 2.11619 R14 2.11469 0.00000 0.00000 0.00000 0.00000 2.11469 R15 2.12608 0.00000 0.00000 -0.00003 -0.00003 2.12604 R16 3.00106 -0.00007 0.00000 0.00033 0.00033 3.00139 R17 2.11483 0.00000 0.00000 -0.00002 -0.00002 2.11481 R18 2.12601 0.00000 0.00000 -0.00002 -0.00002 2.12600 R19 2.05911 0.00000 0.00000 0.00001 0.00001 2.05912 R20 2.56835 0.00008 0.00000 -0.00018 -0.00018 2.56817 R21 2.81999 0.00000 0.00000 0.00007 0.00007 2.82006 R22 2.05910 0.00000 0.00000 0.00002 0.00002 2.05912 R23 2.81980 -0.00001 0.00000 0.00001 0.00001 2.81981 R24 2.66488 0.00000 0.00000 0.00002 0.00002 2.66490 R25 2.30299 0.00000 0.00000 -0.00004 -0.00004 2.30295 R26 2.66475 0.00002 0.00000 -0.00003 -0.00003 2.66471 R27 2.30302 0.00006 0.00000 -0.00003 -0.00003 2.30300 A1 1.96171 -0.00002 0.00000 0.00005 0.00005 1.96176 A2 1.93164 0.00000 0.00000 0.00034 0.00034 1.93198 A3 1.95276 0.00005 0.00000 -0.00026 -0.00026 1.95249 A4 1.81661 0.00003 0.00000 -0.00025 -0.00025 1.81636 A5 1.90960 -0.00004 0.00000 0.00009 0.00009 1.90969 A6 1.88537 -0.00003 0.00000 0.00004 0.00004 1.88541 A7 2.07698 -0.00005 0.00000 0.00052 0.00052 2.07750 A8 2.08787 0.00010 0.00000 -0.00027 -0.00028 2.08759 A9 1.92278 0.00005 0.00000 -0.00226 -0.00226 1.92052 A10 2.11780 -0.00004 0.00000 -0.00027 -0.00027 2.11753 A11 1.68206 0.00002 0.00000 0.00229 0.00229 1.68435 A12 1.07756 -0.00004 0.00000 -0.00116 -0.00116 1.07640 A13 2.07657 -0.00003 0.00000 0.00002 0.00002 2.07659 A14 2.08900 0.00006 0.00000 0.00006 0.00006 2.08906 A15 1.93207 0.00004 0.00000 -0.00023 -0.00023 1.93185 A16 2.11686 -0.00003 0.00000 -0.00012 -0.00012 2.11673 A17 1.67680 0.00001 0.00000 0.00026 0.00026 1.67706 A18 1.06848 -0.00002 0.00000 -0.00121 -0.00121 1.06727 A19 1.96054 0.00000 0.00000 -0.00021 -0.00021 1.96033 A20 1.81824 0.00002 0.00000 -0.00002 -0.00002 1.81822 A21 1.90756 -0.00001 0.00000 -0.00022 -0.00022 1.90734 A22 1.93103 -0.00003 0.00000 -0.00001 -0.00001 1.93102 A23 1.95504 0.00003 0.00000 0.00025 0.00025 1.95529 A24 1.88520 -0.00001 0.00000 0.00021 0.00021 1.88541 A25 1.95773 0.00000 0.00000 -0.00005 -0.00005 1.95768 A26 1.93295 0.00000 0.00000 0.00020 0.00020 1.93315 A27 1.95961 0.00002 0.00000 0.00002 0.00002 1.95963 A28 1.88502 0.00000 0.00000 0.00009 0.00009 1.88511 A29 1.90777 -0.00001 0.00000 -0.00016 -0.00016 1.90762 A30 1.81406 -0.00001 0.00000 -0.00011 -0.00011 1.81395 A31 1.95969 0.00002 0.00000 -0.00016 -0.00016 1.95953 A32 1.95697 -0.00001 0.00000 0.00015 0.00015 1.95712 A33 1.93347 -0.00001 0.00000 0.00010 0.00010 1.93357 A34 1.90872 -0.00001 0.00000 0.00004 0.00004 1.90876 A35 1.81388 -0.00001 0.00000 -0.00017 -0.00017 1.81371 A36 1.88445 0.00000 0.00000 0.00003 0.00003 1.88448 A37 1.37988 0.00003 0.00000 -0.00009 -0.00009 1.37979 A38 1.82970 -0.00008 0.00000 -0.00050 -0.00050 1.82920 A39 1.60641 0.00012 0.00000 0.00030 0.00030 1.60671 A40 2.25888 0.00001 0.00000 0.00012 0.00012 2.25900 A41 2.13866 -0.00001 0.00000 -0.00008 -0.00008 2.13858 A42 1.88228 -0.00001 0.00000 -0.00001 -0.00001 1.88226 A43 1.81207 0.00006 0.00000 0.00016 0.00015 1.81222 A44 1.39000 -0.00008 0.00000 0.00011 0.00011 1.39011 A45 1.61612 0.00005 0.00000 -0.00124 -0.00124 1.61489 A46 2.25942 0.00003 0.00000 -0.00001 -0.00001 2.25941 A47 1.88252 -0.00002 0.00000 0.00007 0.00007 1.88259 A48 2.13761 -0.00001 0.00000 0.00002 0.00002 2.13763 A49 1.89201 0.00003 0.00000 -0.00004 -0.00004 1.89197 A50 2.35408 -0.00003 0.00000 0.00000 0.00000 2.35408 A51 2.03709 0.00000 0.00000 0.00004 0.00004 2.03714 A52 1.89210 0.00001 0.00000 0.00000 0.00000 1.89210 A53 2.35416 -0.00003 0.00000 -0.00004 -0.00004 2.35412 A54 2.03692 0.00002 0.00000 0.00004 0.00004 2.03696 A55 1.87583 -0.00001 0.00000 -0.00001 -0.00001 1.87583 D1 -0.79025 -0.00003 0.00000 0.00252 0.00252 -0.78773 D2 2.31652 -0.00001 0.00000 0.00169 0.00169 2.31821 D3 1.12624 0.00000 0.00000 0.00414 0.00414 1.13038 D4 1.23263 0.00000 0.00000 0.00245 0.00245 1.23508 D5 -1.94379 0.00002 0.00000 0.00163 0.00163 -1.94217 D6 -3.13407 0.00003 0.00000 0.00407 0.00407 -3.13000 D7 -2.94693 -0.00001 0.00000 0.00256 0.00256 -2.94437 D8 0.15984 0.00001 0.00000 0.00174 0.00174 0.16157 D9 -1.03044 0.00002 0.00000 0.00418 0.00418 -1.02626 D10 -0.01691 0.00001 0.00000 -0.00354 -0.00354 -0.02046 D11 2.07380 -0.00001 0.00000 -0.00368 -0.00368 2.07012 D12 -2.19808 -0.00001 0.00000 -0.00355 -0.00355 -2.20164 D13 -2.10796 0.00000 0.00000 -0.00382 -0.00382 -2.11178 D14 -0.01724 -0.00002 0.00000 -0.00396 -0.00396 -0.02120 D15 1.99406 -0.00002 0.00000 -0.00383 -0.00383 1.99022 D16 2.16365 0.00004 0.00000 -0.00378 -0.00378 2.15987 D17 -2.02881 0.00002 0.00000 -0.00392 -0.00392 -2.03273 D18 -0.01751 0.00002 0.00000 -0.00379 -0.00379 -0.02131 D19 2.96287 0.00004 0.00000 0.00008 0.00008 2.96295 D20 -1.21284 0.00003 0.00000 0.00030 0.00030 -1.21254 D21 0.80639 0.00003 0.00000 0.00031 0.00031 0.80670 D22 -0.14328 0.00001 0.00000 0.00091 0.00092 -0.14236 D23 1.96420 0.00001 0.00000 0.00114 0.00114 1.96533 D24 -2.29975 0.00001 0.00000 0.00114 0.00114 -2.29861 D25 0.91568 -0.00001 0.00000 0.00105 0.00105 0.91673 D26 3.02315 -0.00001 0.00000 0.00127 0.00127 3.02443 D27 -1.24079 -0.00001 0.00000 0.00128 0.00128 -1.23951 D28 3.01711 -0.00001 0.00000 -0.00332 -0.00332 3.01379 D29 -1.02918 0.00001 0.00000 -0.00319 -0.00319 -1.03237 D30 0.87439 0.00003 0.00000 -0.00318 -0.00318 0.87121 D31 -1.09999 -0.00005 0.00000 -0.00241 -0.00241 -1.10239 D32 1.13691 -0.00002 0.00000 -0.00228 -0.00228 1.13463 D33 3.04049 -0.00001 0.00000 -0.00227 -0.00227 3.03822 D34 1.03429 -0.00010 0.00000 -0.00378 -0.00378 1.03052 D35 -3.01200 -0.00008 0.00000 -0.00365 -0.00365 -3.01564 D36 -1.10842 -0.00006 0.00000 -0.00364 -0.00364 -1.11206 D37 0.80959 0.00002 0.00000 0.00224 0.00224 0.81182 D38 -1.21422 0.00002 0.00000 0.00240 0.00240 -1.21181 D39 2.96443 0.00003 0.00000 0.00198 0.00198 2.96641 D40 -2.29082 0.00000 0.00000 0.00355 0.00355 -2.28727 D41 1.96857 -0.00001 0.00000 0.00372 0.00372 1.97228 D42 -0.13597 0.00000 0.00000 0.00329 0.00329 -0.13268 D43 -1.10660 0.00001 0.00000 0.00205 0.00205 -1.10455 D44 -3.13040 0.00000 0.00000 0.00222 0.00222 -3.12819 D45 1.04825 0.00001 0.00000 0.00179 0.00179 1.05004 D46 -0.79219 -0.00004 0.00000 0.00059 0.00059 -0.79160 D47 -2.94939 -0.00004 0.00000 0.00054 0.00054 -2.94885 D48 1.22720 -0.00004 0.00000 0.00034 0.00034 1.22754 D49 2.30753 -0.00001 0.00000 -0.00074 -0.00074 2.30679 D50 0.15033 -0.00002 0.00000 -0.00079 -0.00079 0.14955 D51 -1.95626 -0.00001 0.00000 -0.00099 -0.00099 -1.95725 D52 1.26254 -0.00001 0.00000 0.00050 0.00050 1.26304 D53 -0.89466 -0.00001 0.00000 0.00045 0.00045 -0.89420 D54 -3.00125 -0.00001 0.00000 0.00025 0.00025 -3.00100 D55 1.03201 0.00000 0.00000 -0.00155 -0.00155 1.03045 D56 -3.01126 0.00001 0.00000 -0.00155 -0.00155 -3.01281 D57 -0.87227 0.00000 0.00000 -0.00130 -0.00130 -0.87357 D58 -1.13444 0.00002 0.00000 -0.00163 -0.00163 -1.13607 D59 1.10548 0.00003 0.00000 -0.00162 -0.00162 1.10385 D60 -3.03872 0.00002 0.00000 -0.00138 -0.00138 -3.04009 D61 3.01058 0.00006 0.00000 -0.00160 -0.00160 3.00898 D62 -1.03269 0.00007 0.00000 -0.00160 -0.00160 -1.03429 D63 1.10630 0.00005 0.00000 -0.00135 -0.00135 1.10496 D64 -0.01467 0.00000 0.00000 -0.00174 -0.00174 -0.01641 D65 2.16926 0.00000 0.00000 -0.00163 -0.00163 2.16763 D66 -2.10518 0.00000 0.00000 -0.00167 -0.00167 -2.10685 D67 -2.19883 -0.00001 0.00000 -0.00157 -0.00157 -2.20040 D68 -0.01490 0.00000 0.00000 -0.00147 -0.00147 -0.01636 D69 1.99385 -0.00001 0.00000 -0.00150 -0.00150 1.99235 D70 2.07528 0.00000 0.00000 -0.00155 -0.00155 2.07373 D71 -2.02397 0.00000 0.00000 -0.00145 -0.00145 -2.02542 D72 -0.01523 0.00000 0.00000 -0.00148 -0.00148 -0.01671 D73 -0.00241 0.00000 0.00000 0.00168 0.00168 -0.00074 D74 -1.53589 0.00006 0.00000 0.00141 0.00141 -1.53448 D75 1.69705 0.00007 0.00000 0.00041 0.00041 1.69745 D76 1.53198 -0.00002 0.00000 0.00118 0.00118 1.53316 D77 -0.00150 0.00004 0.00000 0.00092 0.00092 -0.00058 D78 -3.05174 0.00004 0.00000 -0.00009 -0.00009 -3.05183 D79 -1.69750 -0.00010 0.00000 0.00154 0.00154 -1.69596 D80 3.05221 -0.00004 0.00000 0.00127 0.00127 3.05348 D81 0.00197 -0.00003 0.00000 0.00026 0.00026 0.00223 D82 -1.86152 0.00007 0.00000 0.00021 0.00021 -1.86131 D83 1.27595 0.00009 0.00000 0.00004 0.00004 1.27599 D84 3.05478 -0.00005 0.00000 0.00012 0.00012 3.05490 D85 -0.09093 -0.00002 0.00000 -0.00005 -0.00005 -0.09098 D86 -0.00630 0.00002 0.00000 -0.00022 -0.00022 -0.00652 D87 3.13117 0.00004 0.00000 -0.00039 -0.00039 3.13078 D88 1.84293 0.00011 0.00000 -0.00048 -0.00048 1.84245 D89 -1.29632 0.00005 0.00000 -0.00053 -0.00053 -1.29685 D90 0.00299 0.00004 0.00000 -0.00023 -0.00023 0.00276 D91 -3.13626 -0.00003 0.00000 -0.00028 -0.00028 -3.13654 D92 -3.05501 0.00004 0.00000 -0.00115 -0.00115 -3.05616 D93 0.08892 -0.00002 0.00000 -0.00120 -0.00120 0.08772 D94 -0.00689 -0.00003 0.00000 0.00009 0.00009 -0.00680 D95 3.13285 0.00003 0.00000 0.00013 0.00013 3.13297 D96 0.00807 0.00001 0.00000 0.00007 0.00007 0.00814 D97 -3.13026 -0.00001 0.00000 0.00020 0.00021 -3.13005 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.010234 0.001800 NO RMS Displacement 0.001902 0.001200 NO Predicted change in Energy=-5.101865D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.706770 -0.796875 -0.664020 2 6 0 1.545674 -1.313473 0.016294 3 6 0 1.588412 1.365949 -0.039668 4 6 0 2.740318 0.786228 -0.683271 5 1 0 3.647854 -1.083779 -0.118166 6 1 0 2.782565 -1.183744 -1.712548 7 1 0 3.680905 1.048733 -0.124393 8 1 0 2.854302 1.140885 -1.739330 9 6 0 1.159340 -0.734790 1.277376 10 1 0 0.152363 -1.088717 1.613526 11 1 0 1.904514 -0.993146 2.079694 12 6 0 1.172268 0.852995 1.240433 13 1 0 0.166441 1.239391 1.542774 14 1 0 1.908476 1.136348 2.042557 15 1 0 1.023860 2.156305 -0.546623 16 1 0 0.956507 -2.111817 -0.448427 17 6 0 -0.666508 -0.643239 -1.314100 18 1 0 -1.074964 -1.312398 -0.557326 19 6 0 -0.652956 0.715278 -1.348406 20 1 0 -1.047900 1.430120 -0.627066 21 6 0 -0.085374 1.134326 -2.663264 22 6 0 -0.105034 -1.138928 -2.604847 23 8 0 0.230588 -0.024903 -3.401531 24 8 0 0.148897 2.204607 -3.196906 25 8 0 0.113444 -2.239019 -3.081587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441473 0.000000 3 C 2.513633 2.680348 0.000000 4 C 1.583576 2.515017 1.441245 0.000000 5 H 1.125126 2.118962 3.201349 2.154041 0.000000 6 H 1.120189 2.129700 3.274975 2.223058 1.816802 7 H 2.155552 3.187323 2.118097 1.125148 2.132778 8 H 2.221030 3.289164 2.131193 1.119837 2.864791 9 C 2.483427 1.440297 2.516310 2.942299 2.874375 10 H 3.434732 2.131427 3.289479 3.935505 3.900928 11 H 2.865327 2.118724 3.186997 3.390975 2.806785 12 C 2.950205 2.516254 1.440471 2.482715 3.424239 13 H 3.933140 3.278649 2.131230 3.432998 4.502897 14 H 3.420553 3.199842 2.119156 2.871355 3.552904 15 H 3.401065 3.553664 1.095620 2.200457 4.191309 16 H 2.199767 1.095644 3.558265 3.411129 2.899876 17 C 3.438780 2.667004 3.278059 3.748037 4.498672 18 H 3.818201 2.682683 3.812491 4.356199 4.748699 19 C 3.747366 3.288193 2.675798 3.458576 4.821521 20 H 4.365595 3.829862 2.701720 3.842961 5.350586 21 C 3.939871 3.978954 3.120651 3.467864 5.033340 22 C 3.433665 3.102529 3.965137 3.936332 4.502310 23 O 3.771125 3.882189 3.883333 3.787561 4.855864 24 O 4.686909 4.965131 3.569831 3.878868 5.703930 25 O 3.827499 3.536211 4.942125 4.669530 4.754839 6 7 8 9 10 6 H 0.000000 7 H 2.883262 0.000000 8 H 2.325890 1.816531 0.000000 9 C 3.431627 3.391784 3.935933 0.000000 10 H 4.241433 4.476568 4.849046 1.119046 0.000000 11 H 3.897229 3.490392 4.476732 1.125053 1.815620 12 C 3.932106 2.862573 3.433818 1.588268 2.224781 13 H 4.828333 3.894516 4.243408 2.225686 2.329225 14 H 4.499741 2.800867 3.898369 2.155890 2.866864 15 H 3.950740 2.909448 2.409180 3.421076 3.994485 16 H 2.407033 4.185262 3.980971 2.217147 2.438244 17 C 3.513831 4.814371 3.969890 3.171411 3.072457 18 H 4.028848 5.327351 4.780676 2.948200 2.503791 19 C 3.942295 4.515723 3.554550 3.504547 3.560334 20 H 4.762669 4.770716 4.067919 3.631204 3.578466 21 C 3.808200 4.542912 3.081460 4.535588 4.825907 22 C 3.022654 5.027112 3.834624 4.102881 4.226518 23 O 3.272333 4.878219 3.317507 4.822727 5.127243 24 O 4.540974 4.821977 3.251961 5.447958 5.829772 25 O 3.179950 5.681645 4.553868 4.728337 4.834129 11 12 13 14 15 11 H 0.000000 12 C 2.156103 0.000000 13 H 2.879826 1.119107 0.000000 14 H 2.129821 1.125030 1.815237 0.000000 15 H 4.194297 2.216801 2.437514 2.920053 0.000000 16 H 2.922591 3.418905 3.977396 4.202597 4.269783 17 C 4.272051 3.485032 3.521339 4.589620 3.359138 18 H 3.991627 3.601516 3.530316 4.653672 4.054266 19 C 4.605565 3.170567 3.050414 4.270463 2.351834 20 H 4.681400 2.958001 2.493834 3.994163 2.196816 21 C 5.566097 4.110920 4.214879 5.110792 2.599040 22 C 5.099457 4.515023 4.788827 5.552429 4.045893 23 O 5.812344 4.817188 5.103794 5.813941 3.679327 24 O 6.414851 4.750170 4.836994 5.629322 2.791396 25 O 5.603477 5.418627 5.786784 6.393129 5.154976 16 17 18 19 20 16 H 0.000000 17 C 2.353782 0.000000 18 H 2.185820 1.089640 0.000000 19 C 3.375322 1.359018 2.217062 0.000000 20 H 4.073681 2.217271 2.743537 1.089638 0.000000 21 C 4.065522 2.306014 3.376495 1.492181 2.271575 22 C 2.592978 1.492310 2.272267 2.305850 3.376480 23 O 3.688224 2.354674 3.384023 2.354537 3.383679 24 O 5.180529 3.509995 4.564486 2.505598 2.938746 25 O 2.767755 2.505764 2.939870 3.509866 4.564644 21 22 23 24 25 21 C 0.000000 22 C 2.274089 0.000000 23 O 1.410207 1.410106 0.000000 24 O 1.218670 3.405031 2.240370 0.000000 25 O 3.404994 1.218694 2.240178 4.445263 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357518 0.795488 1.449339 2 6 0 1.426346 1.333886 0.113960 3 6 0 1.412789 -1.346346 0.134865 4 6 0 1.365589 -0.788010 1.462729 5 1 0 2.272399 1.078675 2.039853 6 1 0 0.458157 1.168010 2.003595 7 1 0 2.295213 -1.053979 2.038069 8 1 0 0.481636 -1.157435 2.042547 9 6 0 2.373349 0.775820 -0.816740 10 1 0 2.208039 1.145414 -1.859973 11 1 0 3.426453 1.035968 -0.518345 12 6 0 2.356270 -0.812353 -0.813635 13 1 0 2.166023 -1.183418 -1.852151 14 1 0 3.408440 -1.093734 -0.531757 15 1 0 0.708275 -2.136680 -0.146942 16 1 0 0.738246 2.132839 -0.183747 17 6 0 -0.766272 0.671783 -1.252405 18 1 0 -0.285265 1.355168 -1.951644 19 6 0 -0.782140 -0.687128 -1.246299 20 1 0 -0.317862 -1.388149 -1.939355 21 6 0 -1.687633 -1.129390 -0.145804 22 6 0 -1.658800 1.144502 -0.153806 23 8 0 -2.205924 0.016631 0.491920 24 8 0 -2.047769 -2.209005 0.289960 25 8 0 -1.989038 2.235850 0.276448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1489022 0.7178693 0.5897266 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.1188427405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000402 0.000115 -0.000101 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.698920013650E-02 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029365 -0.000041898 0.000051083 2 6 0.000160174 -0.000004280 -0.000036178 3 6 0.000026875 0.000042581 -0.000042769 4 6 0.000010446 0.000060461 0.000004520 5 1 0.000010281 -0.000040814 -0.000039519 6 1 0.000076940 0.000056553 0.000084073 7 1 -0.000002882 0.000011296 0.000000235 8 1 0.000028504 -0.000005172 0.000024706 9 6 0.000008359 0.000064634 -0.000030663 10 1 0.000010494 -0.000011459 0.000016888 11 1 0.000017979 0.000018790 -0.000012414 12 6 0.000042803 -0.000073499 -0.000009337 13 1 0.000010392 0.000022472 0.000003507 14 1 0.000012129 -0.000030260 -0.000000554 15 1 -0.000110459 -0.000008498 0.000097498 16 1 -0.000148380 0.000024091 0.000142119 17 6 -0.000007942 -0.000081976 -0.000024264 18 1 -0.000062919 -0.000061319 -0.000084501 19 6 -0.000120594 0.000019041 -0.000039495 20 1 0.000074368 0.000061824 -0.000025141 21 6 0.000080503 -0.000081136 0.000027123 22 6 -0.000006441 0.000071070 -0.000003355 23 8 -0.000060100 0.000035597 -0.000055260 24 8 -0.000011277 0.000021057 -0.000009071 25 8 -0.000068616 -0.000069157 -0.000039232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160174 RMS 0.000055232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207731 RMS 0.000040446 Search for a saddle point. Step number 121 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00450 0.00031 0.00175 0.00309 0.00443 Eigenvalues --- 0.00783 0.01061 0.01465 0.01892 0.02076 Eigenvalues --- 0.02120 0.02595 0.03012 0.03089 0.03384 Eigenvalues --- 0.03668 0.03727 0.03842 0.04023 0.04467 Eigenvalues --- 0.04534 0.04843 0.05004 0.05372 0.05552 Eigenvalues --- 0.06066 0.06378 0.06546 0.06779 0.06962 Eigenvalues --- 0.07530 0.07681 0.08399 0.09142 0.09860 Eigenvalues --- 0.10880 0.12448 0.12967 0.14541 0.16259 Eigenvalues --- 0.16871 0.18381 0.21220 0.26080 0.28756 Eigenvalues --- 0.29779 0.31581 0.31704 0.31962 0.32869 Eigenvalues --- 0.33192 0.33691 0.34789 0.35154 0.35368 Eigenvalues --- 0.35747 0.36060 0.37759 0.38415 0.39073 Eigenvalues --- 0.40119 0.46072 0.46537 0.47723 0.49213 Eigenvalues --- 0.59395 0.70212 1.18647 1.19648 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D40 D51 1 0.54622 0.30643 0.27086 0.25477 -0.24132 D42 D49 D50 A18 D78 1 0.23748 -0.23017 -0.20083 -0.18637 -0.11828 RFO step: Lambda0=9.264065341D-08 Lambda=-3.75990961D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00512721 RMS(Int)= 0.00001368 Iteration 2 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000487 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72399 0.00006 0.00000 0.00017 0.00017 2.72416 R2 2.99252 0.00004 0.00000 -0.00019 -0.00019 2.99233 R3 2.12618 0.00000 0.00000 -0.00001 -0.00001 2.12617 R4 2.11685 -0.00009 0.00000 -0.00003 -0.00003 2.11682 R5 2.72177 -0.00003 0.00000 0.00022 0.00022 2.72199 R6 2.07047 0.00000 0.00000 0.00003 0.00003 2.07049 R7 5.03991 0.00021 0.00000 -0.00011 -0.00011 5.03980 R8 2.72356 0.00000 0.00000 0.00017 0.00017 2.72373 R9 2.72210 -0.00003 0.00000 0.00050 0.00049 2.72259 R10 2.07042 0.00001 0.00000 -0.00010 -0.00010 2.07032 R11 5.05653 0.00008 0.00000 -0.00779 -0.00779 5.04873 R12 2.12622 0.00000 0.00000 0.00007 0.00007 2.12629 R13 2.11619 -0.00002 0.00000 -0.00010 -0.00010 2.11609 R14 2.11469 0.00000 0.00000 -0.00002 -0.00002 2.11467 R15 2.12604 0.00000 0.00000 0.00008 0.00008 2.12612 R16 3.00139 -0.00008 0.00000 -0.00092 -0.00093 3.00046 R17 2.11481 0.00000 0.00000 0.00004 0.00004 2.11484 R18 2.12600 0.00000 0.00000 0.00009 0.00009 2.12609 R19 2.05912 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.56817 0.00009 0.00000 0.00053 0.00054 2.56871 R21 2.82006 0.00001 0.00000 -0.00015 -0.00015 2.81990 R22 2.05912 0.00000 0.00000 -0.00001 -0.00001 2.05911 R23 2.81981 0.00001 0.00000 -0.00007 -0.00007 2.81974 R24 2.66490 0.00000 0.00000 -0.00004 -0.00004 2.66486 R25 2.30295 0.00002 0.00000 0.00007 0.00007 2.30302 R26 2.66471 0.00003 0.00000 -0.00001 -0.00001 2.66471 R27 2.30300 0.00007 0.00000 0.00003 0.00003 2.30303 A1 1.96176 -0.00002 0.00000 -0.00012 -0.00014 1.96162 A2 1.93198 0.00000 0.00000 0.00038 0.00038 1.93236 A3 1.95249 0.00006 0.00000 -0.00007 -0.00006 1.95243 A4 1.81636 0.00004 0.00000 0.00028 0.00029 1.81665 A5 1.90969 -0.00004 0.00000 0.00035 0.00036 1.91005 A6 1.88541 -0.00004 0.00000 -0.00083 -0.00084 1.88458 A7 2.07750 -0.00006 0.00000 0.00035 0.00034 2.07785 A8 2.08759 0.00011 0.00000 0.00109 0.00109 2.08868 A9 1.92052 0.00006 0.00000 -0.00260 -0.00261 1.91791 A10 2.11753 -0.00005 0.00000 -0.00148 -0.00148 2.11604 A11 1.68435 0.00001 0.00000 0.00270 0.00271 1.68705 A12 1.07640 -0.00004 0.00000 -0.00189 -0.00188 1.07452 A13 2.07659 -0.00005 0.00000 -0.00117 -0.00117 2.07542 A14 2.08906 0.00007 0.00000 0.00142 0.00140 2.09046 A15 1.93185 0.00005 0.00000 0.00406 0.00405 1.93590 A16 2.11673 -0.00003 0.00000 -0.00007 -0.00007 2.11666 A17 1.67706 0.00000 0.00000 -0.00339 -0.00339 1.67368 A18 1.06727 -0.00002 0.00000 0.00385 0.00385 1.07112 A19 1.96033 0.00000 0.00000 -0.00015 -0.00017 1.96016 A20 1.81822 0.00002 0.00000 0.00039 0.00040 1.81862 A21 1.90734 -0.00002 0.00000 -0.00064 -0.00063 1.90672 A22 1.93102 -0.00002 0.00000 -0.00076 -0.00076 1.93026 A23 1.95529 0.00003 0.00000 0.00103 0.00104 1.95633 A24 1.88541 -0.00001 0.00000 0.00007 0.00006 1.88547 A25 1.95768 0.00000 0.00000 0.00010 0.00011 1.95779 A26 1.93315 -0.00001 0.00000 -0.00060 -0.00060 1.93255 A27 1.95963 0.00002 0.00000 0.00003 0.00002 1.95965 A28 1.88511 0.00001 0.00000 0.00003 0.00003 1.88514 A29 1.90762 -0.00001 0.00000 0.00000 0.00001 1.90763 A30 1.81395 -0.00001 0.00000 0.00046 0.00046 1.81441 A31 1.95953 0.00002 0.00000 -0.00001 -0.00002 1.95951 A32 1.95712 -0.00001 0.00000 -0.00020 -0.00019 1.95693 A33 1.93357 0.00000 0.00000 -0.00019 -0.00019 1.93338 A34 1.90876 -0.00001 0.00000 0.00081 0.00082 1.90958 A35 1.81371 -0.00001 0.00000 -0.00013 -0.00013 1.81358 A36 1.88448 0.00000 0.00000 -0.00028 -0.00028 1.88420 A37 1.37979 0.00003 0.00000 0.00123 0.00124 1.38103 A38 1.82920 -0.00008 0.00000 -0.00382 -0.00383 1.82537 A39 1.60671 0.00012 0.00000 0.00527 0.00528 1.61198 A40 2.25900 0.00001 0.00000 0.00050 0.00050 2.25951 A41 2.13858 -0.00001 0.00000 -0.00072 -0.00073 2.13784 A42 1.88226 -0.00001 0.00000 0.00000 0.00000 1.88226 A43 1.81222 0.00005 0.00000 0.00401 0.00401 1.81623 A44 1.39011 -0.00008 0.00000 -0.00253 -0.00253 1.38758 A45 1.61489 0.00005 0.00000 -0.00031 -0.00031 1.61458 A46 2.25941 0.00003 0.00000 0.00011 0.00012 2.25953 A47 1.88259 -0.00002 0.00000 -0.00021 -0.00022 1.88237 A48 2.13763 -0.00001 0.00000 0.00002 0.00002 2.13765 A49 1.89197 0.00003 0.00000 0.00018 0.00018 1.89215 A50 2.35408 -0.00002 0.00000 -0.00020 -0.00020 2.35388 A51 2.03714 -0.00001 0.00000 0.00002 0.00002 2.03715 A52 1.89210 0.00001 0.00000 0.00008 0.00008 1.89218 A53 2.35412 -0.00003 0.00000 -0.00017 -0.00017 2.35395 A54 2.03696 0.00002 0.00000 0.00009 0.00009 2.03704 A55 1.87583 -0.00001 0.00000 -0.00005 -0.00005 1.87577 D1 -0.78773 -0.00004 0.00000 0.00667 0.00667 -0.78106 D2 2.31821 -0.00002 0.00000 0.00524 0.00524 2.32345 D3 1.13038 -0.00002 0.00000 0.00847 0.00847 1.13884 D4 1.23508 0.00000 0.00000 0.00719 0.00719 1.24227 D5 -1.94217 0.00002 0.00000 0.00576 0.00576 -1.93641 D6 -3.13000 0.00002 0.00000 0.00899 0.00899 -3.12101 D7 -2.94437 -0.00001 0.00000 0.00634 0.00635 -2.93802 D8 0.16157 0.00001 0.00000 0.00492 0.00492 0.16649 D9 -1.02626 0.00001 0.00000 0.00815 0.00815 -1.01812 D10 -0.02046 0.00001 0.00000 -0.01166 -0.01166 -0.03212 D11 2.07012 0.00000 0.00000 -0.01242 -0.01242 2.05770 D12 -2.20164 -0.00001 0.00000 -0.01243 -0.01242 -2.21406 D13 -2.11178 0.00000 0.00000 -0.01223 -0.01223 -2.12401 D14 -0.02120 -0.00001 0.00000 -0.01298 -0.01298 -0.03419 D15 1.99022 -0.00002 0.00000 -0.01299 -0.01299 1.97723 D16 2.15987 0.00004 0.00000 -0.01157 -0.01157 2.14830 D17 -2.03273 0.00003 0.00000 -0.01233 -0.01233 -2.04506 D18 -0.02131 0.00002 0.00000 -0.01233 -0.01233 -0.03364 D19 2.96295 0.00004 0.00000 0.00397 0.00397 2.96692 D20 -1.21254 0.00004 0.00000 0.00366 0.00366 -1.20888 D21 0.80670 0.00004 0.00000 0.00387 0.00387 0.81057 D22 -0.14236 0.00002 0.00000 0.00537 0.00537 -0.13699 D23 1.96533 0.00002 0.00000 0.00506 0.00506 1.97039 D24 -2.29861 0.00002 0.00000 0.00526 0.00526 -2.29334 D25 0.91673 -0.00002 0.00000 0.00515 0.00515 0.92188 D26 3.02443 -0.00002 0.00000 0.00484 0.00484 3.02927 D27 -1.23951 -0.00002 0.00000 0.00504 0.00505 -1.23447 D28 3.01379 0.00000 0.00000 -0.00596 -0.00595 3.00784 D29 -1.03237 0.00002 0.00000 -0.00507 -0.00505 -1.03742 D30 0.87121 0.00004 0.00000 -0.00403 -0.00402 0.86719 D31 -1.10239 -0.00004 0.00000 -0.00517 -0.00517 -1.10756 D32 1.13463 -0.00002 0.00000 -0.00428 -0.00427 1.13036 D33 3.03822 0.00000 0.00000 -0.00324 -0.00324 3.03497 D34 1.03052 -0.00010 0.00000 -0.00802 -0.00802 1.02249 D35 -3.01564 -0.00007 0.00000 -0.00713 -0.00713 -3.02277 D36 -1.11206 -0.00006 0.00000 -0.00609 -0.00610 -1.11816 D37 0.81182 0.00003 0.00000 0.00746 0.00746 0.81929 D38 -1.21181 0.00002 0.00000 0.00756 0.00756 -1.20426 D39 2.96641 0.00003 0.00000 0.00730 0.00730 2.97371 D40 -2.28727 0.00000 0.00000 0.00300 0.00300 -2.28427 D41 1.97228 -0.00001 0.00000 0.00309 0.00310 1.97538 D42 -0.13268 0.00000 0.00000 0.00284 0.00284 -0.12984 D43 -1.10455 0.00001 0.00000 0.00961 0.00961 -1.09494 D44 -3.12819 0.00000 0.00000 0.00970 0.00971 -3.11848 D45 1.05004 0.00001 0.00000 0.00944 0.00945 1.05949 D46 -0.79160 -0.00005 0.00000 0.00298 0.00298 -0.78862 D47 -2.94885 -0.00005 0.00000 0.00206 0.00206 -2.94678 D48 1.22754 -0.00005 0.00000 0.00269 0.00269 1.23023 D49 2.30679 -0.00002 0.00000 0.00755 0.00755 2.31434 D50 0.14955 -0.00002 0.00000 0.00663 0.00663 0.15618 D51 -1.95725 -0.00002 0.00000 0.00726 0.00726 -1.95000 D52 1.26304 0.00000 0.00000 0.00512 0.00511 1.26816 D53 -0.89420 0.00000 0.00000 0.00420 0.00419 -0.89001 D54 -3.00100 0.00000 0.00000 0.00482 0.00482 -2.99618 D55 1.03045 -0.00001 0.00000 -0.00584 -0.00586 1.02460 D56 -3.01281 0.00001 0.00000 -0.00631 -0.00632 -3.01913 D57 -0.87357 0.00000 0.00000 -0.00607 -0.00608 -0.87965 D58 -1.13607 0.00002 0.00000 -0.00428 -0.00428 -1.14035 D59 1.10385 0.00004 0.00000 -0.00475 -0.00475 1.09910 D60 -3.04009 0.00003 0.00000 -0.00450 -0.00451 -3.04460 D61 3.00898 0.00005 0.00000 -0.00531 -0.00531 3.00367 D62 -1.03429 0.00007 0.00000 -0.00578 -0.00578 -1.04006 D63 1.10496 0.00005 0.00000 -0.00554 -0.00553 1.09942 D64 -0.01641 0.00000 0.00000 -0.00788 -0.00788 -0.02429 D65 2.16763 0.00000 0.00000 -0.00753 -0.00753 2.16010 D66 -2.10685 0.00000 0.00000 -0.00757 -0.00756 -2.11441 D67 -2.20040 0.00000 0.00000 -0.00804 -0.00804 -2.20844 D68 -0.01636 -0.00001 0.00000 -0.00769 -0.00769 -0.02405 D69 1.99235 -0.00001 0.00000 -0.00772 -0.00772 1.98463 D70 2.07373 0.00000 0.00000 -0.00831 -0.00831 2.06542 D71 -2.02542 0.00000 0.00000 -0.00796 -0.00796 -2.03338 D72 -0.01671 -0.00001 0.00000 -0.00799 -0.00799 -0.02470 D73 -0.00074 0.00000 0.00000 0.00344 0.00344 0.00271 D74 -1.53448 0.00006 0.00000 0.00348 0.00348 -1.53100 D75 1.69745 0.00007 0.00000 0.00447 0.00447 1.70193 D76 1.53316 -0.00003 0.00000 0.00207 0.00207 1.53524 D77 -0.00058 0.00003 0.00000 0.00211 0.00211 0.00153 D78 -3.05183 0.00004 0.00000 0.00310 0.00310 -3.04873 D79 -1.69596 -0.00010 0.00000 -0.00096 -0.00096 -1.69692 D80 3.05348 -0.00004 0.00000 -0.00092 -0.00092 3.05256 D81 0.00223 -0.00003 0.00000 0.00007 0.00007 0.00230 D82 -1.86131 0.00006 0.00000 0.00181 0.00181 -1.85950 D83 1.27599 0.00009 0.00000 0.00231 0.00231 1.27830 D84 3.05490 -0.00005 0.00000 -0.00312 -0.00312 3.05178 D85 -0.09098 -0.00002 0.00000 -0.00262 -0.00262 -0.09360 D86 -0.00652 0.00001 0.00000 -0.00042 -0.00042 -0.00694 D87 3.13078 0.00005 0.00000 0.00009 0.00008 3.13087 D88 1.84245 0.00011 0.00000 0.00441 0.00441 1.84685 D89 -1.29685 0.00004 0.00000 0.00394 0.00394 -1.29291 D90 0.00276 0.00004 0.00000 0.00030 0.00030 0.00306 D91 -3.13654 -0.00003 0.00000 -0.00017 -0.00017 -3.13671 D92 -3.05616 0.00004 0.00000 0.00120 0.00120 -3.05496 D93 0.08772 -0.00002 0.00000 0.00073 0.00073 0.08846 D94 -0.00680 -0.00003 0.00000 -0.00055 -0.00056 -0.00736 D95 3.13297 0.00002 0.00000 -0.00018 -0.00019 3.13279 D96 0.00814 0.00001 0.00000 0.00060 0.00060 0.00874 D97 -3.13005 -0.00001 0.00000 0.00020 0.00020 -3.12985 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.022665 0.001800 NO RMS Displacement 0.005127 0.001200 NO Predicted change in Energy=-1.840388D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.705359 -0.797496 -0.665813 2 6 0 1.545909 -1.313009 0.018314 3 6 0 1.588273 1.366071 -0.042389 4 6 0 2.743238 0.785463 -0.679881 5 1 0 3.648423 -1.089187 -0.125959 6 1 0 2.775203 -1.181397 -1.715829 7 1 0 3.680133 1.044177 -0.113015 8 1 0 2.866296 1.142391 -1.734100 9 6 0 1.161957 -0.732089 1.279230 10 1 0 0.157635 -1.088867 1.620237 11 1 0 1.911314 -0.985823 2.079179 12 6 0 1.168700 0.855128 1.237691 13 1 0 0.160456 1.239249 1.534906 14 1 0 1.900686 1.143630 2.041906 15 1 0 1.026625 2.157535 -0.550721 16 1 0 0.954335 -2.111527 -0.443069 17 6 0 -0.665349 -0.646613 -1.315425 18 1 0 -1.074759 -1.317890 -0.561044 19 6 0 -0.650304 0.712263 -1.345905 20 1 0 -1.043244 1.425594 -0.621988 21 6 0 -0.085619 1.134080 -2.661081 22 6 0 -0.107731 -1.139240 -2.608919 23 8 0 0.226698 -0.023412 -3.403572 24 8 0 0.148396 2.205627 -3.192369 25 8 0 0.108136 -2.238321 -3.089206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441565 0.000000 3 C 2.513476 2.680102 0.000000 4 C 1.583475 2.514887 1.441335 0.000000 5 H 1.125120 2.119311 3.206166 2.154183 0.000000 6 H 1.120175 2.129727 3.270902 2.223229 1.816233 7 H 2.155813 3.182528 2.117660 1.125186 2.133639 8 H 2.220428 3.292926 2.131962 1.119785 2.859682 9 C 2.483860 1.440415 2.516087 2.939648 2.878296 10 H 3.435378 2.131596 3.292077 3.935607 3.903179 11 H 2.863731 2.118428 3.183836 3.382597 2.809068 12 C 2.952257 2.515946 1.440732 2.482158 3.433501 13 H 3.932941 3.276209 2.131338 3.432487 4.510654 14 H 3.427421 3.202478 2.119285 2.871638 3.569271 15 H 3.400530 3.555015 1.095566 2.201369 4.194694 16 H 2.200541 1.095658 3.557543 3.413035 2.898940 17 C 3.436050 2.666946 3.278770 3.751429 4.496591 18 H 3.817209 2.683949 3.816332 4.360656 4.748690 19 C 3.741975 3.284230 2.671675 3.459057 4.817941 20 H 4.358450 3.822780 2.695248 3.840647 5.346206 21 C 3.937213 3.978603 3.116614 3.471184 5.031186 22 C 3.435976 3.109192 3.967378 3.943817 4.502921 23 O 3.773367 3.887503 3.883568 3.795490 4.856628 24 O 4.684047 4.964104 3.563773 3.881065 5.701655 25 O 3.833325 3.546840 4.946266 4.678876 4.757623 6 7 8 9 10 6 H 0.000000 7 H 2.888095 0.000000 8 H 2.325645 1.816561 0.000000 9 C 3.431445 3.381520 3.936826 0.000000 10 H 4.241410 4.467889 4.854579 1.119035 0.000000 11 H 3.897004 3.472079 4.470165 1.125093 1.815664 12 C 3.930848 2.857874 3.434515 1.587775 2.224345 13 H 4.823246 3.891250 4.244685 2.225881 2.329681 14 H 4.504565 2.796427 3.897515 2.155393 2.863578 15 H 3.945056 2.910715 2.411492 3.423005 4.000916 16 H 2.408448 4.182987 3.988777 2.216364 2.436759 17 C 3.504813 4.815369 3.980998 3.174679 3.080747 18 H 4.021737 5.328142 4.791760 2.955109 2.515797 19 C 3.931525 4.514740 3.564012 3.501682 3.562981 20 H 4.751150 4.766008 4.074494 3.623968 3.576619 21 C 3.799900 4.547704 3.094053 4.534874 4.830151 22 C 3.018393 5.034358 3.849154 4.110424 4.237773 23 O 3.268683 4.888121 3.333724 4.827584 5.136012 24 O 4.533456 4.827480 3.262515 5.445427 5.832235 25 O 3.180645 5.691368 4.568695 4.739463 4.847943 11 12 13 14 15 11 H 0.000000 12 C 2.156079 0.000000 13 H 2.883172 1.119125 0.000000 14 H 2.129806 1.125077 1.815102 0.000000 15 H 4.192821 2.216951 2.437896 2.917825 0.000000 16 H 2.923140 3.416424 3.971187 4.203181 4.271031 17 C 4.275229 3.483873 3.516079 4.589246 3.363153 18 H 3.999709 3.604243 3.529550 4.657007 4.061343 19 C 4.601802 3.162935 3.038769 4.262733 2.352280 20 H 4.673398 2.945596 2.477056 3.980272 2.196628 21 C 5.563434 4.105065 4.204512 5.105251 2.595798 22 C 5.106695 4.516990 4.785438 5.556565 4.048662 23 O 5.815902 4.816693 5.097770 5.815278 3.679017 24 O 6.409559 4.742394 4.825055 5.621031 2.784224 25 O 5.615372 5.423677 5.786073 6.401496 5.158593 16 17 18 19 20 16 H 0.000000 17 C 2.351670 0.000000 18 H 2.181972 1.089643 0.000000 19 C 3.371019 1.359301 2.217587 0.000000 20 H 4.066148 2.217590 2.744343 1.089633 0.000000 21 C 4.066332 2.306024 3.376495 1.492142 2.271548 22 C 2.600814 1.492228 2.271751 2.306004 3.376604 23 O 3.695167 2.354673 3.383701 2.354643 3.383723 24 O 5.181314 3.510039 4.564555 2.505492 2.938591 25 O 2.781038 2.505616 2.939054 3.510025 4.564769 21 22 23 24 25 21 C 0.000000 22 C 2.274026 0.000000 23 O 1.410185 1.410102 0.000000 24 O 1.218705 3.405019 2.240391 0.000000 25 O 3.404985 1.218710 2.240247 4.445328 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.354680 0.799317 1.448728 2 6 0 1.425781 1.336910 0.113046 3 6 0 1.414217 -1.343072 0.135644 4 6 0 1.373110 -0.783982 1.463491 5 1 0 2.264689 1.089318 2.043437 6 1 0 0.450657 1.166740 1.998759 7 1 0 2.308992 -1.043827 2.031512 8 1 0 0.496118 -1.157877 2.050862 9 6 0 2.374655 0.778887 -0.815956 10 1 0 2.213509 1.151046 -1.858918 11 1 0 3.427127 1.036820 -0.513289 12 6 0 2.354425 -0.808759 -0.816315 13 1 0 2.158911 -1.177991 -1.854527 14 1 0 3.407351 -1.092730 -0.539718 15 1 0 0.711575 -2.136220 -0.142700 16 1 0 0.737511 2.134492 -0.187973 17 6 0 -0.768451 0.673459 -1.249959 18 1 0 -0.291964 1.360117 -1.949088 19 6 0 -0.776999 -0.685804 -1.244362 20 1 0 -0.308172 -1.384151 -1.937047 21 6 0 -1.682533 -1.133026 -0.145959 22 6 0 -1.665789 1.140928 -0.153144 23 8 0 -2.208670 0.009961 0.490737 24 8 0 -2.037923 -2.214747 0.288574 25 8 0 -2.002768 2.230425 0.276615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1492252 0.7173656 0.5892952 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0785949981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000110 -0.000078 -0.001393 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699029799625E-02 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021854 -0.000019313 0.000059466 2 6 -0.000017750 -0.000011770 -0.000042228 3 6 0.000058700 0.000074526 0.000069408 4 6 -0.000034011 0.000035532 -0.000042151 5 1 -0.000000287 -0.000008958 -0.000000554 6 1 0.000036132 0.000017230 0.000047446 7 1 0.000001308 -0.000000342 -0.000001166 8 1 -0.000019648 0.000017342 0.000042543 9 6 0.000078938 -0.000019631 -0.000015141 10 1 0.000002309 0.000005308 -0.000000186 11 1 0.000004210 0.000004157 -0.000000743 12 6 0.000063909 -0.000008032 -0.000038517 13 1 0.000005088 0.000003710 0.000005997 14 1 0.000001223 -0.000012065 0.000003444 15 1 -0.000055140 -0.000025109 0.000026977 16 1 -0.000006270 -0.000015443 0.000051122 17 6 -0.000044386 0.000117637 0.000000958 18 1 -0.000021639 0.000005276 -0.000025574 19 6 -0.000060947 -0.000207982 -0.000043357 20 1 0.000039613 0.000039779 -0.000034222 21 6 0.000055925 -0.000018896 0.000001883 22 6 0.000006454 0.000046900 0.000010749 23 8 -0.000019663 0.000019404 -0.000033559 24 8 -0.000008433 -0.000002651 -0.000011275 25 8 -0.000043779 -0.000036609 -0.000031318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207982 RMS 0.000042183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114265 RMS 0.000023950 Search for a saddle point. Step number 122 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00440 0.00012 0.00203 0.00400 0.00472 Eigenvalues --- 0.00768 0.01062 0.01465 0.01884 0.02061 Eigenvalues --- 0.02110 0.02594 0.03006 0.03090 0.03383 Eigenvalues --- 0.03667 0.03727 0.03841 0.04023 0.04467 Eigenvalues --- 0.04533 0.04840 0.05002 0.05370 0.05548 Eigenvalues --- 0.06065 0.06377 0.06545 0.06773 0.06959 Eigenvalues --- 0.07530 0.07678 0.08383 0.09131 0.09855 Eigenvalues --- 0.10867 0.12440 0.12964 0.14535 0.16223 Eigenvalues --- 0.16855 0.18368 0.21132 0.26040 0.28753 Eigenvalues --- 0.29617 0.31577 0.31702 0.31961 0.32817 Eigenvalues --- 0.33153 0.33688 0.34775 0.35147 0.35367 Eigenvalues --- 0.35736 0.36041 0.37759 0.38362 0.39047 Eigenvalues --- 0.40042 0.46006 0.46535 0.47705 0.49068 Eigenvalues --- 0.59382 0.70165 1.18642 1.19625 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 D40 1 0.49404 0.29924 0.26655 -0.24944 0.24551 D42 D49 D50 A18 D62 1 0.23426 -0.23351 -0.20769 -0.15875 -0.12814 RFO step: Lambda0=4.443029294D-07 Lambda=-3.84761544D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01268995 RMS(Int)= 0.00009940 Iteration 2 RMS(Cart)= 0.00012016 RMS(Int)= 0.00002721 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72416 -0.00002 0.00000 -0.00033 -0.00033 2.72383 R2 2.99233 0.00003 0.00000 0.00019 0.00019 2.99252 R3 2.12617 0.00000 0.00000 0.00002 0.00002 2.12619 R4 2.11682 -0.00005 0.00000 -0.00029 -0.00029 2.11653 R5 2.72199 -0.00004 0.00000 0.00015 0.00015 2.72214 R6 2.07049 -0.00001 0.00000 0.00000 0.00000 2.07049 R7 5.03980 0.00011 0.00000 0.00327 0.00327 5.04307 R8 2.72373 -0.00006 0.00000 0.00013 0.00013 2.72386 R9 2.72259 -0.00004 0.00000 -0.00044 -0.00044 2.72215 R10 2.07032 0.00000 0.00000 0.00004 0.00004 2.07036 R11 5.04873 0.00007 0.00000 -0.00201 -0.00200 5.04673 R12 2.12629 0.00000 0.00000 -0.00002 -0.00002 2.12627 R13 2.11609 -0.00004 0.00000 0.00026 0.00026 2.11635 R14 2.11467 0.00000 0.00000 0.00017 0.00017 2.11484 R15 2.12612 0.00000 0.00000 -0.00008 -0.00008 2.12604 R16 3.00046 0.00000 0.00000 0.00043 0.00043 3.00089 R17 2.11484 0.00000 0.00000 -0.00018 -0.00018 2.11466 R18 2.12609 0.00000 0.00000 0.00002 0.00002 2.12611 R19 2.05913 -0.00001 0.00000 0.00001 0.00001 2.05914 R20 2.56871 -0.00010 0.00000 -0.00018 -0.00018 2.56853 R21 2.81990 0.00002 0.00000 -0.00005 -0.00005 2.81985 R22 2.05911 -0.00001 0.00000 0.00000 0.00000 2.05911 R23 2.81974 0.00003 0.00000 0.00013 0.00013 2.81987 R24 2.66486 -0.00002 0.00000 -0.00005 -0.00004 2.66482 R25 2.30302 0.00000 0.00000 -0.00001 -0.00001 2.30301 R26 2.66471 0.00000 0.00000 0.00006 0.00006 2.66477 R27 2.30303 0.00004 0.00000 -0.00003 -0.00003 2.30300 A1 1.96162 0.00000 0.00000 -0.00039 -0.00054 1.96108 A2 1.93236 0.00000 0.00000 -0.00068 -0.00064 1.93172 A3 1.95243 0.00001 0.00000 0.00129 0.00133 1.95376 A4 1.81665 0.00001 0.00000 0.00072 0.00075 1.81740 A5 1.91005 -0.00002 0.00000 -0.00146 -0.00141 1.90864 A6 1.88458 -0.00001 0.00000 0.00050 0.00048 1.88505 A7 2.07785 -0.00005 0.00000 -0.00013 -0.00016 2.07768 A8 2.08868 0.00004 0.00000 -0.00020 -0.00018 2.08851 A9 1.91791 -0.00001 0.00000 0.00769 0.00768 1.92559 A10 2.11604 0.00001 0.00000 0.00029 0.00030 2.11634 A11 1.68705 0.00004 0.00000 -0.00706 -0.00705 1.68000 A12 1.07452 0.00000 0.00000 -0.00103 -0.00102 1.07350 A13 2.07542 -0.00003 0.00000 0.00042 0.00038 2.07580 A14 2.09046 0.00001 0.00000 -0.00072 -0.00070 2.08976 A15 1.93590 -0.00002 0.00000 -0.00568 -0.00569 1.93020 A16 2.11666 0.00001 0.00000 0.00032 0.00034 2.11700 A17 1.67368 0.00004 0.00000 0.00552 0.00554 1.67921 A18 1.07112 -0.00001 0.00000 0.00003 0.00004 1.07116 A19 1.96016 0.00000 0.00000 0.00080 0.00065 1.96081 A20 1.81862 0.00001 0.00000 -0.00105 -0.00102 1.81761 A21 1.90672 0.00001 0.00000 0.00141 0.00146 1.90818 A22 1.93026 -0.00001 0.00000 0.00059 0.00063 1.93089 A23 1.95633 -0.00001 0.00000 -0.00138 -0.00134 1.95499 A24 1.88547 0.00000 0.00000 -0.00035 -0.00037 1.88510 A25 1.95779 -0.00001 0.00000 -0.00093 -0.00089 1.95690 A26 1.93255 0.00000 0.00000 0.00092 0.00095 1.93350 A27 1.95965 0.00001 0.00000 0.00031 0.00018 1.95983 A28 1.88514 0.00000 0.00000 -0.00063 -0.00065 1.88449 A29 1.90763 -0.00002 0.00000 0.00089 0.00094 1.90856 A30 1.81441 0.00000 0.00000 -0.00054 -0.00051 1.81390 A31 1.95951 0.00001 0.00000 -0.00013 -0.00026 1.95925 A32 1.95693 0.00000 0.00000 0.00098 0.00102 1.95795 A33 1.93338 0.00000 0.00000 -0.00076 -0.00073 1.93265 A34 1.90958 -0.00002 0.00000 -0.00120 -0.00115 1.90843 A35 1.81358 0.00001 0.00000 0.00040 0.00044 1.81401 A36 1.88420 0.00000 0.00000 0.00067 0.00065 1.88485 A37 1.38103 0.00001 0.00000 -0.00028 -0.00027 1.38076 A38 1.82537 -0.00003 0.00000 -0.00221 -0.00224 1.82313 A39 1.61198 0.00005 0.00000 0.00263 0.00264 1.61463 A40 2.25951 0.00000 0.00000 0.00000 0.00000 2.25951 A41 2.13784 0.00000 0.00000 -0.00014 -0.00014 2.13770 A42 1.88226 0.00000 0.00000 0.00015 0.00015 1.88241 A43 1.81623 0.00004 0.00000 0.00216 0.00214 1.81837 A44 1.38758 -0.00005 0.00000 -0.00019 -0.00018 1.38739 A45 1.61458 0.00002 0.00000 -0.00276 -0.00275 1.61183 A46 2.25953 0.00001 0.00000 -0.00010 -0.00010 2.25943 A47 1.88237 0.00001 0.00000 -0.00007 -0.00007 1.88230 A48 2.13765 -0.00002 0.00000 0.00024 0.00024 2.13789 A49 1.89215 0.00001 0.00000 0.00000 0.00000 1.89215 A50 2.35388 0.00000 0.00000 0.00003 0.00003 2.35391 A51 2.03715 -0.00001 0.00000 -0.00003 -0.00003 2.03712 A52 1.89218 0.00001 0.00000 -0.00008 -0.00008 1.89210 A53 2.35395 -0.00001 0.00000 0.00002 0.00002 2.35397 A54 2.03704 0.00000 0.00000 0.00006 0.00006 2.03711 A55 1.87577 -0.00003 0.00000 0.00001 0.00001 1.87579 D1 -0.78106 -0.00003 0.00000 -0.01653 -0.01651 -0.79757 D2 2.32345 0.00000 0.00000 -0.01776 -0.01775 2.30570 D3 1.13884 -0.00001 0.00000 -0.02013 -0.02012 1.11872 D4 1.24227 -0.00001 0.00000 -0.01632 -0.01632 1.22595 D5 -1.93641 0.00001 0.00000 -0.01754 -0.01756 -1.95397 D6 -3.12101 0.00000 0.00000 -0.01991 -0.01993 -3.14095 D7 -2.93802 -0.00002 0.00000 -0.01528 -0.01525 -2.95328 D8 0.16649 0.00001 0.00000 -0.01651 -0.01650 0.14999 D9 -1.01812 0.00000 0.00000 -0.01888 -0.01887 -1.03699 D10 -0.03212 0.00001 0.00000 0.02931 0.02931 -0.00281 D11 2.05770 0.00001 0.00000 0.02980 0.02978 2.08749 D12 -2.21406 0.00002 0.00000 0.02949 0.02949 -2.18457 D13 -2.12401 0.00000 0.00000 0.02989 0.02990 -2.09411 D14 -0.03419 0.00000 0.00000 0.03038 0.03037 -0.00381 D15 1.97723 0.00001 0.00000 0.03007 0.03008 2.00732 D16 2.14830 0.00002 0.00000 0.02960 0.02960 2.17790 D17 -2.04506 0.00001 0.00000 0.03009 0.03007 -2.01499 D18 -0.03364 0.00002 0.00000 0.02978 0.02978 -0.00386 D19 2.96692 0.00001 0.00000 -0.01285 -0.01287 2.95404 D20 -1.20888 0.00001 0.00000 -0.01365 -0.01365 -1.22253 D21 0.81057 0.00002 0.00000 -0.01355 -0.01357 0.79700 D22 -0.13699 -0.00002 0.00000 -0.01159 -0.01160 -0.14859 D23 1.97039 -0.00001 0.00000 -0.01239 -0.01237 1.95802 D24 -2.29334 0.00000 0.00000 -0.01229 -0.01229 -2.30563 D25 0.92188 0.00001 0.00000 -0.01733 -0.01733 0.90455 D26 3.02927 0.00001 0.00000 -0.01812 -0.01811 3.01116 D27 -1.23447 0.00003 0.00000 -0.01802 -0.01802 -1.25249 D28 3.00784 0.00002 0.00000 -0.00045 -0.00042 3.00742 D29 -1.03742 0.00002 0.00000 -0.00041 -0.00037 -1.03780 D30 0.86719 0.00003 0.00000 0.00021 0.00024 0.86743 D31 -1.10756 -0.00002 0.00000 -0.00127 -0.00131 -1.10886 D32 1.13036 -0.00002 0.00000 -0.00123 -0.00126 1.12910 D33 3.03497 -0.00001 0.00000 -0.00061 -0.00065 3.03433 D34 1.02249 -0.00002 0.00000 0.00326 0.00326 1.02576 D35 -3.02277 -0.00002 0.00000 0.00330 0.00331 -3.01946 D36 -1.11816 -0.00001 0.00000 0.00392 0.00392 -1.11424 D37 0.81929 0.00001 0.00000 -0.01588 -0.01590 0.80339 D38 -1.20426 0.00001 0.00000 -0.01544 -0.01544 -1.21970 D39 2.97371 0.00002 0.00000 -0.01447 -0.01449 2.95921 D40 -2.28427 0.00001 0.00000 -0.01644 -0.01644 -2.30071 D41 1.97538 0.00001 0.00000 -0.01600 -0.01598 1.95939 D42 -0.12984 0.00002 0.00000 -0.01503 -0.01504 -0.14488 D43 -1.09494 0.00000 0.00000 -0.01916 -0.01916 -1.11410 D44 -3.11848 -0.00001 0.00000 -0.01872 -0.01870 -3.13718 D45 1.05949 0.00001 0.00000 -0.01775 -0.01776 1.04173 D46 -0.78862 -0.00002 0.00000 -0.01417 -0.01415 -0.80277 D47 -2.94678 -0.00001 0.00000 -0.01324 -0.01321 -2.95999 D48 1.23023 -0.00001 0.00000 -0.01423 -0.01422 1.21601 D49 2.31434 -0.00002 0.00000 -0.01363 -0.01362 2.30072 D50 0.15618 -0.00001 0.00000 -0.01269 -0.01268 0.14349 D51 -1.95000 -0.00001 0.00000 -0.01368 -0.01370 -1.96369 D52 1.26816 -0.00003 0.00000 -0.01714 -0.01713 1.25102 D53 -0.89001 -0.00002 0.00000 -0.01620 -0.01620 -0.90620 D54 -2.99618 -0.00002 0.00000 -0.01720 -0.01721 -3.01339 D55 1.02460 0.00002 0.00000 -0.00092 -0.00096 1.02363 D56 -3.01913 0.00002 0.00000 -0.00115 -0.00118 -3.02031 D57 -0.87965 0.00000 0.00000 -0.00036 -0.00040 -0.88004 D58 -1.14035 0.00004 0.00000 -0.00216 -0.00214 -1.14249 D59 1.09910 0.00004 0.00000 -0.00238 -0.00236 1.09675 D60 -3.04460 0.00002 0.00000 -0.00160 -0.00157 -3.04617 D61 3.00367 0.00004 0.00000 0.00069 0.00069 3.00435 D62 -1.04006 0.00004 0.00000 0.00047 0.00047 -1.03959 D63 1.09942 0.00002 0.00000 0.00125 0.00125 1.10068 D64 -0.02429 -0.00001 0.00000 0.02713 0.02713 0.00284 D65 2.16010 -0.00001 0.00000 0.02741 0.02741 2.18750 D66 -2.11441 -0.00001 0.00000 0.02786 0.02787 -2.08655 D67 -2.20844 0.00000 0.00000 0.02745 0.02746 -2.18098 D68 -0.02405 0.00000 0.00000 0.02774 0.02774 0.00369 D69 1.98463 -0.00001 0.00000 0.02818 0.02819 2.01282 D70 2.06542 0.00000 0.00000 0.02806 0.02805 2.09348 D71 -2.03338 0.00000 0.00000 0.02835 0.02833 -2.00505 D72 -0.02470 0.00000 0.00000 0.02879 0.02879 0.00409 D73 0.00271 -0.00001 0.00000 0.00358 0.00358 0.00629 D74 -1.53100 0.00002 0.00000 0.00210 0.00210 -1.52890 D75 1.70193 0.00002 0.00000 0.00132 0.00133 1.70325 D76 1.53524 -0.00002 0.00000 0.00142 0.00141 1.53665 D77 0.00153 0.00001 0.00000 -0.00007 -0.00007 0.00146 D78 -3.04873 0.00002 0.00000 -0.00084 -0.00084 -3.04957 D79 -1.69692 -0.00005 0.00000 0.00145 0.00145 -1.69547 D80 3.05256 -0.00002 0.00000 -0.00003 -0.00003 3.05253 D81 0.00230 -0.00002 0.00000 -0.00081 -0.00081 0.00150 D82 -1.85950 0.00002 0.00000 0.00212 0.00214 -1.85737 D83 1.27830 0.00004 0.00000 0.00236 0.00238 1.28068 D84 3.05178 -0.00002 0.00000 0.00075 0.00075 3.05252 D85 -0.09360 0.00000 0.00000 0.00099 0.00099 -0.09262 D86 -0.00694 0.00001 0.00000 0.00071 0.00070 -0.00624 D87 3.13087 0.00003 0.00000 0.00095 0.00094 3.13181 D88 1.84685 0.00007 0.00000 0.00198 0.00196 1.84882 D89 -1.29291 0.00003 0.00000 0.00257 0.00255 -1.29036 D90 0.00306 0.00002 0.00000 0.00065 0.00066 0.00372 D91 -3.13671 -0.00002 0.00000 0.00124 0.00125 -3.13546 D92 -3.05496 0.00002 0.00000 -0.00003 -0.00003 -3.05500 D93 0.08846 -0.00002 0.00000 0.00056 0.00056 0.08902 D94 -0.00736 -0.00001 0.00000 -0.00020 -0.00020 -0.00756 D95 3.13279 0.00002 0.00000 -0.00067 -0.00067 3.13211 D96 0.00874 0.00000 0.00000 -0.00029 -0.00028 0.00846 D97 -3.12985 -0.00002 0.00000 -0.00048 -0.00047 -3.13032 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.055018 0.001800 NO RMS Displacement 0.012689 0.001200 NO Predicted change in Energy=-1.749560D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.712793 -0.797913 -0.655039 2 6 0 1.547464 -1.313318 0.018731 3 6 0 1.587545 1.365632 -0.043548 4 6 0 2.737654 0.785081 -0.689965 5 1 0 3.649558 -1.075070 -0.096845 6 1 0 2.801925 -1.193718 -1.698992 7 1 0 3.680922 1.057389 -0.140318 8 1 0 2.842506 1.130897 -1.749986 9 6 0 1.152183 -0.731758 1.275936 10 1 0 0.139093 -1.078895 1.600869 11 1 0 1.886260 -0.996227 2.086449 12 6 0 1.178013 0.855623 1.239889 13 1 0 0.178195 1.249800 1.551689 14 1 0 1.924190 1.132595 2.035082 15 1 0 1.022359 2.156978 -0.548173 16 1 0 0.959698 -2.111349 -0.448322 17 6 0 -0.665287 -0.649549 -1.317301 18 1 0 -1.073571 -1.323765 -0.564925 19 6 0 -0.651352 0.709340 -1.343089 20 1 0 -1.044378 1.419764 -0.616365 21 6 0 -0.086896 1.136070 -2.656854 22 6 0 -0.108281 -1.137448 -2.612819 23 8 0 0.225563 -0.018635 -3.403567 24 8 0 0.147310 2.209561 -3.184107 25 8 0 0.107298 -2.234748 -3.097254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441388 0.000000 3 C 2.514166 2.679973 0.000000 4 C 1.583574 2.514375 1.441403 0.000000 5 H 1.125134 2.118707 3.195585 2.154883 0.000000 6 H 1.120020 2.130387 3.281080 2.222141 1.816434 7 H 2.155077 3.193304 2.118160 1.125175 2.133132 8 H 2.221721 3.283243 2.131187 1.119924 2.872368 9 C 2.483656 1.440495 2.515874 2.946063 2.870414 10 H 3.433949 2.131109 3.282961 3.933808 3.899437 11 H 2.870233 2.119147 3.194447 3.406817 2.807527 12 C 2.946266 2.516352 1.440498 2.482295 3.409247 13 H 3.935348 3.285488 2.131775 3.433920 4.491441 14 H 3.403748 3.192191 2.118569 2.865025 3.520765 15 H 3.405931 3.555288 1.095587 2.201009 4.189511 16 H 2.200269 1.095655 3.556322 3.407172 2.903921 17 C 3.445581 2.668677 3.280039 3.745894 4.504272 18 H 3.823766 2.685254 3.819192 4.357556 4.752777 19 C 3.750026 3.283367 2.670615 3.452197 4.820277 20 H 4.363017 3.819781 2.694080 3.835622 5.341079 21 C 3.947887 3.978617 3.112205 3.459758 5.040226 22 C 3.450600 3.114077 3.967668 3.936093 4.522761 23 O 3.787875 3.890470 3.880840 3.784203 4.875880 24 O 4.692844 4.962789 3.556628 3.867786 5.708391 25 O 3.849353 3.554220 4.947624 4.672599 4.784863 6 7 8 9 10 6 H 0.000000 7 H 2.875688 0.000000 8 H 2.325528 1.816419 0.000000 9 C 3.432966 3.406075 3.934830 0.000000 10 H 4.241809 4.487760 4.839407 1.119123 0.000000 11 H 3.899616 3.520886 4.489688 1.125052 1.815272 12 C 3.933689 2.865350 3.433026 1.588001 2.225314 13 H 4.839594 3.894740 4.244261 2.225144 2.329543 14 H 4.486140 2.797164 3.894874 2.155947 2.875030 15 H 3.964644 2.905752 2.410422 3.418922 3.983644 16 H 2.408323 4.188176 3.968810 2.216616 2.436912 17 C 3.530349 4.815439 3.957501 3.167781 3.057300 18 H 4.040110 5.334359 4.771309 2.948427 2.494230 19 C 3.958967 4.509589 3.542643 3.491246 3.534046 20 H 4.774559 4.763023 4.059114 3.610364 3.544013 21 C 3.832845 4.531622 3.066567 4.526692 4.804722 22 C 3.050827 5.028780 3.820604 4.108013 4.221350 23 O 3.305153 4.873000 3.302142 4.823373 5.116250 24 O 4.564521 4.804015 3.237946 5.436277 5.806032 25 O 3.209346 5.687919 4.541372 4.740840 4.838323 11 12 13 14 15 11 H 0.000000 12 C 2.155835 0.000000 13 H 2.871949 1.119031 0.000000 14 H 2.129779 1.125088 1.815462 0.000000 15 H 4.198840 2.216962 2.438239 2.921620 0.000000 16 H 2.920115 3.420620 3.988497 4.197702 4.269954 17 C 4.268031 3.493211 3.542611 4.595639 3.363972 18 H 3.987187 3.616175 3.559524 4.666938 4.063099 19 C 4.594580 3.168557 3.059409 4.269027 2.351352 20 H 4.661635 2.950077 2.494800 3.990617 2.195344 21 C 5.562279 4.106489 4.218417 5.104776 2.592149 22 C 5.106981 4.524406 4.808758 5.557608 4.048994 23 O 5.818408 4.820081 5.115245 5.812879 3.677153 24 O 6.409350 4.739961 4.832169 5.617569 2.777881 25 O 5.618667 5.432094 5.810316 6.401638 5.159691 16 17 18 19 20 16 H 0.000000 17 C 2.352139 0.000000 18 H 2.183590 1.089648 0.000000 19 C 3.369329 1.359206 2.217504 0.000000 20 H 4.063658 2.217449 2.744166 1.089632 0.000000 21 C 4.064320 2.305943 3.376460 1.492209 2.271750 22 C 2.602712 1.492202 2.271644 2.306029 3.376602 23 O 3.694845 2.354607 3.383637 2.354676 3.383820 24 O 5.178296 3.509955 4.564543 2.505567 2.938911 25 O 2.785437 2.505589 2.938883 3.510029 4.564715 21 22 23 24 25 21 C 0.000000 22 C 2.274045 0.000000 23 O 1.410161 1.410134 0.000000 24 O 1.218700 3.405021 2.240344 0.000000 25 O 3.405008 1.218695 2.240306 4.445337 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.368420 0.801474 1.449509 2 6 0 1.426793 1.338249 0.113072 3 6 0 1.413240 -1.341595 0.135631 4 6 0 1.362618 -0.782032 1.463024 5 1 0 2.292229 1.077709 2.029332 6 1 0 0.478785 1.180807 2.014398 7 1 0 2.286612 -1.055365 2.044007 8 1 0 0.472397 -1.144595 2.037726 9 6 0 2.366749 0.779365 -0.824562 10 1 0 2.186742 1.141215 -1.868160 11 1 0 3.421611 1.048656 -0.540854 12 6 0 2.360435 -0.808554 -0.809739 13 1 0 2.181321 -1.188226 -1.847042 14 1 0 3.411969 -1.080964 -0.516665 15 1 0 0.712243 -2.134785 -0.146795 16 1 0 0.734940 2.134965 -0.181960 17 6 0 -0.770829 0.676398 -1.248638 18 1 0 -0.296133 1.365705 -1.946385 19 6 0 -0.775488 -0.682797 -1.245541 20 1 0 -0.304499 -1.378439 -1.939478 21 6 0 -1.679149 -1.134543 -0.147356 22 6 0 -1.669675 1.139480 -0.151233 23 8 0 -2.208785 0.005803 0.491120 24 8 0 -2.030428 -2.218005 0.286167 25 8 0 -2.010400 2.227282 0.279823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1490206 0.7172567 0.5892638 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0632976180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000110 -0.000185 -0.000521 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699170167474E-02 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000036 -0.000027332 0.000050087 2 6 0.000035583 -0.000034293 -0.000046417 3 6 0.000065618 0.000102107 0.000038467 4 6 -0.000007314 0.000024528 -0.000026437 5 1 -0.000003346 -0.000008470 0.000001690 6 1 0.000037966 0.000018343 0.000047528 7 1 0.000005815 0.000005770 -0.000014542 8 1 -0.000006763 -0.000004065 0.000049713 9 6 0.000056083 0.000001446 0.000000397 10 1 0.000011419 0.000000653 0.000019519 11 1 0.000025373 0.000022313 -0.000016129 12 6 0.000057548 -0.000050988 -0.000024243 13 1 -0.000002664 -0.000002834 -0.000015968 14 1 -0.000010990 -0.000016153 0.000014588 15 1 -0.000056562 0.000003026 0.000071115 16 1 -0.000056494 0.000011758 0.000061024 17 6 -0.000082599 0.000043223 -0.000002580 18 1 -0.000025557 -0.000006789 -0.000031692 19 6 -0.000060754 -0.000137616 -0.000063435 20 1 0.000035666 0.000047229 -0.000036313 21 6 0.000046297 -0.000052183 0.000001051 22 6 0.000030380 0.000049603 0.000015013 23 8 -0.000029616 0.000019545 -0.000040353 24 8 -0.000018924 0.000019785 -0.000021123 25 8 -0.000046201 -0.000028607 -0.000030961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137616 RMS 0.000039740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136567 RMS 0.000025258 Search for a saddle point. Step number 123 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 86 87 88 89 90 91 92 93 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00383 0.00015 0.00215 0.00343 0.00443 Eigenvalues --- 0.00764 0.01058 0.01464 0.01879 0.02054 Eigenvalues --- 0.02108 0.02590 0.03005 0.03090 0.03383 Eigenvalues --- 0.03667 0.03727 0.03841 0.04019 0.04466 Eigenvalues --- 0.04531 0.04834 0.05002 0.05363 0.05544 Eigenvalues --- 0.06065 0.06377 0.06545 0.06771 0.06959 Eigenvalues --- 0.07530 0.07678 0.08381 0.09124 0.09852 Eigenvalues --- 0.10864 0.12437 0.12964 0.14539 0.16208 Eigenvalues --- 0.16851 0.18351 0.21107 0.26024 0.28751 Eigenvalues --- 0.29561 0.31576 0.31702 0.31961 0.32794 Eigenvalues --- 0.33145 0.33687 0.34772 0.35146 0.35367 Eigenvalues --- 0.35734 0.36036 0.37759 0.38338 0.39033 Eigenvalues --- 0.40021 0.45981 0.46534 0.47710 0.49033 Eigenvalues --- 0.59379 0.70152 1.18639 1.19617 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 D49 1 -0.53418 -0.30722 -0.25642 0.25510 0.24046 D40 D42 D50 A18 D78 1 -0.23931 -0.22320 0.21442 0.17715 0.10667 RFO step: Lambda0=4.431706102D-07 Lambda=-1.13746977D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00238693 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72383 -0.00001 0.00000 0.00009 0.00009 2.72392 R2 2.99252 0.00003 0.00000 -0.00023 -0.00023 2.99229 R3 2.12619 0.00000 0.00000 0.00002 0.00002 2.12621 R4 2.11653 -0.00005 0.00000 -0.00002 -0.00002 2.11651 R5 2.72214 -0.00002 0.00000 0.00012 0.00012 2.72226 R6 2.07049 0.00000 0.00000 -0.00007 -0.00007 2.07041 R7 5.04307 0.00014 0.00000 -0.00184 -0.00184 5.04123 R8 2.72386 -0.00002 0.00000 0.00013 0.00013 2.72398 R9 2.72215 -0.00002 0.00000 0.00023 0.00023 2.72238 R10 2.07036 0.00000 0.00000 -0.00005 -0.00005 2.07031 R11 5.04673 0.00011 0.00000 -0.00376 -0.00376 5.04297 R12 2.12627 0.00000 0.00000 0.00004 0.00004 2.12631 R13 2.11635 -0.00005 0.00000 -0.00011 -0.00011 2.11624 R14 2.11484 0.00000 0.00000 -0.00002 -0.00002 2.11482 R15 2.12604 0.00000 0.00000 0.00004 0.00004 2.12608 R16 3.00089 -0.00003 0.00000 -0.00052 -0.00052 3.00037 R17 2.11466 0.00000 0.00000 0.00006 0.00006 2.11473 R18 2.12611 0.00000 0.00000 0.00003 0.00003 2.12614 R19 2.05914 -0.00001 0.00000 -0.00004 -0.00004 2.05910 R20 2.56853 -0.00004 0.00000 -0.00001 -0.00001 2.56852 R21 2.81985 0.00002 0.00000 -0.00003 -0.00003 2.81983 R22 2.05911 -0.00001 0.00000 -0.00003 -0.00003 2.05907 R23 2.81987 0.00003 0.00000 0.00006 0.00006 2.81993 R24 2.66482 -0.00001 0.00000 -0.00006 -0.00006 2.66476 R25 2.30301 0.00002 0.00000 0.00004 0.00004 2.30305 R26 2.66477 0.00001 0.00000 0.00005 0.00006 2.66482 R27 2.30300 0.00003 0.00000 0.00002 0.00002 2.30302 A1 1.96108 0.00000 0.00000 0.00010 0.00009 1.96117 A2 1.93172 0.00000 0.00000 -0.00008 -0.00008 1.93163 A3 1.95376 0.00001 0.00000 -0.00024 -0.00024 1.95352 A4 1.81740 0.00001 0.00000 0.00009 0.00009 1.81749 A5 1.90864 -0.00002 0.00000 0.00020 0.00020 1.90884 A6 1.88505 -0.00001 0.00000 -0.00004 -0.00004 1.88502 A7 2.07768 -0.00005 0.00000 -0.00066 -0.00066 2.07703 A8 2.08851 0.00006 0.00000 0.00046 0.00046 2.08897 A9 1.92559 0.00001 0.00000 -0.00306 -0.00306 1.92253 A10 2.11634 0.00000 0.00000 0.00023 0.00022 2.11657 A11 1.68000 0.00003 0.00000 0.00280 0.00280 1.68281 A12 1.07350 -0.00002 0.00000 0.00096 0.00096 1.07447 A13 2.07580 -0.00004 0.00000 -0.00029 -0.00029 2.07551 A14 2.08976 0.00004 0.00000 0.00042 0.00043 2.09018 A15 1.93020 0.00000 0.00000 -0.00181 -0.00181 1.92839 A16 2.11700 0.00001 0.00000 -0.00007 -0.00007 2.11693 A17 1.67921 0.00002 0.00000 0.00193 0.00193 1.68114 A18 1.07116 0.00000 0.00000 0.00152 0.00152 1.07268 A19 1.96081 0.00000 0.00000 0.00032 0.00032 1.96113 A20 1.81761 0.00001 0.00000 0.00007 0.00007 1.81768 A21 1.90818 0.00000 0.00000 0.00002 0.00002 1.90819 A22 1.93089 -0.00001 0.00000 -0.00017 -0.00017 1.93072 A23 1.95499 0.00000 0.00000 -0.00016 -0.00016 1.95483 A24 1.88510 -0.00001 0.00000 -0.00008 -0.00008 1.88501 A25 1.95690 0.00000 0.00000 0.00007 0.00008 1.95697 A26 1.93350 0.00000 0.00000 -0.00034 -0.00034 1.93316 A27 1.95983 0.00002 0.00000 0.00009 0.00009 1.95992 A28 1.88449 0.00001 0.00000 0.00011 0.00011 1.88460 A29 1.90856 -0.00002 0.00000 -0.00016 -0.00016 1.90841 A30 1.81390 0.00000 0.00000 0.00023 0.00023 1.81414 A31 1.95925 0.00002 0.00000 0.00042 0.00042 1.95968 A32 1.95795 0.00000 0.00000 -0.00036 -0.00036 1.95759 A33 1.93265 0.00000 0.00000 0.00000 0.00000 1.93265 A34 1.90843 -0.00002 0.00000 0.00009 0.00009 1.90852 A35 1.81401 -0.00001 0.00000 0.00003 0.00003 1.81404 A36 1.88485 0.00000 0.00000 -0.00017 -0.00017 1.88468 A37 1.38076 0.00001 0.00000 -0.00046 -0.00046 1.38030 A38 1.82313 -0.00003 0.00000 0.00097 0.00096 1.82410 A39 1.61463 0.00005 0.00000 -0.00055 -0.00055 1.61407 A40 2.25951 0.00000 0.00000 -0.00005 -0.00005 2.25946 A41 2.13770 0.00000 0.00000 0.00009 0.00009 2.13779 A42 1.88241 -0.00001 0.00000 -0.00004 -0.00004 1.88237 A43 1.81837 0.00003 0.00000 -0.00049 -0.00049 1.81788 A44 1.38739 -0.00005 0.00000 0.00047 0.00047 1.38786 A45 1.61183 0.00004 0.00000 0.00127 0.00127 1.61310 A46 2.25943 0.00001 0.00000 0.00017 0.00017 2.25959 A47 1.88230 0.00000 0.00000 0.00001 0.00001 1.88231 A48 2.13789 -0.00001 0.00000 -0.00029 -0.00029 2.13760 A49 1.89215 0.00001 0.00000 0.00001 0.00001 1.89216 A50 2.35391 0.00000 0.00000 0.00004 0.00004 2.35395 A51 2.03712 -0.00001 0.00000 -0.00005 -0.00005 2.03707 A52 1.89210 0.00002 0.00000 0.00005 0.00005 1.89215 A53 2.35397 -0.00001 0.00000 0.00007 0.00007 2.35405 A54 2.03711 0.00000 0.00000 -0.00012 -0.00012 2.03699 A55 1.87579 -0.00002 0.00000 -0.00004 -0.00004 1.87575 D1 -0.79757 -0.00003 0.00000 0.00063 0.00063 -0.79694 D2 2.30570 -0.00001 0.00000 0.00142 0.00142 2.30711 D3 1.11872 -0.00001 0.00000 0.00164 0.00164 1.12036 D4 1.22595 -0.00001 0.00000 0.00074 0.00074 1.22669 D5 -1.95397 0.00001 0.00000 0.00153 0.00153 -1.95244 D6 -3.14095 0.00001 0.00000 0.00175 0.00175 -3.13919 D7 -2.95328 -0.00002 0.00000 0.00048 0.00048 -2.95280 D8 0.14999 0.00000 0.00000 0.00126 0.00126 0.15126 D9 -1.03699 0.00000 0.00000 0.00149 0.00149 -1.03550 D10 -0.00281 0.00001 0.00000 -0.00182 -0.00182 -0.00463 D11 2.08749 0.00001 0.00000 -0.00181 -0.00181 2.08568 D12 -2.18457 0.00001 0.00000 -0.00186 -0.00186 -2.18643 D13 -2.09411 0.00000 0.00000 -0.00183 -0.00183 -2.09593 D14 -0.00381 0.00000 0.00000 -0.00181 -0.00181 -0.00563 D15 2.00732 0.00000 0.00000 -0.00187 -0.00187 2.00545 D16 2.17790 0.00002 0.00000 -0.00192 -0.00192 2.17598 D17 -2.01499 0.00002 0.00000 -0.00190 -0.00190 -2.01690 D18 -0.00386 0.00002 0.00000 -0.00196 -0.00196 -0.00582 D19 2.95404 0.00002 0.00000 0.00212 0.00212 2.95616 D20 -1.22253 0.00003 0.00000 0.00207 0.00207 -1.22046 D21 0.79700 0.00003 0.00000 0.00220 0.00220 0.79920 D22 -0.14859 0.00000 0.00000 0.00131 0.00131 -0.14728 D23 1.95802 0.00001 0.00000 0.00126 0.00126 1.95928 D24 -2.30563 0.00001 0.00000 0.00139 0.00139 -2.30424 D25 0.90455 0.00000 0.00000 0.00419 0.00419 0.90874 D26 3.01116 0.00001 0.00000 0.00414 0.00414 3.01530 D27 -1.25249 0.00002 0.00000 0.00427 0.00427 -1.24822 D28 3.00742 0.00002 0.00000 0.00013 0.00013 3.00755 D29 -1.03780 0.00002 0.00000 -0.00004 -0.00004 -1.03784 D30 0.86743 0.00003 0.00000 -0.00011 -0.00011 0.86732 D31 -1.10886 -0.00002 0.00000 -0.00032 -0.00033 -1.10919 D32 1.12910 -0.00001 0.00000 -0.00050 -0.00050 1.12860 D33 3.03433 -0.00001 0.00000 -0.00056 -0.00057 3.03376 D34 1.02576 -0.00004 0.00000 -0.00188 -0.00187 1.02388 D35 -3.01946 -0.00003 0.00000 -0.00205 -0.00205 -3.02151 D36 -1.11424 -0.00003 0.00000 -0.00211 -0.00211 -1.11635 D37 0.80339 0.00001 0.00000 0.00037 0.00037 0.80376 D38 -1.21970 0.00000 0.00000 0.00019 0.00019 -1.21951 D39 2.95921 0.00001 0.00000 0.00052 0.00052 2.95973 D40 -2.30071 0.00000 0.00000 -0.00163 -0.00163 -2.30234 D41 1.95939 0.00000 0.00000 -0.00181 -0.00181 1.95758 D42 -0.14488 0.00001 0.00000 -0.00149 -0.00149 -0.14636 D43 -1.11410 0.00001 0.00000 -0.00063 -0.00063 -1.11473 D44 -3.13718 0.00000 0.00000 -0.00081 -0.00081 -3.13800 D45 1.04173 0.00001 0.00000 -0.00049 -0.00049 1.04124 D46 -0.80277 -0.00002 0.00000 0.00241 0.00241 -0.80035 D47 -2.95999 -0.00001 0.00000 0.00225 0.00225 -2.95774 D48 1.21601 -0.00001 0.00000 0.00271 0.00271 1.21872 D49 2.30072 -0.00001 0.00000 0.00446 0.00446 2.30518 D50 0.14349 0.00000 0.00000 0.00430 0.00430 0.14779 D51 -1.96369 0.00000 0.00000 0.00476 0.00476 -1.95894 D52 1.25102 -0.00002 0.00000 0.00141 0.00141 1.25243 D53 -0.90620 -0.00001 0.00000 0.00124 0.00124 -0.90496 D54 -3.01339 -0.00002 0.00000 0.00170 0.00170 -3.01169 D55 1.02363 0.00001 0.00000 0.00172 0.00172 1.02536 D56 -3.02031 0.00001 0.00000 0.00199 0.00199 -3.01832 D57 -0.88004 -0.00001 0.00000 0.00142 0.00142 -0.87863 D58 -1.14249 0.00004 0.00000 0.00173 0.00173 -1.14076 D59 1.09675 0.00005 0.00000 0.00200 0.00200 1.09875 D60 -3.04617 0.00003 0.00000 0.00143 0.00143 -3.04474 D61 3.00435 0.00005 0.00000 0.00325 0.00325 3.00761 D62 -1.03959 0.00005 0.00000 0.00353 0.00352 -1.03607 D63 1.10068 0.00003 0.00000 0.00295 0.00295 1.10363 D64 0.00284 -0.00001 0.00000 -0.00343 -0.00343 -0.00059 D65 2.18750 -0.00002 0.00000 -0.00353 -0.00353 2.18397 D66 -2.08655 -0.00002 0.00000 -0.00367 -0.00367 -2.09021 D67 -2.18098 -0.00001 0.00000 -0.00348 -0.00348 -2.18446 D68 0.00369 -0.00001 0.00000 -0.00358 -0.00358 0.00011 D69 2.01282 -0.00002 0.00000 -0.00371 -0.00371 2.00911 D70 2.09348 -0.00001 0.00000 -0.00365 -0.00365 2.08982 D71 -2.00505 -0.00001 0.00000 -0.00375 -0.00375 -2.00879 D72 0.00409 -0.00001 0.00000 -0.00389 -0.00389 0.00020 D73 0.00629 -0.00001 0.00000 -0.00081 -0.00081 0.00547 D74 -1.52890 0.00002 0.00000 -0.00106 -0.00106 -1.52997 D75 1.70325 0.00004 0.00000 0.00040 0.00040 1.70365 D76 1.53665 -0.00003 0.00000 -0.00064 -0.00064 1.53600 D77 0.00146 0.00001 0.00000 -0.00089 -0.00089 0.00057 D78 -3.04957 0.00003 0.00000 0.00057 0.00057 -3.04900 D79 -1.69547 -0.00006 0.00000 -0.00055 -0.00055 -1.69602 D80 3.05253 -0.00002 0.00000 -0.00080 -0.00080 3.05173 D81 0.00150 0.00000 0.00000 0.00067 0.00067 0.00216 D82 -1.85737 0.00001 0.00000 -0.00153 -0.00153 -1.85889 D83 1.28068 0.00004 0.00000 -0.00132 -0.00132 1.27936 D84 3.05252 -0.00003 0.00000 -0.00062 -0.00062 3.05190 D85 -0.09262 0.00000 0.00000 -0.00041 -0.00041 -0.09303 D86 -0.00624 0.00000 0.00000 -0.00070 -0.00070 -0.00694 D87 3.13181 0.00003 0.00000 -0.00050 -0.00050 3.13131 D88 1.84882 0.00006 0.00000 -0.00050 -0.00050 1.84832 D89 -1.29036 0.00002 0.00000 -0.00077 -0.00078 -1.29113 D90 0.00372 0.00001 0.00000 -0.00042 -0.00042 0.00329 D91 -3.13546 -0.00003 0.00000 -0.00070 -0.00070 -3.13616 D92 -3.05500 0.00003 0.00000 0.00089 0.00089 -3.05411 D93 0.08902 -0.00001 0.00000 0.00061 0.00061 0.08963 D94 -0.00756 -0.00001 0.00000 -0.00002 -0.00002 -0.00758 D95 3.13211 0.00002 0.00000 0.00019 0.00019 3.13231 D96 0.00846 0.00001 0.00000 0.00042 0.00042 0.00888 D97 -3.13032 -0.00002 0.00000 0.00026 0.00026 -3.13006 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.010645 0.001800 NO RMS Displacement 0.002387 0.001200 NO Predicted change in Energy=-3.471932D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.709982 -0.798196 -0.656548 2 6 0 1.546100 -1.313968 0.019542 3 6 0 1.585755 1.365468 -0.042704 4 6 0 2.735247 0.784697 -0.690170 5 1 0 3.647970 -1.076217 -0.100826 6 1 0 2.796404 -1.193333 -1.700968 7 1 0 3.678900 1.056379 -0.140830 8 1 0 2.839644 1.131364 -1.749898 9 6 0 1.154194 -0.732314 1.277831 10 1 0 0.142799 -1.080837 1.606502 11 1 0 1.891667 -0.995406 2.085732 12 6 0 1.177202 0.854818 1.240928 13 1 0 0.176667 1.247491 1.552451 14 1 0 1.922731 1.133588 2.036119 15 1 0 1.021360 2.158537 -0.545453 16 1 0 0.957519 -2.112335 -0.445813 17 6 0 -0.664063 -0.648339 -1.317909 18 1 0 -1.073229 -1.321898 -0.565453 19 6 0 -0.649795 0.710525 -1.344598 20 1 0 -1.043954 1.421652 -0.619203 21 6 0 -0.084717 1.136266 -2.658454 22 6 0 -0.105798 -1.137184 -2.612512 23 8 0 0.228283 -0.018970 -3.404061 24 8 0 0.149411 2.209359 -3.186605 25 8 0 0.110486 -2.234809 -3.095924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441436 0.000000 3 C 2.514385 2.680452 0.000000 4 C 1.583452 2.514390 1.441471 0.000000 5 H 1.125142 2.118696 3.196550 2.154853 0.000000 6 H 1.120007 2.130251 3.280697 2.222174 1.816408 7 H 2.155044 3.192663 2.118117 1.125196 2.133195 8 H 2.221583 3.283873 2.131092 1.119866 2.871627 9 C 2.483271 1.440557 2.516098 2.945179 2.870172 10 H 3.433906 2.131208 3.284268 3.933918 3.898874 11 H 2.868559 2.118972 3.193360 3.403826 2.805739 12 C 2.946571 2.516248 1.440621 2.482249 3.410850 13 H 3.934742 3.284239 2.131658 3.433636 4.492537 14 H 3.406172 3.193582 2.118684 2.866105 3.525084 15 H 3.406767 3.557086 1.095563 2.201315 4.190514 16 H 2.200567 1.095615 3.557006 3.407759 2.903633 17 C 3.441516 2.667706 3.277690 3.742052 4.500889 18 H 3.820372 2.683871 3.816464 4.354053 4.750364 19 C 3.746699 3.283505 2.668626 3.448519 4.817697 20 H 4.361325 3.820994 2.692746 3.833159 5.340620 21 C 3.944631 3.979305 3.112099 3.456868 5.036814 22 C 3.445189 3.112512 3.965922 3.931992 4.516975 23 O 3.783498 3.890337 3.880480 3.780999 4.870667 24 O 4.690746 4.964267 3.557999 3.866315 5.705871 25 O 3.843408 3.551769 4.945763 4.668451 4.777734 6 7 8 9 10 6 H 0.000000 7 H 2.876462 0.000000 8 H 2.325614 1.816334 0.000000 9 C 3.432585 3.403845 3.934613 0.000000 10 H 4.241891 4.486076 4.840685 1.119113 0.000000 11 H 3.898311 3.515907 4.487078 1.125073 1.815351 12 C 3.933382 2.865026 3.432963 1.587728 2.224948 13 H 4.837910 3.894786 4.243871 2.224995 2.329202 14 H 4.488172 2.798070 3.895466 2.155746 2.873397 15 H 3.964976 2.905339 2.410795 3.420384 3.987020 16 H 2.408626 4.188040 3.970468 2.216774 2.437161 17 C 3.524001 4.811747 3.953470 3.170327 3.064353 18 H 4.034845 5.330969 4.767806 2.950715 2.500845 19 C 3.953222 4.506248 3.538017 3.494753 3.542059 20 H 4.770400 4.761052 4.055253 3.615268 3.553111 21 C 3.826835 4.528755 3.062252 4.529992 4.812189 22 C 3.042506 5.024427 3.816549 4.109291 4.226708 23 O 3.297711 4.869478 3.298293 4.825587 5.122560 24 O 4.559825 4.802437 3.234742 5.440057 5.813718 25 O 3.200738 5.683139 4.537754 4.740944 4.842056 11 12 13 14 15 11 H 0.000000 12 C 2.155802 0.000000 13 H 2.873360 1.119066 0.000000 14 H 2.129798 1.125102 1.815392 0.000000 15 H 4.198562 2.217009 2.438178 2.920189 0.000000 16 H 2.920426 3.420139 3.986379 4.198528 4.272511 17 C 4.270478 3.492475 3.541181 4.595244 3.363910 18 H 3.990738 3.614629 3.556616 4.666193 4.062158 19 C 4.597434 3.169178 3.060109 4.269206 2.351198 20 H 4.666553 2.952105 2.497264 3.991859 2.194073 21 C 5.563939 4.108142 4.220475 5.105768 2.594844 22 C 5.107198 4.523622 4.807637 5.557077 4.050308 23 O 5.818772 4.820776 5.116014 5.813356 3.679966 24 O 6.411202 4.742804 4.835761 5.619501 2.781827 25 O 5.617676 5.430650 5.808458 6.400640 5.161016 16 17 18 19 20 16 H 0.000000 17 C 2.352310 0.000000 18 H 2.182439 1.089627 0.000000 19 C 3.370432 1.359202 2.217455 0.000000 20 H 4.065098 2.217515 2.744233 1.089615 0.000000 21 C 4.066380 2.305975 3.376444 1.492242 2.271591 22 C 2.603104 1.492189 2.271671 2.305985 3.376546 23 O 3.696646 2.354659 3.383673 2.354691 3.383699 24 O 5.180928 3.510015 4.564543 2.505638 2.938733 25 O 2.784879 2.505624 2.939025 3.510009 4.564711 21 22 23 24 25 21 C 0.000000 22 C 2.274012 0.000000 23 O 1.410132 1.410163 0.000000 24 O 1.218723 3.405005 2.240303 0.000000 25 O 3.404942 1.218707 2.240260 4.445263 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364209 0.800863 1.448940 2 6 0 1.427884 1.337520 0.112646 3 6 0 1.411496 -1.342783 0.135670 4 6 0 1.358169 -0.782518 1.462733 5 1 0 2.285755 1.077198 2.032324 6 1 0 0.472429 1.180612 2.010132 7 1 0 2.280899 -1.055950 2.045718 8 1 0 0.466769 -1.144856 2.035636 9 6 0 2.371239 0.777288 -0.820855 10 1 0 2.197280 1.140389 -1.865034 11 1 0 3.425176 1.044187 -0.531423 12 6 0 2.361282 -0.810354 -0.807630 13 1 0 2.182801 -1.188687 -1.845569 14 1 0 3.411812 -1.085493 -0.513453 15 1 0 0.712194 -2.137079 -0.147754 16 1 0 0.738404 2.135187 -0.185208 17 6 0 -0.768354 0.675477 -1.249297 18 1 0 -0.292237 1.363437 -1.947372 19 6 0 -0.775008 -0.683702 -1.245048 20 1 0 -0.305334 -1.380749 -1.938441 21 6 0 -1.680601 -1.133213 -0.147494 22 6 0 -1.667046 1.140753 -0.152713 23 8 0 -2.208867 0.008408 0.489773 24 8 0 -2.034450 -2.215798 0.286195 25 8 0 -2.006130 2.229367 0.277624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1495436 0.7175705 0.5893236 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.1017617543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000212 0.000526 0.000539 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699217741936E-02 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016531 -0.000002301 0.000007500 2 6 -0.000009056 0.000065237 -0.000060696 3 6 0.000065473 0.000024213 0.000056155 4 6 0.000002092 0.000012988 -0.000024777 5 1 -0.000001897 -0.000014732 -0.000002838 6 1 0.000043670 0.000022373 0.000017020 7 1 0.000001779 0.000008591 -0.000008867 8 1 -0.000001396 0.000003421 0.000000059 9 6 -0.000003109 0.000003806 0.000007989 10 1 0.000007352 -0.000004656 0.000018898 11 1 0.000014890 0.000005291 -0.000010208 12 6 0.000004083 -0.000040887 -0.000015766 13 1 -0.000000558 0.000008797 -0.000010167 14 1 -0.000004844 -0.000005167 0.000006853 15 1 -0.000050925 -0.000008282 0.000049210 16 1 -0.000033907 -0.000017215 0.000070669 17 6 0.000030296 -0.000080029 0.000036722 18 1 -0.000044041 -0.000011604 -0.000032865 19 6 -0.000031621 0.000009927 -0.000079838 20 1 0.000029146 0.000035988 -0.000012397 21 6 0.000053116 -0.000023329 0.000018842 22 6 -0.000015131 0.000043811 -0.000002173 23 8 -0.000014673 0.000000621 -0.000014909 24 8 -0.000017099 -0.000002552 0.000006678 25 8 -0.000040170 -0.000034311 -0.000021097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080029 RMS 0.000029747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055392 RMS 0.000017590 Search for a saddle point. Step number 124 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 93 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00362 0.00022 0.00221 0.00314 0.00430 Eigenvalues --- 0.00762 0.01062 0.01464 0.01878 0.02046 Eigenvalues --- 0.02109 0.02589 0.02998 0.03090 0.03384 Eigenvalues --- 0.03668 0.03727 0.03841 0.04016 0.04465 Eigenvalues --- 0.04531 0.04837 0.04997 0.05358 0.05524 Eigenvalues --- 0.06065 0.06377 0.06544 0.06765 0.06957 Eigenvalues --- 0.07530 0.07675 0.08383 0.09113 0.09850 Eigenvalues --- 0.10875 0.12436 0.12967 0.14542 0.16195 Eigenvalues --- 0.16840 0.18343 0.21042 0.26003 0.28751 Eigenvalues --- 0.29460 0.31574 0.31701 0.31961 0.32761 Eigenvalues --- 0.33133 0.33686 0.34768 0.35144 0.35367 Eigenvalues --- 0.35728 0.36030 0.37759 0.38302 0.39021 Eigenvalues --- 0.39989 0.45946 0.46538 0.47704 0.48960 Eigenvalues --- 0.59377 0.70133 1.18636 1.19604 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 D40 1 0.51061 0.30515 0.25968 -0.25282 0.24235 D49 D42 D50 A18 D62 1 -0.23866 0.22575 -0.21066 -0.17615 -0.13086 RFO step: Lambda0=6.365844512D-08 Lambda=-7.08049301D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00373401 RMS(Int)= 0.00000822 Iteration 2 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72392 0.00005 0.00000 0.00007 0.00007 2.72399 R2 2.99229 0.00000 0.00000 0.00003 0.00003 2.99232 R3 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 R4 2.11651 -0.00002 0.00000 0.00008 0.00008 2.11658 R5 2.72226 0.00000 0.00000 -0.00013 -0.00013 2.72213 R6 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 R7 5.04123 0.00005 0.00000 -0.00041 -0.00041 5.04082 R8 2.72398 0.00000 0.00000 -0.00015 -0.00015 2.72384 R9 2.72238 -0.00001 0.00000 0.00000 0.00000 2.72238 R10 2.07031 0.00000 0.00000 0.00002 0.00002 2.07034 R11 5.04297 0.00004 0.00000 0.00294 0.00294 5.04591 R12 2.12631 0.00000 0.00000 -0.00001 -0.00001 2.12631 R13 2.11624 0.00000 0.00000 -0.00006 -0.00006 2.11618 R14 2.11482 0.00000 0.00000 -0.00006 -0.00006 2.11475 R15 2.12608 0.00000 0.00000 0.00001 0.00001 2.12609 R16 3.00037 -0.00003 0.00000 0.00016 0.00016 3.00053 R17 2.11473 0.00000 0.00000 0.00005 0.00005 2.11478 R18 2.12614 0.00000 0.00000 -0.00003 -0.00003 2.12610 R19 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 R20 2.56852 0.00004 0.00000 -0.00003 -0.00003 2.56849 R21 2.81983 0.00000 0.00000 0.00006 0.00006 2.81989 R22 2.05907 0.00000 0.00000 0.00003 0.00003 2.05910 R23 2.81993 -0.00001 0.00000 -0.00010 -0.00010 2.81983 R24 2.66476 0.00001 0.00000 0.00005 0.00005 2.66482 R25 2.30305 -0.00001 0.00000 -0.00002 -0.00002 2.30303 R26 2.66482 0.00001 0.00000 -0.00003 -0.00003 2.66480 R27 2.30302 0.00003 0.00000 -0.00001 -0.00001 2.30301 A1 1.96117 0.00000 0.00000 0.00019 0.00018 1.96135 A2 1.93163 0.00000 0.00000 0.00009 0.00010 1.93173 A3 1.95352 0.00003 0.00000 -0.00026 -0.00025 1.95327 A4 1.81749 0.00001 0.00000 -0.00034 -0.00033 1.81715 A5 1.90884 -0.00001 0.00000 0.00040 0.00041 1.90925 A6 1.88502 -0.00001 0.00000 -0.00010 -0.00010 1.88491 A7 2.07703 -0.00002 0.00000 0.00008 0.00008 2.07711 A8 2.08897 0.00004 0.00000 -0.00005 -0.00005 2.08892 A9 1.92253 0.00002 0.00000 -0.00119 -0.00119 1.92134 A10 2.11657 -0.00002 0.00000 -0.00001 -0.00001 2.11656 A11 1.68281 0.00001 0.00000 0.00185 0.00185 1.68466 A12 1.07447 -0.00001 0.00000 -0.00027 -0.00027 1.07420 A13 2.07551 0.00000 0.00000 0.00029 0.00028 2.07580 A14 2.09018 0.00001 0.00000 -0.00016 -0.00016 2.09003 A15 1.92839 0.00000 0.00000 0.00147 0.00147 1.92986 A16 2.11693 -0.00002 0.00000 -0.00018 -0.00018 2.11675 A17 1.68114 0.00000 0.00000 -0.00218 -0.00218 1.67896 A18 1.07268 -0.00001 0.00000 -0.00062 -0.00061 1.07206 A19 1.96113 -0.00001 0.00000 -0.00031 -0.00032 1.96081 A20 1.81768 0.00001 0.00000 0.00024 0.00025 1.81793 A21 1.90819 0.00000 0.00000 -0.00030 -0.00029 1.90790 A22 1.93072 -0.00001 0.00000 -0.00008 -0.00007 1.93065 A23 1.95483 0.00001 0.00000 0.00034 0.00034 1.95518 A24 1.88501 0.00000 0.00000 0.00009 0.00009 1.88511 A25 1.95697 0.00000 0.00000 0.00037 0.00037 1.95735 A26 1.93316 0.00000 0.00000 -0.00022 -0.00022 1.93294 A27 1.95992 0.00000 0.00000 -0.00014 -0.00015 1.95977 A28 1.88460 0.00000 0.00000 0.00022 0.00021 1.88481 A29 1.90841 0.00000 0.00000 -0.00032 -0.00032 1.90809 A30 1.81414 0.00000 0.00000 0.00008 0.00008 1.81422 A31 1.95968 0.00001 0.00000 -0.00001 -0.00002 1.95966 A32 1.95759 0.00000 0.00000 -0.00029 -0.00029 1.95730 A33 1.93265 -0.00001 0.00000 0.00036 0.00036 1.93301 A34 1.90852 0.00000 0.00000 0.00029 0.00029 1.90881 A35 1.81404 0.00000 0.00000 -0.00015 -0.00014 1.81390 A36 1.88468 0.00000 0.00000 -0.00019 -0.00019 1.88449 A37 1.38030 0.00003 0.00000 0.00053 0.00053 1.38083 A38 1.82410 -0.00004 0.00000 -0.00016 -0.00016 1.82394 A39 1.61407 0.00005 0.00000 -0.00025 -0.00025 1.61382 A40 2.25946 0.00000 0.00000 -0.00003 -0.00003 2.25943 A41 2.13779 0.00000 0.00000 0.00008 0.00008 2.13788 A42 1.88237 -0.00001 0.00000 -0.00007 -0.00007 1.88230 A43 1.81788 0.00003 0.00000 -0.00001 -0.00001 1.81787 A44 1.38786 -0.00004 0.00000 -0.00124 -0.00123 1.38663 A45 1.61310 0.00002 0.00000 0.00113 0.00114 1.61423 A46 2.25959 0.00001 0.00000 -0.00002 -0.00002 2.25957 A47 1.88231 0.00000 0.00000 0.00009 0.00009 1.88240 A48 2.13760 0.00000 0.00000 -0.00004 -0.00004 2.13756 A49 1.89216 0.00001 0.00000 -0.00004 -0.00003 1.89213 A50 2.35395 -0.00002 0.00000 -0.00002 -0.00003 2.35392 A51 2.03707 0.00001 0.00000 0.00006 0.00006 2.03713 A52 1.89215 0.00000 0.00000 0.00002 0.00002 1.89216 A53 2.35405 -0.00002 0.00000 -0.00004 -0.00004 2.35400 A54 2.03699 0.00001 0.00000 0.00003 0.00003 2.03702 A55 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 D1 -0.79694 -0.00001 0.00000 0.00433 0.00434 -0.79260 D2 2.30711 0.00001 0.00000 0.00503 0.00503 2.31214 D3 1.12036 0.00001 0.00000 0.00590 0.00590 1.12626 D4 1.22669 -0.00001 0.00000 0.00410 0.00410 1.23079 D5 -1.95244 0.00001 0.00000 0.00479 0.00479 -1.94765 D6 -3.13919 0.00001 0.00000 0.00566 0.00566 -3.13353 D7 -2.95280 -0.00001 0.00000 0.00386 0.00386 -2.94894 D8 0.15126 0.00001 0.00000 0.00455 0.00455 0.15581 D9 -1.03550 0.00001 0.00000 0.00542 0.00542 -1.03007 D10 -0.00463 0.00001 0.00000 -0.00796 -0.00796 -0.01259 D11 2.08568 0.00000 0.00000 -0.00806 -0.00807 2.07761 D12 -2.18643 0.00000 0.00000 -0.00797 -0.00797 -2.19439 D13 -2.09593 0.00001 0.00000 -0.00797 -0.00797 -2.10390 D14 -0.00563 0.00000 0.00000 -0.00807 -0.00807 -0.01370 D15 2.00545 0.00000 0.00000 -0.00797 -0.00797 1.99748 D16 2.17598 0.00003 0.00000 -0.00786 -0.00786 2.16812 D17 -2.01690 0.00002 0.00000 -0.00796 -0.00796 -2.02486 D18 -0.00582 0.00002 0.00000 -0.00786 -0.00786 -0.01368 D19 2.95616 0.00002 0.00000 0.00390 0.00389 2.96005 D20 -1.22046 0.00002 0.00000 0.00427 0.00427 -1.21620 D21 0.79920 0.00001 0.00000 0.00414 0.00414 0.80334 D22 -0.14728 0.00000 0.00000 0.00319 0.00319 -0.14409 D23 1.95928 0.00000 0.00000 0.00356 0.00356 1.96285 D24 -2.30424 -0.00001 0.00000 0.00344 0.00344 -2.30080 D25 0.90874 -0.00001 0.00000 0.00405 0.00405 0.91279 D26 3.01530 -0.00001 0.00000 0.00442 0.00442 3.01972 D27 -1.24822 -0.00001 0.00000 0.00429 0.00429 -1.24393 D28 3.00755 0.00000 0.00000 0.00074 0.00074 3.00829 D29 -1.03784 0.00001 0.00000 0.00081 0.00081 -1.03703 D30 0.86732 0.00002 0.00000 0.00064 0.00064 0.86796 D31 -1.10919 0.00000 0.00000 0.00133 0.00133 -1.10786 D32 1.12860 0.00001 0.00000 0.00140 0.00140 1.13000 D33 3.03376 0.00001 0.00000 0.00124 0.00123 3.03500 D34 1.02388 -0.00003 0.00000 0.00033 0.00033 1.02421 D35 -3.02151 -0.00002 0.00000 0.00040 0.00040 -3.02111 D36 -1.11635 -0.00002 0.00000 0.00023 0.00023 -1.11612 D37 0.80376 0.00000 0.00000 0.00425 0.00424 0.80800 D38 -1.21951 0.00000 0.00000 0.00418 0.00418 -1.21533 D39 2.95973 0.00000 0.00000 0.00388 0.00388 2.96361 D40 -2.30234 0.00000 0.00000 0.00588 0.00588 -2.29646 D41 1.95758 0.00000 0.00000 0.00581 0.00581 1.96340 D42 -0.14636 0.00001 0.00000 0.00551 0.00551 -0.14085 D43 -1.11473 0.00000 0.00000 0.00582 0.00582 -1.10891 D44 -3.13800 0.00000 0.00000 0.00575 0.00575 -3.13224 D45 1.04124 0.00000 0.00000 0.00546 0.00546 1.04670 D46 -0.80035 -0.00001 0.00000 0.00425 0.00425 -0.79610 D47 -2.95774 -0.00001 0.00000 0.00410 0.00410 -2.95364 D48 1.21872 -0.00001 0.00000 0.00430 0.00430 1.22301 D49 2.30518 -0.00001 0.00000 0.00259 0.00259 2.30777 D50 0.14779 -0.00001 0.00000 0.00244 0.00244 0.15023 D51 -1.95894 -0.00001 0.00000 0.00264 0.00264 -1.95630 D52 1.25243 0.00000 0.00000 0.00468 0.00468 1.25710 D53 -0.90496 -0.00001 0.00000 0.00452 0.00452 -0.90044 D54 -3.01169 0.00000 0.00000 0.00472 0.00472 -3.00697 D55 1.02536 0.00002 0.00000 0.00085 0.00085 1.02621 D56 -3.01832 0.00002 0.00000 0.00061 0.00061 -3.01771 D57 -0.87863 0.00002 0.00000 0.00044 0.00043 -0.87819 D58 -1.14076 0.00002 0.00000 0.00111 0.00111 -1.13965 D59 1.09875 0.00002 0.00000 0.00086 0.00087 1.09962 D60 -3.04474 0.00001 0.00000 0.00069 0.00069 -3.04405 D61 3.00761 0.00004 0.00000 -0.00007 -0.00007 3.00754 D62 -1.03607 0.00003 0.00000 -0.00031 -0.00031 -1.03638 D63 1.10363 0.00003 0.00000 -0.00048 -0.00048 1.10314 D64 -0.00059 -0.00001 0.00000 -0.00802 -0.00802 -0.00861 D65 2.18397 -0.00001 0.00000 -0.00819 -0.00819 2.17578 D66 -2.09021 -0.00001 0.00000 -0.00836 -0.00836 -2.09857 D67 -2.18446 -0.00001 0.00000 -0.00816 -0.00816 -2.19262 D68 0.00011 -0.00001 0.00000 -0.00833 -0.00833 -0.00822 D69 2.00911 -0.00001 0.00000 -0.00850 -0.00850 2.00061 D70 2.08982 -0.00001 0.00000 -0.00831 -0.00831 2.08152 D71 -2.00879 -0.00001 0.00000 -0.00848 -0.00848 -2.01727 D72 0.00020 -0.00001 0.00000 -0.00864 -0.00864 -0.00844 D73 0.00547 -0.00001 0.00000 -0.00171 -0.00171 0.00377 D74 -1.52997 0.00002 0.00000 -0.00007 -0.00007 -1.53004 D75 1.70365 0.00002 0.00000 -0.00044 -0.00044 1.70321 D76 1.53600 -0.00001 0.00000 -0.00114 -0.00114 1.53486 D77 0.00057 0.00002 0.00000 0.00049 0.00049 0.00106 D78 -3.04900 0.00002 0.00000 0.00012 0.00012 -3.04888 D79 -1.69602 -0.00005 0.00000 -0.00135 -0.00135 -1.69737 D80 3.05173 -0.00002 0.00000 0.00028 0.00028 3.05201 D81 0.00216 -0.00002 0.00000 -0.00009 -0.00009 0.00207 D82 -1.85889 0.00004 0.00000 0.00029 0.00030 -1.85860 D83 1.27936 0.00005 0.00000 0.00037 0.00037 1.27973 D84 3.05190 -0.00002 0.00000 -0.00017 -0.00017 3.05173 D85 -0.09303 -0.00001 0.00000 -0.00010 -0.00010 -0.09313 D86 -0.00694 0.00001 0.00000 0.00003 0.00003 -0.00691 D87 3.13131 0.00002 0.00000 0.00010 0.00010 3.13142 D88 1.84832 0.00006 0.00000 0.00052 0.00052 1.84883 D89 -1.29113 0.00002 0.00000 0.00032 0.00032 -1.29081 D90 0.00329 0.00002 0.00000 0.00012 0.00012 0.00341 D91 -3.13616 -0.00002 0.00000 -0.00008 -0.00008 -3.13623 D92 -3.05411 0.00002 0.00000 -0.00022 -0.00022 -3.05432 D93 0.08963 -0.00001 0.00000 -0.00041 -0.00041 0.08922 D94 -0.00758 -0.00001 0.00000 -0.00010 -0.00010 -0.00768 D95 3.13231 0.00002 0.00000 0.00006 0.00006 3.13236 D96 0.00888 0.00000 0.00000 0.00004 0.00004 0.00892 D97 -3.13006 -0.00001 0.00000 -0.00001 -0.00001 -3.13007 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.016304 0.001800 NO RMS Displacement 0.003734 0.001200 NO Predicted change in Energy=-3.221489D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.708538 -0.797462 -0.659408 2 6 0 1.545926 -1.313300 0.018890 3 6 0 1.586804 1.366021 -0.041674 4 6 0 2.737728 0.785501 -0.686644 5 1 0 3.647973 -1.079783 -0.108309 6 1 0 2.790139 -1.188969 -1.705625 7 1 0 3.679585 1.053008 -0.132202 8 1 0 2.847433 1.135785 -1.744611 9 6 0 1.156915 -0.732475 1.278381 10 1 0 0.147888 -1.083764 1.611244 11 1 0 1.898531 -0.992831 2.083378 12 6 0 1.174612 0.854789 1.240561 13 1 0 0.171456 1.244517 1.547419 14 1 0 1.915566 1.136471 2.038971 15 1 0 1.023034 2.158512 -0.546059 16 1 0 0.956452 -2.111590 -0.445465 17 6 0 -0.664727 -0.647834 -1.317398 18 1 0 -1.074234 -1.320225 -0.564083 19 6 0 -0.649404 0.710973 -1.345577 20 1 0 -1.042467 1.423190 -0.620634 21 6 0 -0.084529 1.134955 -2.660032 22 6 0 -0.107433 -1.138439 -2.611792 23 8 0 0.227163 -0.021317 -3.404637 24 8 0 0.150126 2.207343 -3.189347 25 8 0 0.107688 -2.236741 -3.094168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441474 0.000000 3 C 2.514069 2.680317 0.000000 4 C 1.583466 2.514585 1.441393 0.000000 5 H 1.125146 2.118800 3.199190 2.154601 0.000000 6 H 1.120048 2.130136 3.277915 2.222522 1.816375 7 H 2.155253 3.189787 2.117996 1.125194 2.133159 8 H 2.221351 3.286621 2.131241 1.119834 2.868290 9 C 2.483301 1.440487 2.516155 2.943560 2.872090 10 H 3.434350 2.131381 3.286953 3.934680 3.899676 11 H 2.866559 2.118759 3.190173 3.397019 2.805638 12 C 2.948347 2.516141 1.440620 2.482388 3.417534 13 H 3.934025 3.281462 2.131475 3.433290 4.497775 14 H 3.413232 3.196677 2.118929 2.868468 3.538903 15 H 3.404637 3.556130 1.095574 2.201158 4.191478 16 H 2.200571 1.095615 3.557270 3.409435 2.902169 17 C 3.440096 2.667489 3.279097 3.745531 4.499762 18 H 3.819914 2.684240 3.817061 4.356622 4.750241 19 C 3.744593 3.283127 2.670183 3.451435 4.817166 20 H 4.359225 3.820621 2.692866 3.834172 5.341122 21 C 3.941821 3.978562 3.114891 3.461431 5.034672 22 C 3.443510 3.112019 3.968409 3.937344 4.513750 23 O 3.780993 3.889588 3.883665 3.787001 4.867039 24 O 4.687741 4.963464 3.560859 3.870509 5.703765 25 O 3.842396 3.551395 4.948273 4.674102 4.773628 6 7 8 9 10 6 H 0.000000 7 H 2.879798 0.000000 8 H 2.325787 1.816367 0.000000 9 C 3.432215 3.397287 3.935318 0.000000 10 H 4.241955 4.480879 4.845173 1.119079 0.000000 11 H 3.897433 3.502343 4.481620 1.125078 1.815469 12 C 3.932797 2.863330 3.433444 1.587814 2.224760 13 H 4.833389 3.894197 4.243835 2.225311 2.329275 14 H 4.493836 2.798701 3.896649 2.155692 2.870032 15 H 3.958899 2.907005 2.410587 3.421157 3.991515 16 H 2.408660 4.186677 3.976058 2.216707 2.437263 17 C 3.518473 4.813585 3.962206 3.172320 3.070395 18 H 4.031592 5.330812 4.775470 2.952651 2.506300 19 C 3.945867 4.508815 3.545076 3.497354 3.549584 20 H 4.763345 4.761657 4.059218 3.618071 3.561326 21 C 3.817752 4.534886 3.071547 4.532060 4.818768 22 C 3.036382 5.029146 3.828229 4.110575 4.231100 23 O 3.289210 4.876702 3.310648 4.827095 5.127781 24 O 4.550389 4.809959 3.242062 5.442127 5.820401 25 O 3.197096 5.688070 4.549884 4.741612 4.844778 11 12 13 14 15 11 H 0.000000 12 C 2.155946 0.000000 13 H 2.876763 1.119094 0.000000 14 H 2.129834 1.125085 1.815273 0.000000 15 H 4.196594 2.216908 2.437873 2.919514 0.000000 16 H 2.921332 3.419018 3.981364 4.200265 4.271805 17 C 4.272540 3.490588 3.533747 4.594222 3.364384 18 H 3.994192 3.611750 3.547969 4.663706 4.062077 19 C 4.599201 3.167937 3.054162 4.267937 2.351945 20 H 4.668866 2.950011 2.491182 3.988191 2.193754 21 C 5.564165 4.108351 4.216654 5.106957 2.596776 22 C 5.107809 4.522966 4.801593 5.558538 4.051554 23 O 5.818558 4.821109 5.111585 5.815845 3.681920 24 O 6.410902 4.743739 4.833678 5.621286 2.784120 25 O 5.617955 5.430080 5.802375 6.402821 5.162264 16 17 18 19 20 16 H 0.000000 17 C 2.351823 0.000000 18 H 2.182662 1.089629 0.000000 19 C 3.369842 1.359185 2.217426 0.000000 20 H 4.064607 2.217500 2.744182 1.089630 0.000000 21 C 4.065464 2.305998 3.376452 1.492191 2.271534 22 C 2.602277 1.492221 2.271753 2.305939 3.376528 23 O 3.695646 2.354688 3.383718 2.354643 3.383671 24 O 5.179984 3.510017 4.564517 2.505566 2.938616 25 O 2.784186 2.505627 2.939095 3.509954 4.564683 21 22 23 24 25 21 C 0.000000 22 C 2.274021 0.000000 23 O 1.410160 1.410149 0.000000 24 O 1.218711 3.405021 2.240359 0.000000 25 O 3.404961 1.218701 2.240262 4.445307 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360880 0.799169 1.449696 2 6 0 1.426193 1.337658 0.114178 3 6 0 1.414429 -1.342559 0.134145 4 6 0 1.363834 -0.784247 1.462054 5 1 0 2.278850 1.079864 2.036632 6 1 0 0.465127 1.173751 2.008107 7 1 0 2.290671 -1.053259 2.040558 8 1 0 0.476980 -1.151806 2.038611 9 6 0 2.372196 0.780322 -0.818269 10 1 0 2.202368 1.147377 -1.861709 11 1 0 3.425304 1.045042 -0.523843 12 6 0 2.360513 -0.807434 -0.811346 13 1 0 2.176716 -1.181727 -1.849851 14 1 0 3.412182 -1.084752 -0.523413 15 1 0 0.714632 -2.136620 -0.148759 16 1 0 0.736342 2.134987 -0.183721 17 6 0 -0.769006 0.675415 -1.248920 18 1 0 -0.293135 1.363561 -1.946984 19 6 0 -0.775197 -0.683750 -1.244762 20 1 0 -0.304952 -1.380581 -1.938007 21 6 0 -1.680678 -1.133758 -0.147387 22 6 0 -1.668093 1.140222 -0.152417 23 8 0 -2.209566 0.007616 0.489869 24 8 0 -2.034162 -2.216547 0.286055 25 8 0 -2.007711 2.228673 0.277895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1495320 0.7172206 0.5890942 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0689780988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000436 -0.000095 -0.000324 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699260366656E-02 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005369 -0.000020955 0.000019842 2 6 0.000032335 0.000011300 -0.000042619 3 6 0.000041248 0.000030889 0.000030331 4 6 0.000011848 0.000032173 -0.000003280 5 1 0.000000312 -0.000014399 -0.000008056 6 1 0.000040528 0.000026886 0.000026252 7 1 0.000002715 0.000005971 -0.000006435 8 1 -0.000001494 -0.000002885 0.000003628 9 6 0.000007789 0.000021032 -0.000005983 10 1 0.000005234 -0.000004689 0.000009882 11 1 0.000010410 0.000009640 -0.000006746 12 6 0.000021169 -0.000038289 -0.000008798 13 1 0.000003191 0.000008551 -0.000002649 14 1 0.000001931 -0.000012157 0.000002222 15 1 -0.000061070 -0.000012348 0.000043689 16 1 -0.000037365 -0.000009564 0.000063622 17 6 -0.000000940 -0.000028393 0.000012987 18 1 -0.000027724 -0.000016685 -0.000028142 19 6 -0.000063996 0.000000024 -0.000042245 20 1 0.000025480 0.000032599 -0.000021243 21 6 0.000052658 -0.000030494 0.000005491 22 6 -0.000015586 0.000045074 -0.000005696 23 8 -0.000009366 0.000007110 -0.000010503 24 8 -0.000009376 -0.000002277 -0.000002598 25 8 -0.000035302 -0.000038112 -0.000022953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063996 RMS 0.000025038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086935 RMS 0.000017051 Search for a saddle point. Step number 125 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00351 0.00024 0.00223 0.00374 0.00495 Eigenvalues --- 0.00758 0.01060 0.01464 0.01870 0.02027 Eigenvalues --- 0.02107 0.02587 0.02979 0.03090 0.03379 Eigenvalues --- 0.03668 0.03727 0.03841 0.04012 0.04463 Eigenvalues --- 0.04531 0.04835 0.04980 0.05349 0.05498 Eigenvalues --- 0.06063 0.06377 0.06539 0.06744 0.06953 Eigenvalues --- 0.07530 0.07668 0.08380 0.09091 0.09829 Eigenvalues --- 0.10854 0.12431 0.12966 0.14540 0.16157 Eigenvalues --- 0.16822 0.18329 0.20914 0.25961 0.28748 Eigenvalues --- 0.29251 0.31572 0.31700 0.31961 0.32702 Eigenvalues --- 0.33116 0.33685 0.34759 0.35141 0.35366 Eigenvalues --- 0.35716 0.36017 0.37759 0.38235 0.39001 Eigenvalues --- 0.39942 0.45870 0.46537 0.47691 0.48826 Eigenvalues --- 0.59371 0.70084 1.18631 1.19580 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 D40 1 0.47641 0.29818 0.26125 -0.24202 0.24190 D42 D49 D50 A18 D62 1 0.22758 -0.22586 -0.20067 -0.16102 -0.14904 RFO step: Lambda0=1.596255595D-08 Lambda=-2.85338265D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118691 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72399 0.00003 0.00000 0.00003 0.00003 2.72402 R2 2.99232 0.00002 0.00000 -0.00003 -0.00003 2.99229 R3 2.12622 0.00000 0.00000 0.00001 0.00001 2.12623 R4 2.11658 -0.00003 0.00000 0.00002 0.00002 2.11660 R5 2.72213 -0.00001 0.00000 0.00006 0.00006 2.72218 R6 2.07041 0.00000 0.00000 -0.00001 -0.00001 2.07040 R7 5.04082 0.00009 0.00000 -0.00053 -0.00053 5.04030 R8 2.72384 0.00000 0.00000 0.00006 0.00006 2.72390 R9 2.72238 -0.00002 0.00000 0.00011 0.00011 2.72249 R10 2.07034 0.00000 0.00000 -0.00002 -0.00002 2.07031 R11 5.04591 0.00004 0.00000 -0.00171 -0.00171 5.04420 R12 2.12631 0.00000 0.00000 0.00001 0.00001 2.12632 R13 2.11618 0.00000 0.00000 -0.00005 -0.00005 2.11613 R14 2.11475 0.00000 0.00000 -0.00001 -0.00001 2.11474 R15 2.12609 0.00000 0.00000 0.00002 0.00002 2.12611 R16 3.00053 -0.00003 0.00000 -0.00024 -0.00024 3.00029 R17 2.11478 0.00000 0.00000 0.00002 0.00002 2.11480 R18 2.12610 0.00000 0.00000 0.00002 0.00002 2.12612 R19 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05909 R20 2.56849 0.00003 0.00000 0.00009 0.00009 2.56857 R21 2.81989 0.00000 0.00000 -0.00003 -0.00003 2.81986 R22 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 R23 2.81983 0.00001 0.00000 -0.00001 -0.00001 2.81983 R24 2.66482 0.00000 0.00000 -0.00001 -0.00001 2.66481 R25 2.30303 0.00000 0.00000 0.00001 0.00001 2.30304 R26 2.66480 0.00000 0.00000 -0.00001 -0.00001 2.66478 R27 2.30301 0.00004 0.00000 0.00001 0.00001 2.30302 A1 1.96135 -0.00001 0.00000 -0.00001 -0.00001 1.96134 A2 1.93173 0.00000 0.00000 -0.00003 -0.00003 1.93170 A3 1.95327 0.00003 0.00000 0.00002 0.00002 1.95329 A4 1.81715 0.00001 0.00000 0.00002 0.00002 1.81717 A5 1.90925 -0.00002 0.00000 0.00013 0.00013 1.90938 A6 1.88491 -0.00001 0.00000 -0.00014 -0.00014 1.88477 A7 2.07711 -0.00003 0.00000 -0.00009 -0.00009 2.07702 A8 2.08892 0.00004 0.00000 0.00022 0.00022 2.08913 A9 1.92134 0.00002 0.00000 -0.00072 -0.00072 1.92062 A10 2.11656 -0.00002 0.00000 -0.00012 -0.00012 2.11644 A11 1.68466 0.00001 0.00000 0.00089 0.00089 1.68554 A12 1.07420 -0.00001 0.00000 -0.00005 -0.00005 1.07416 A13 2.07580 -0.00002 0.00000 -0.00021 -0.00021 2.07559 A14 2.09003 0.00002 0.00000 0.00028 0.00028 2.09031 A15 1.92986 0.00001 0.00000 0.00017 0.00017 1.93003 A16 2.11675 -0.00001 0.00000 -0.00004 -0.00004 2.11670 A17 1.67896 0.00001 0.00000 -0.00016 -0.00016 1.67880 A18 1.07206 -0.00001 0.00000 0.00087 0.00087 1.07293 A19 1.96081 0.00000 0.00000 0.00001 0.00001 1.96082 A20 1.81793 0.00001 0.00000 0.00011 0.00011 1.81804 A21 1.90790 -0.00001 0.00000 -0.00014 -0.00014 1.90776 A22 1.93065 -0.00001 0.00000 -0.00011 -0.00011 1.93054 A23 1.95518 0.00001 0.00000 0.00016 0.00016 1.95534 A24 1.88511 0.00000 0.00000 -0.00003 -0.00003 1.88508 A25 1.95735 0.00000 0.00000 0.00005 0.00005 1.95740 A26 1.93294 0.00000 0.00000 -0.00017 -0.00017 1.93277 A27 1.95977 0.00001 0.00000 0.00001 0.00001 1.95978 A28 1.88481 0.00000 0.00000 0.00003 0.00003 1.88484 A29 1.90809 0.00000 0.00000 -0.00003 -0.00003 1.90806 A30 1.81422 -0.00001 0.00000 0.00011 0.00012 1.81434 A31 1.95966 0.00001 0.00000 0.00007 0.00007 1.95972 A32 1.95730 0.00000 0.00000 -0.00012 -0.00012 1.95718 A33 1.93301 0.00000 0.00000 -0.00001 -0.00001 1.93300 A34 1.90881 0.00000 0.00000 0.00016 0.00016 1.90897 A35 1.81390 0.00000 0.00000 -0.00001 0.00000 1.81389 A36 1.88449 0.00000 0.00000 -0.00009 -0.00009 1.88439 A37 1.38083 0.00002 0.00000 0.00029 0.00029 1.38113 A38 1.82394 -0.00003 0.00000 -0.00058 -0.00058 1.82335 A39 1.61382 0.00004 0.00000 0.00077 0.00077 1.61459 A40 2.25943 0.00000 0.00000 0.00007 0.00007 2.25949 A41 2.13788 0.00000 0.00000 -0.00007 -0.00007 2.13780 A42 1.88230 0.00000 0.00000 -0.00003 -0.00003 1.88226 A43 1.81787 0.00002 0.00000 0.00069 0.00069 1.81856 A44 1.38663 -0.00003 0.00000 -0.00082 -0.00082 1.38581 A45 1.61423 0.00002 0.00000 0.00073 0.00073 1.61496 A46 2.25957 0.00001 0.00000 0.00001 0.00001 2.25958 A47 1.88240 -0.00001 0.00000 -0.00001 -0.00001 1.88239 A48 2.13756 0.00000 0.00000 -0.00004 -0.00004 2.13752 A49 1.89213 0.00001 0.00000 0.00002 0.00002 1.89215 A50 2.35392 0.00000 0.00000 -0.00001 -0.00001 2.35391 A51 2.03713 0.00000 0.00000 0.00000 0.00000 2.03713 A52 1.89216 0.00001 0.00000 0.00004 0.00004 1.89221 A53 2.35400 -0.00001 0.00000 -0.00004 -0.00004 2.35397 A54 2.03702 0.00001 0.00000 -0.00001 -0.00001 2.03701 A55 1.87575 0.00000 0.00000 -0.00002 -0.00002 1.87573 D1 -0.79260 -0.00001 0.00000 0.00125 0.00125 -0.79136 D2 2.31214 0.00000 0.00000 0.00146 0.00146 2.31361 D3 1.12626 0.00000 0.00000 0.00182 0.00182 1.12808 D4 1.23079 0.00000 0.00000 0.00125 0.00125 1.23204 D5 -1.94765 0.00001 0.00000 0.00147 0.00147 -1.94618 D6 -3.13353 0.00001 0.00000 0.00182 0.00182 -3.13171 D7 -2.94894 0.00000 0.00000 0.00106 0.00106 -2.94788 D8 0.15581 0.00001 0.00000 0.00128 0.00128 0.15709 D9 -1.03007 0.00000 0.00000 0.00163 0.00163 -1.02844 D10 -0.01259 0.00001 0.00000 -0.00243 -0.00243 -0.01503 D11 2.07761 0.00000 0.00000 -0.00250 -0.00250 2.07512 D12 -2.19439 0.00000 0.00000 -0.00253 -0.00253 -2.19693 D13 -2.10390 0.00000 0.00000 -0.00241 -0.00241 -2.10631 D14 -0.01370 0.00000 0.00000 -0.00247 -0.00247 -0.01617 D15 1.99748 0.00000 0.00000 -0.00251 -0.00251 1.99497 D16 2.16812 0.00002 0.00000 -0.00232 -0.00232 2.16580 D17 -2.02486 0.00002 0.00000 -0.00238 -0.00238 -2.02724 D18 -0.01368 0.00002 0.00000 -0.00242 -0.00242 -0.01610 D19 2.96005 0.00002 0.00000 0.00128 0.00128 2.96134 D20 -1.21620 0.00002 0.00000 0.00124 0.00124 -1.21496 D21 0.80334 0.00002 0.00000 0.00128 0.00128 0.80461 D22 -0.14409 0.00000 0.00000 0.00105 0.00105 -0.14304 D23 1.96285 0.00000 0.00000 0.00101 0.00101 1.96385 D24 -2.30080 0.00000 0.00000 0.00105 0.00105 -2.29976 D25 0.91279 0.00000 0.00000 0.00158 0.00158 0.91437 D26 3.01972 0.00000 0.00000 0.00154 0.00154 3.02126 D27 -1.24393 0.00000 0.00000 0.00158 0.00158 -1.24235 D28 3.00829 0.00001 0.00000 -0.00006 -0.00006 3.00824 D29 -1.03703 0.00001 0.00000 0.00009 0.00009 -1.03694 D30 0.86796 0.00002 0.00000 0.00020 0.00020 0.86816 D31 -1.10786 -0.00001 0.00000 0.00003 0.00003 -1.10783 D32 1.13000 -0.00001 0.00000 0.00017 0.00017 1.13018 D33 3.03500 0.00000 0.00000 0.00028 0.00028 3.03528 D34 1.02421 -0.00003 0.00000 -0.00061 -0.00061 1.02360 D35 -3.02111 -0.00003 0.00000 -0.00046 -0.00046 -3.02158 D36 -1.11612 -0.00002 0.00000 -0.00036 -0.00036 -1.11648 D37 0.80800 0.00001 0.00000 0.00140 0.00140 0.80940 D38 -1.21533 0.00000 0.00000 0.00133 0.00133 -1.21400 D39 2.96361 0.00001 0.00000 0.00133 0.00133 2.96494 D40 -2.29646 0.00001 0.00000 0.00048 0.00048 -2.29598 D41 1.96340 0.00000 0.00000 0.00040 0.00040 1.96380 D42 -0.14085 0.00000 0.00000 0.00041 0.00041 -0.14044 D43 -1.10891 0.00000 0.00000 0.00161 0.00161 -1.10730 D44 -3.13224 -0.00001 0.00000 0.00154 0.00154 -3.13070 D45 1.04670 0.00000 0.00000 0.00155 0.00155 1.04824 D46 -0.79610 -0.00002 0.00000 0.00109 0.00109 -0.79500 D47 -2.95364 -0.00001 0.00000 0.00092 0.00092 -2.95272 D48 1.22301 -0.00001 0.00000 0.00112 0.00112 1.22413 D49 2.30777 -0.00001 0.00000 0.00204 0.00204 2.30981 D50 0.15023 -0.00001 0.00000 0.00187 0.00187 0.15210 D51 -1.95630 -0.00001 0.00000 0.00207 0.00207 -1.95423 D52 1.25710 0.00000 0.00000 0.00110 0.00110 1.25820 D53 -0.90044 0.00000 0.00000 0.00093 0.00093 -0.89951 D54 -3.00697 0.00000 0.00000 0.00113 0.00113 -3.00584 D55 1.02621 0.00001 0.00000 0.00028 0.00028 1.02649 D56 -3.01771 0.00002 0.00000 0.00012 0.00012 -3.01759 D57 -0.87819 0.00001 0.00000 -0.00001 -0.00001 -0.87820 D58 -1.13965 0.00002 0.00000 0.00054 0.00054 -1.13911 D59 1.09962 0.00002 0.00000 0.00038 0.00038 1.09999 D60 -3.04405 0.00002 0.00000 0.00025 0.00025 -3.04380 D61 3.00754 0.00003 0.00000 0.00068 0.00068 3.00822 D62 -1.03638 0.00004 0.00000 0.00053 0.00053 -1.03585 D63 1.10314 0.00003 0.00000 0.00040 0.00040 1.10354 D64 -0.00861 0.00000 0.00000 -0.00224 -0.00224 -0.01086 D65 2.17578 -0.00001 0.00000 -0.00223 -0.00223 2.17356 D66 -2.09857 -0.00001 0.00000 -0.00227 -0.00227 -2.10084 D67 -2.19262 0.00000 0.00000 -0.00229 -0.00229 -2.19491 D68 -0.00822 -0.00001 0.00000 -0.00228 -0.00228 -0.01050 D69 2.00061 -0.00001 0.00000 -0.00232 -0.00232 1.99830 D70 2.08152 0.00000 0.00000 -0.00237 -0.00237 2.07914 D71 -2.01727 0.00000 0.00000 -0.00236 -0.00236 -2.01963 D72 -0.00844 0.00000 0.00000 -0.00240 -0.00240 -0.01084 D73 0.00377 -0.00001 0.00000 -0.00048 -0.00048 0.00328 D74 -1.53004 0.00002 0.00000 0.00003 0.00003 -1.53001 D75 1.70321 0.00001 0.00000 0.00056 0.00056 1.70376 D76 1.53486 -0.00001 0.00000 -0.00056 -0.00056 1.53431 D77 0.00106 0.00001 0.00000 -0.00004 -0.00004 0.00102 D78 -3.04888 0.00001 0.00000 0.00048 0.00048 -3.04840 D79 -1.69737 -0.00004 0.00000 -0.00110 -0.00111 -1.69847 D80 3.05201 -0.00002 0.00000 -0.00059 -0.00059 3.05142 D81 0.00207 -0.00002 0.00000 -0.00007 -0.00007 0.00201 D82 -1.85860 0.00003 0.00000 0.00034 0.00034 -1.85826 D83 1.27973 0.00004 0.00000 0.00055 0.00055 1.28027 D84 3.05173 -0.00002 0.00000 -0.00051 -0.00051 3.05122 D85 -0.09313 -0.00001 0.00000 -0.00030 -0.00030 -0.09343 D86 -0.00691 0.00002 0.00000 -0.00002 -0.00002 -0.00692 D87 3.13142 0.00002 0.00000 0.00019 0.00019 3.13161 D88 1.84883 0.00005 0.00000 0.00111 0.00111 1.84994 D89 -1.29081 0.00002 0.00000 0.00102 0.00102 -1.28979 D90 0.00341 0.00002 0.00000 0.00013 0.00013 0.00354 D91 -3.13623 -0.00001 0.00000 0.00004 0.00004 -3.13619 D92 -3.05432 0.00002 0.00000 0.00060 0.00060 -3.05372 D93 0.08922 -0.00001 0.00000 0.00052 0.00052 0.08974 D94 -0.00768 -0.00001 0.00000 -0.00014 -0.00014 -0.00782 D95 3.13236 0.00001 0.00000 -0.00007 -0.00007 3.13230 D96 0.00892 0.00000 0.00000 0.00010 0.00010 0.00902 D97 -3.13007 -0.00001 0.00000 -0.00007 -0.00007 -3.13014 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004635 0.001800 NO RMS Displacement 0.001187 0.001200 YES Predicted change in Energy=-1.346904D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.707906 -0.797166 -0.660193 2 6 0 1.545820 -1.313131 0.018943 3 6 0 1.586490 1.366217 -0.041461 4 6 0 2.737928 0.785795 -0.685672 5 1 0 3.647842 -1.080645 -0.110533 6 1 0 2.788141 -1.187679 -1.706898 7 1 0 3.679192 1.052345 -0.129750 8 1 0 2.849206 1.137009 -1.743139 9 6 0 1.157846 -0.732383 1.278823 10 1 0 0.149665 -1.084669 1.613180 11 1 0 1.900917 -0.991837 2.082784 12 6 0 1.173728 0.854762 1.240568 13 1 0 0.169897 1.243584 1.546405 14 1 0 1.913621 1.137531 2.039590 15 1 0 1.023287 2.159238 -0.545619 16 1 0 0.955989 -2.111521 -0.444775 17 6 0 -0.664490 -0.647950 -1.317498 18 1 0 -1.074367 -1.320090 -0.564165 19 6 0 -0.648317 0.710890 -1.345767 20 1 0 -1.040935 1.423407 -0.620881 21 6 0 -0.083855 1.134419 -2.660541 22 6 0 -0.108268 -1.138932 -2.612191 23 8 0 0.226559 -0.022083 -3.405312 24 8 0 0.151241 2.206633 -3.190028 25 8 0 0.105721 -2.237408 -3.094693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441489 0.000000 3 C 2.514086 2.680338 0.000000 4 C 1.583450 2.514576 1.441426 0.000000 5 H 1.125152 2.118800 3.200169 2.154606 0.000000 6 H 1.120058 2.130171 3.277198 2.222615 1.816294 7 H 2.155332 3.188865 2.117949 1.125200 2.133307 8 H 2.221209 3.287390 2.131360 1.119808 2.867266 9 C 2.483277 1.440517 2.516150 2.942918 2.872574 10 H 3.434454 2.131439 3.287727 3.934775 3.899800 11 H 2.865842 2.118670 3.189310 3.394836 2.805401 12 C 2.948806 2.516065 1.440679 2.482313 3.419432 13 H 3.933856 3.280716 2.131454 3.433151 4.499288 14 H 3.415079 3.197505 2.118982 2.868842 3.542719 15 H 3.404614 3.556560 1.095562 2.201354 4.192188 16 H 2.200716 1.095610 3.557367 3.409953 2.901810 17 C 3.439095 2.667211 3.279032 3.745835 4.498912 18 H 3.819458 2.684295 3.817017 4.356960 4.749987 19 C 3.742790 3.282276 2.669275 3.450796 4.815848 20 H 4.357327 3.819596 2.691163 3.832826 5.339978 21 C 3.940349 3.978188 3.115023 3.461807 5.033351 22 C 3.443535 3.112751 3.969462 3.939147 4.513320 23 O 3.780677 3.890087 3.884879 3.788942 4.866344 24 O 4.686087 4.962972 3.560858 3.870598 5.702255 25 O 3.843496 3.552872 4.949850 4.676714 4.773881 6 7 8 9 10 6 H 0.000000 7 H 2.880811 0.000000 8 H 2.325772 1.816334 0.000000 9 C 3.432154 3.395072 3.935426 0.000000 10 H 4.242061 4.479083 4.846467 1.119074 0.000000 11 H 3.897077 3.498035 4.479835 1.125089 1.815496 12 C 3.932613 2.862544 3.433569 1.587686 2.224621 13 H 4.832207 3.893741 4.243955 2.225330 2.329299 14 H 4.495282 2.798309 3.896711 2.155584 2.869066 15 H 3.957920 2.907231 2.411014 3.421720 3.993315 16 H 2.408988 4.186302 3.977810 2.216654 2.437162 17 C 3.516192 4.813452 3.964001 3.173156 3.072856 18 H 4.030179 5.330429 4.777210 2.953773 2.508885 19 C 3.942617 4.508062 3.545722 3.497675 3.551926 20 H 4.760149 4.760093 4.058901 3.618140 3.563566 21 C 3.814438 4.535655 3.073187 4.532699 4.821159 22 C 3.034982 5.030811 3.831684 4.111972 4.233583 23 O 3.287085 4.878973 3.314300 4.828348 5.130328 24 O 4.546897 4.810833 3.242930 5.442582 5.822669 25 O 3.197388 5.690611 4.554129 4.743385 4.847144 11 12 13 14 15 11 H 0.000000 12 C 2.155936 0.000000 13 H 2.877715 1.119105 0.000000 14 H 2.129844 1.125094 1.815228 0.000000 15 H 4.196190 2.216924 2.437880 2.918884 0.000000 16 H 2.921495 3.418571 3.979883 4.200651 4.272480 17 C 4.273347 3.490114 3.532144 4.593979 3.365218 18 H 3.995798 3.611228 3.546141 4.663422 4.062784 19 C 4.599221 3.166966 3.052523 4.266871 2.352065 20 H 4.668800 2.948403 2.489091 3.986130 2.192743 21 C 5.564119 4.108330 4.216006 5.106971 2.597867 22 C 5.108938 4.523503 4.800799 5.559621 4.053278 23 O 5.819201 4.821845 5.111226 5.817031 3.683855 24 O 6.410470 4.743755 4.833384 5.621198 2.784889 25 O 5.619648 5.431081 5.801828 6.404653 5.164320 16 17 18 19 20 16 H 0.000000 17 C 2.351519 0.000000 18 H 2.182421 1.089625 0.000000 19 C 3.369213 1.359230 2.217498 0.000000 20 H 4.063796 2.217545 2.744286 1.089628 0.000000 21 C 4.065345 2.306023 3.376466 1.492188 2.271504 22 C 2.603126 1.492205 2.271690 2.305932 3.376502 23 O 3.696296 2.354707 3.383689 2.354652 3.383643 24 O 5.179816 3.510047 4.564542 2.505562 2.938578 25 O 2.785834 2.505598 2.938988 3.509954 4.564661 21 22 23 24 25 21 C 0.000000 22 C 2.273996 0.000000 23 O 1.410156 1.410143 0.000000 24 O 1.218716 3.405003 2.240356 0.000000 25 O 3.404944 1.218708 2.240257 4.445297 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.359374 0.798463 1.450281 2 6 0 1.425496 1.338153 0.115270 3 6 0 1.415498 -1.342108 0.132923 4 6 0 1.365286 -0.784937 1.461361 5 1 0 2.276029 1.080427 2.038675 6 1 0 0.462259 1.171056 2.007856 7 1 0 2.293256 -1.052811 2.038588 8 1 0 0.479767 -1.154446 2.038674 9 6 0 2.372797 0.782211 -0.816738 10 1 0 2.204574 1.150968 -1.859833 11 1 0 3.425452 1.046446 -0.520221 12 6 0 2.360913 -0.805425 -0.812443 13 1 0 2.176264 -1.178144 -1.851376 14 1 0 3.412790 -1.083354 -0.525830 15 1 0 0.716714 -2.136934 -0.150290 16 1 0 0.735574 2.135382 -0.182714 17 6 0 -0.769083 0.675825 -1.248238 18 1 0 -0.293715 1.364563 -1.946053 19 6 0 -0.774093 -0.683391 -1.244326 20 1 0 -0.303154 -1.379694 -1.937628 21 6 0 -1.679903 -1.134369 -0.147625 22 6 0 -1.669370 1.139598 -0.152303 23 8 0 -2.210340 0.006419 0.489382 24 8 0 -2.032699 -2.217550 0.285414 25 8 0 -2.010374 2.227684 0.277853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1497082 0.7170753 0.5889484 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0587914485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000290 0.000062 -0.000299 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699279759920E-02 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010501 -0.000000587 0.000013293 2 6 -0.000000469 0.000007514 -0.000043726 3 6 0.000056425 0.000017466 0.000036739 4 6 -0.000001014 0.000021296 -0.000012381 5 1 0.000001154 -0.000009661 -0.000006695 6 1 0.000030540 0.000027491 0.000027796 7 1 0.000000584 0.000002647 -0.000002651 8 1 -0.000009128 0.000005714 -0.000004921 9 6 0.000005587 0.000009420 -0.000004670 10 1 0.000003457 -0.000002385 0.000006684 11 1 0.000006014 0.000004123 -0.000004008 12 6 0.000012986 -0.000026355 -0.000008624 13 1 0.000002585 0.000006928 -0.000001002 14 1 0.000001980 -0.000008128 0.000001254 15 1 -0.000049360 -0.000018742 0.000025076 16 1 -0.000019863 -0.000016880 0.000053819 17 6 0.000012749 -0.000007706 0.000017636 18 1 -0.000021906 -0.000009607 -0.000019617 19 6 -0.000058811 -0.000002733 -0.000037161 20 1 0.000019676 0.000027459 -0.000017964 21 6 0.000049948 -0.000019530 0.000012062 22 6 -0.000017110 0.000026002 -0.000007327 23 8 0.000000468 0.000005895 -0.000004692 24 8 -0.000008911 -0.000006204 0.000000206 25 8 -0.000028082 -0.000033437 -0.000019125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058811 RMS 0.000021002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056291 RMS 0.000012932 Search for a saddle point. Step number 126 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00322 0.00027 0.00236 0.00404 0.00536 Eigenvalues --- 0.00752 0.01058 0.01463 0.01861 0.02013 Eigenvalues --- 0.02107 0.02587 0.02955 0.03090 0.03376 Eigenvalues --- 0.03668 0.03727 0.03841 0.04008 0.04461 Eigenvalues --- 0.04530 0.04836 0.04961 0.05336 0.05473 Eigenvalues --- 0.06062 0.06377 0.06533 0.06719 0.06949 Eigenvalues --- 0.07529 0.07660 0.08379 0.09066 0.09806 Eigenvalues --- 0.10832 0.12424 0.12966 0.14540 0.16114 Eigenvalues --- 0.16801 0.18320 0.20757 0.25909 0.28740 Eigenvalues --- 0.29019 0.31569 0.31699 0.31961 0.32638 Eigenvalues --- 0.33103 0.33683 0.34749 0.35137 0.35365 Eigenvalues --- 0.35702 0.36002 0.37759 0.38165 0.38983 Eigenvalues --- 0.39899 0.45788 0.46537 0.47681 0.48689 Eigenvalues --- 0.59367 0.70033 1.18624 1.19554 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D40 D51 1 0.45439 0.29746 0.25468 0.23536 -0.22520 D42 D49 D50 A18 D62 1 0.22128 -0.20837 -0.18565 -0.15121 -0.15072 RFO step: Lambda0=4.231905364D-11 Lambda=-2.41236705D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00157846 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72402 0.00003 0.00000 0.00005 0.00005 2.72407 R2 2.99229 0.00000 0.00000 -0.00004 -0.00004 2.99224 R3 2.12623 0.00000 0.00000 0.00000 0.00000 2.12623 R4 2.11660 -0.00003 0.00000 -0.00001 -0.00001 2.11660 R5 2.72218 -0.00001 0.00000 0.00001 0.00001 2.72220 R6 2.07040 0.00000 0.00000 -0.00001 -0.00001 2.07039 R7 5.04030 0.00006 0.00000 -0.00018 -0.00018 5.04012 R8 2.72390 -0.00002 0.00000 -0.00002 -0.00002 2.72388 R9 2.72249 -0.00001 0.00000 0.00008 0.00008 2.72257 R10 2.07031 0.00000 0.00000 -0.00001 -0.00001 2.07030 R11 5.04420 0.00003 0.00000 -0.00042 -0.00042 5.04378 R12 2.12632 0.00000 0.00000 0.00001 0.00001 2.12633 R13 2.11613 0.00001 0.00000 -0.00003 -0.00003 2.11611 R14 2.11474 0.00000 0.00000 -0.00001 -0.00001 2.11473 R15 2.12611 0.00000 0.00000 0.00002 0.00002 2.12613 R16 3.00029 -0.00002 0.00000 -0.00018 -0.00018 3.00011 R17 2.11480 0.00000 0.00000 0.00003 0.00003 2.11483 R18 2.12612 0.00000 0.00000 0.00001 0.00001 2.12613 R19 2.05909 0.00000 0.00000 -0.00001 -0.00001 2.05908 R20 2.56857 0.00001 0.00000 0.00001 0.00002 2.56859 R21 2.81986 0.00001 0.00000 0.00002 0.00002 2.81988 R22 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05909 R23 2.81983 0.00000 0.00000 -0.00001 -0.00001 2.81982 R24 2.66481 0.00000 0.00000 0.00000 0.00000 2.66480 R25 2.30304 -0.00001 0.00000 0.00001 0.00001 2.30305 R26 2.66478 0.00000 0.00000 0.00000 0.00000 2.66479 R27 2.30302 0.00003 0.00000 0.00001 0.00001 2.30303 A1 1.96134 0.00000 0.00000 0.00007 0.00007 1.96141 A2 1.93170 0.00000 0.00000 0.00005 0.00005 1.93175 A3 1.95329 0.00002 0.00000 -0.00011 -0.00010 1.95318 A4 1.81717 0.00001 0.00000 -0.00003 -0.00003 1.81715 A5 1.90938 -0.00002 0.00000 0.00011 0.00011 1.90949 A6 1.88477 -0.00001 0.00000 -0.00010 -0.00010 1.88467 A7 2.07702 -0.00002 0.00000 -0.00008 -0.00008 2.07694 A8 2.08913 0.00003 0.00000 0.00026 0.00026 2.08939 A9 1.92062 0.00001 0.00000 -0.00152 -0.00152 1.91911 A10 2.11644 -0.00001 0.00000 -0.00017 -0.00017 2.11626 A11 1.68554 0.00001 0.00000 0.00165 0.00165 1.68720 A12 1.07416 0.00000 0.00000 -0.00004 -0.00004 1.07411 A13 2.07559 0.00000 0.00000 -0.00007 -0.00007 2.07552 A14 2.09031 0.00001 0.00000 0.00021 0.00021 2.09053 A15 1.93003 0.00000 0.00000 -0.00046 -0.00046 1.92956 A16 2.11670 -0.00001 0.00000 -0.00013 -0.00013 2.11657 A17 1.67880 0.00001 0.00000 0.00040 0.00040 1.67921 A18 1.07293 -0.00001 0.00000 0.00042 0.00042 1.07335 A19 1.96082 0.00000 0.00000 -0.00005 -0.00005 1.96077 A20 1.81804 0.00000 0.00000 0.00012 0.00012 1.81816 A21 1.90776 0.00000 0.00000 -0.00009 -0.00009 1.90767 A22 1.93054 -0.00001 0.00000 -0.00006 -0.00006 1.93048 A23 1.95534 0.00000 0.00000 0.00007 0.00007 1.95541 A24 1.88508 0.00000 0.00000 0.00002 0.00002 1.88509 A25 1.95740 0.00000 0.00000 0.00007 0.00007 1.95746 A26 1.93277 0.00000 0.00000 -0.00015 -0.00015 1.93262 A27 1.95978 0.00001 0.00000 -0.00001 -0.00001 1.95977 A28 1.88484 0.00000 0.00000 0.00005 0.00005 1.88490 A29 1.90806 0.00000 0.00000 -0.00008 -0.00008 1.90798 A30 1.81434 0.00000 0.00000 0.00012 0.00013 1.81446 A31 1.95972 0.00000 0.00000 0.00008 0.00007 1.95980 A32 1.95718 0.00000 0.00000 -0.00014 -0.00014 1.95704 A33 1.93300 0.00000 0.00000 0.00003 0.00003 1.93303 A34 1.90897 0.00000 0.00000 0.00015 0.00015 1.90912 A35 1.81389 0.00000 0.00000 -0.00001 -0.00001 1.81389 A36 1.88439 0.00000 0.00000 -0.00010 -0.00010 1.88429 A37 1.38113 0.00002 0.00000 0.00042 0.00042 1.38155 A38 1.82335 -0.00002 0.00000 -0.00025 -0.00025 1.82311 A39 1.61459 0.00003 0.00000 -0.00003 -0.00003 1.61456 A40 2.25949 0.00000 0.00000 0.00004 0.00004 2.25954 A41 2.13780 -0.00001 0.00000 -0.00004 -0.00004 2.13777 A42 1.88226 0.00000 0.00000 -0.00003 -0.00003 1.88224 A43 1.81856 0.00002 0.00000 0.00029 0.00029 1.81885 A44 1.38581 -0.00002 0.00000 -0.00038 -0.00038 1.38543 A45 1.61496 0.00000 0.00000 0.00043 0.00043 1.61539 A46 2.25958 0.00001 0.00000 0.00006 0.00006 2.25964 A47 1.88239 -0.00001 0.00000 0.00001 0.00001 1.88240 A48 2.13752 0.00000 0.00000 -0.00010 -0.00010 2.13741 A49 1.89215 0.00001 0.00000 0.00001 0.00001 1.89215 A50 2.35391 0.00000 0.00000 -0.00001 -0.00001 2.35390 A51 2.03713 0.00000 0.00000 0.00000 0.00000 2.03713 A52 1.89221 0.00000 0.00000 0.00002 0.00002 1.89222 A53 2.35397 -0.00001 0.00000 -0.00001 -0.00001 2.35396 A54 2.03701 0.00001 0.00000 -0.00001 -0.00001 2.03700 A55 1.87573 0.00000 0.00000 -0.00001 -0.00001 1.87572 D1 -0.79136 -0.00001 0.00000 0.00158 0.00158 -0.78978 D2 2.31361 0.00000 0.00000 0.00185 0.00185 2.31546 D3 1.12808 0.00000 0.00000 0.00257 0.00257 1.13065 D4 1.23204 0.00000 0.00000 0.00162 0.00162 1.23366 D5 -1.94618 0.00001 0.00000 0.00189 0.00189 -1.94429 D6 -3.13171 0.00000 0.00000 0.00261 0.00261 -3.12910 D7 -2.94788 0.00000 0.00000 0.00146 0.00146 -2.94642 D8 0.15709 0.00001 0.00000 0.00173 0.00173 0.15882 D9 -1.02844 0.00001 0.00000 0.00245 0.00245 -1.02599 D10 -0.01503 0.00001 0.00000 -0.00290 -0.00290 -0.01793 D11 2.07512 0.00000 0.00000 -0.00292 -0.00292 2.07219 D12 -2.19693 0.00001 0.00000 -0.00289 -0.00289 -2.19981 D13 -2.10631 0.00000 0.00000 -0.00298 -0.00298 -2.10929 D14 -0.01617 0.00000 0.00000 -0.00300 -0.00300 -0.01917 D15 1.99497 0.00000 0.00000 -0.00296 -0.00296 1.99201 D16 2.16580 0.00002 0.00000 -0.00290 -0.00291 2.16290 D17 -2.02724 0.00001 0.00000 -0.00293 -0.00293 -2.03016 D18 -0.01610 0.00002 0.00000 -0.00289 -0.00289 -0.01899 D19 2.96134 0.00001 0.00000 0.00144 0.00144 2.96277 D20 -1.21496 0.00001 0.00000 0.00144 0.00144 -1.21352 D21 0.80461 0.00001 0.00000 0.00150 0.00150 0.80611 D22 -0.14304 0.00000 0.00000 0.00115 0.00115 -0.14189 D23 1.96385 0.00000 0.00000 0.00116 0.00116 1.96501 D24 -2.29976 -0.00001 0.00000 0.00121 0.00121 -2.29854 D25 0.91437 0.00000 0.00000 0.00218 0.00218 0.91655 D26 3.02126 0.00000 0.00000 0.00219 0.00219 3.02345 D27 -1.24235 0.00000 0.00000 0.00225 0.00225 -1.24010 D28 3.00824 0.00001 0.00000 -0.00010 -0.00010 3.00814 D29 -1.03694 0.00001 0.00000 0.00003 0.00003 -1.03691 D30 0.86816 0.00002 0.00000 -0.00004 -0.00004 0.86812 D31 -1.10783 -0.00001 0.00000 0.00008 0.00008 -1.10774 D32 1.13018 0.00000 0.00000 0.00021 0.00021 1.13039 D33 3.03528 0.00000 0.00000 0.00014 0.00014 3.03542 D34 1.02360 -0.00003 0.00000 -0.00105 -0.00105 1.02256 D35 -3.02158 -0.00002 0.00000 -0.00092 -0.00092 -3.02249 D36 -1.11648 -0.00001 0.00000 -0.00099 -0.00099 -1.11746 D37 0.80940 0.00000 0.00000 0.00153 0.00153 0.81093 D38 -1.21400 0.00000 0.00000 0.00145 0.00145 -1.21255 D39 2.96494 0.00001 0.00000 0.00142 0.00142 2.96637 D40 -2.29598 0.00001 0.00000 0.00107 0.00107 -2.29491 D41 1.96380 0.00001 0.00000 0.00099 0.00099 1.96479 D42 -0.14044 0.00001 0.00000 0.00096 0.00096 -0.13948 D43 -1.10730 -0.00001 0.00000 0.00139 0.00139 -1.10591 D44 -3.13070 -0.00001 0.00000 0.00131 0.00131 -3.12940 D45 1.04824 0.00000 0.00000 0.00128 0.00128 1.04952 D46 -0.79500 -0.00001 0.00000 0.00153 0.00153 -0.79348 D47 -2.95272 -0.00001 0.00000 0.00138 0.00138 -2.95134 D48 1.22413 -0.00001 0.00000 0.00158 0.00158 1.22572 D49 2.30981 -0.00001 0.00000 0.00200 0.00200 2.31182 D50 0.15210 -0.00001 0.00000 0.00185 0.00185 0.15395 D51 -1.95423 -0.00001 0.00000 0.00206 0.00206 -1.95218 D52 1.25820 0.00000 0.00000 0.00121 0.00121 1.25941 D53 -0.89951 0.00000 0.00000 0.00106 0.00106 -0.89845 D54 -3.00584 0.00000 0.00000 0.00127 0.00127 -3.00458 D55 1.02649 0.00001 0.00000 0.00097 0.00097 1.02745 D56 -3.01759 0.00002 0.00000 0.00095 0.00095 -3.01664 D57 -0.87820 0.00002 0.00000 0.00079 0.00079 -0.87741 D58 -1.13911 0.00001 0.00000 0.00101 0.00101 -1.13810 D59 1.09999 0.00002 0.00000 0.00100 0.00100 1.10099 D60 -3.04380 0.00002 0.00000 0.00084 0.00084 -3.04296 D61 3.00822 0.00002 0.00000 0.00148 0.00148 3.00971 D62 -1.03585 0.00003 0.00000 0.00147 0.00147 -1.03438 D63 1.10354 0.00003 0.00000 0.00131 0.00131 1.10485 D64 -0.01086 -0.00001 0.00000 -0.00287 -0.00287 -0.01373 D65 2.17356 0.00000 0.00000 -0.00289 -0.00289 2.17067 D66 -2.10084 0.00000 0.00000 -0.00294 -0.00294 -2.10378 D67 -2.19491 0.00000 0.00000 -0.00289 -0.00289 -2.19780 D68 -0.01050 0.00000 0.00000 -0.00291 -0.00291 -0.01341 D69 1.99830 0.00000 0.00000 -0.00296 -0.00296 1.99533 D70 2.07914 0.00000 0.00000 -0.00298 -0.00298 2.07616 D71 -2.01963 0.00000 0.00000 -0.00299 -0.00300 -2.02263 D72 -0.01084 0.00000 0.00000 -0.00305 -0.00305 -0.01389 D73 0.00328 -0.00001 0.00000 -0.00077 -0.00077 0.00252 D74 -1.53001 0.00001 0.00000 -0.00052 -0.00052 -1.53052 D75 1.70376 0.00000 0.00000 -0.00019 -0.00019 1.70358 D76 1.53431 0.00000 0.00000 -0.00040 -0.00040 1.53391 D77 0.00102 0.00001 0.00000 -0.00015 -0.00015 0.00086 D78 -3.04840 0.00001 0.00000 0.00018 0.00018 -3.04822 D79 -1.69847 -0.00003 0.00000 -0.00063 -0.00063 -1.69911 D80 3.05142 -0.00001 0.00000 -0.00039 -0.00039 3.05103 D81 0.00201 -0.00002 0.00000 -0.00006 -0.00006 0.00195 D82 -1.85826 0.00003 0.00000 0.00031 0.00031 -1.85795 D83 1.28027 0.00003 0.00000 0.00047 0.00047 1.28074 D84 3.05122 -0.00001 0.00000 -0.00018 -0.00018 3.05105 D85 -0.09343 -0.00001 0.00000 -0.00001 -0.00001 -0.09345 D86 -0.00692 0.00002 0.00000 0.00003 0.00003 -0.00689 D87 3.13161 0.00002 0.00000 0.00020 0.00020 3.13180 D88 1.84994 0.00004 0.00000 0.00052 0.00052 1.85047 D89 -1.28979 0.00001 0.00000 0.00043 0.00043 -1.28936 D90 0.00354 0.00002 0.00000 0.00006 0.00006 0.00361 D91 -3.13619 -0.00001 0.00000 -0.00003 -0.00003 -3.13622 D92 -3.05372 0.00001 0.00000 0.00036 0.00036 -3.05336 D93 0.08974 -0.00001 0.00000 0.00026 0.00026 0.09000 D94 -0.00782 -0.00001 0.00000 -0.00004 -0.00004 -0.00786 D95 3.13230 0.00001 0.00000 0.00003 0.00003 3.13233 D96 0.00902 -0.00001 0.00000 0.00001 0.00001 0.00903 D97 -3.13014 -0.00001 0.00000 -0.00012 -0.00012 -3.13026 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007438 0.001800 NO RMS Displacement 0.001578 0.001200 NO Predicted change in Energy=-1.205925D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.706415 -0.796806 -0.661571 2 6 0 1.545329 -1.312974 0.019173 3 6 0 1.586012 1.366419 -0.040747 4 6 0 2.737605 0.786144 -0.684795 5 1 0 3.647302 -1.081787 -0.114317 6 1 0 2.784205 -1.185963 -1.708962 7 1 0 3.678546 1.051361 -0.127685 8 1 0 2.850030 1.138665 -1.741691 9 6 0 1.159278 -0.732451 1.279756 10 1 0 0.152258 -1.085887 1.616366 11 1 0 1.904464 -0.990891 2.082097 12 6 0 1.173005 0.854610 1.241108 13 1 0 0.168451 1.242294 1.546067 14 1 0 1.911864 1.138594 2.040663 15 1 0 1.023040 2.159848 -0.544502 16 1 0 0.954817 -2.111451 -0.443511 17 6 0 -0.664484 -0.647774 -1.317887 18 1 0 -1.075091 -1.319454 -0.564547 19 6 0 -0.647584 0.711055 -1.346651 20 1 0 -1.040298 1.424098 -0.622339 21 6 0 -0.082446 1.133817 -2.661377 22 6 0 -0.108136 -1.139494 -2.612255 23 8 0 0.227547 -0.023106 -3.405667 24 8 0 0.153367 2.205727 -3.191172 25 8 0 0.105267 -2.238255 -3.094377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441514 0.000000 3 C 2.514014 2.680372 0.000000 4 C 1.583428 2.514635 1.441417 0.000000 5 H 1.125153 2.118858 3.201256 2.154567 0.000000 6 H 1.120055 2.130117 3.276166 2.222678 1.816228 7 H 2.155411 3.187831 2.117904 1.125203 2.133419 8 H 2.221111 3.288377 2.131390 1.119795 2.866077 9 C 2.483249 1.440525 2.516164 2.942228 2.873280 10 H 3.434572 2.131488 3.288689 3.934954 3.900079 11 H 2.865050 2.118577 3.188226 3.392296 2.805349 12 C 2.949357 2.515983 1.440720 2.482289 3.421834 13 H 3.933556 3.279725 2.131399 3.432982 4.501181 14 H 3.417478 3.198587 2.119045 2.869528 3.547644 15 H 3.404301 3.556827 1.095554 2.201472 4.192852 16 H 2.200894 1.095603 3.557556 3.410660 2.901388 17 C 3.437430 2.667114 3.279145 3.745816 4.497605 18 H 3.818687 2.684656 3.817034 4.357138 4.749757 19 C 3.740627 3.281927 2.669053 3.450101 4.814455 20 H 4.355665 3.819499 2.690555 3.831897 5.339582 21 C 3.937547 3.977661 3.115375 3.461277 5.030650 22 C 3.441555 3.112629 3.970188 3.939724 4.510692 23 O 3.778023 3.889710 3.885730 3.789250 4.862974 24 O 4.683176 4.962372 3.561192 3.869809 5.699330 25 O 3.842173 3.553044 4.950853 4.677850 4.771184 6 7 8 9 10 6 H 0.000000 7 H 2.881997 0.000000 8 H 2.325790 1.816336 0.000000 9 C 3.431982 3.392579 3.935589 0.000000 10 H 4.242048 4.477081 4.848005 1.119068 0.000000 11 H 3.896682 3.493036 4.477774 1.125097 1.815531 12 C 3.932279 2.861825 3.433684 1.587591 2.224471 13 H 4.830509 3.893413 4.243932 2.225371 2.329299 14 H 4.497137 2.798305 3.896968 2.155499 2.867849 15 H 3.956277 2.907609 2.411217 3.422262 3.995299 16 H 2.409264 4.185908 3.979994 2.216550 2.437002 17 C 3.512271 4.813060 3.965196 3.175063 3.077150 18 H 4.027614 5.329979 4.778555 2.956084 2.513428 19 C 3.937909 4.507448 3.545731 3.499497 3.556434 20 H 4.756048 4.759318 4.058210 3.620332 3.568475 21 C 3.808696 4.535576 3.073314 4.534023 4.825065 22 C 3.030467 5.031092 3.833879 4.113365 4.236970 23 O 3.281394 4.879450 3.316013 4.829542 5.133808 24 O 4.541125 4.810862 3.242160 5.443706 5.826418 25 O 3.194277 5.691323 4.557090 4.744621 4.849872 11 12 13 14 15 11 H 0.000000 12 C 2.155961 0.000000 13 H 2.878920 1.119119 0.000000 14 H 2.129901 1.125100 1.815177 0.000000 15 H 4.195604 2.216876 2.437767 2.918227 0.000000 16 H 2.921674 3.418049 3.977989 4.201173 4.273038 17 C 4.275174 3.490268 3.531058 4.594403 3.365799 18 H 3.998803 3.611216 3.544523 4.663799 4.063017 19 C 4.600639 3.167278 3.052204 4.267021 2.352325 20 H 4.670949 2.948807 2.489199 3.986020 2.191975 21 C 5.564417 4.108953 4.216313 5.107492 2.599230 22 C 5.109753 4.523956 4.800110 5.560552 4.054728 23 O 5.819296 4.822529 5.111203 5.817988 3.685697 24 O 6.410309 4.744500 4.834238 5.621671 2.786269 25 O 5.620401 5.431603 5.801029 6.405899 5.165993 16 17 18 19 20 16 H 0.000000 17 C 2.351387 0.000000 18 H 2.182301 1.089621 0.000000 19 C 3.368960 1.359238 2.217525 0.000000 20 H 4.063566 2.217583 2.744381 1.089624 0.000000 21 C 4.065293 2.306035 3.376474 1.492183 2.271435 22 C 2.603463 1.492214 2.271673 2.305925 3.376491 23 O 3.696549 2.354731 3.383688 2.354653 3.383599 24 O 5.179767 3.510063 4.564555 2.505558 2.938483 25 O 2.786558 2.505607 2.938959 3.509952 4.564660 21 22 23 24 25 21 C 0.000000 22 C 2.273987 0.000000 23 O 1.410154 1.410145 0.000000 24 O 1.218721 3.405001 2.240358 0.000000 25 O 3.404937 1.218712 2.240255 4.445296 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.356281 0.797479 1.450691 2 6 0 1.424763 1.338412 0.116275 3 6 0 1.416489 -1.341903 0.131718 4 6 0 1.365493 -0.785891 1.460602 5 1 0 2.270757 1.080897 2.041772 6 1 0 0.456963 1.167883 2.006164 7 1 0 2.294169 -1.052389 2.037335 8 1 0 0.480881 -1.157568 2.037888 9 6 0 2.374348 0.783836 -0.814233 10 1 0 2.209044 1.154462 -1.857124 11 1 0 3.426250 1.047294 -0.514336 12 6 0 2.361894 -0.803705 -0.812860 13 1 0 2.176875 -1.174610 -1.852391 14 1 0 3.413760 -1.082533 -0.527059 15 1 0 0.718714 -2.137260 -0.152456 16 1 0 0.735225 2.135640 -0.182573 17 6 0 -0.769067 0.676001 -1.248210 18 1 0 -0.293973 1.365038 -1.945911 19 6 0 -0.773529 -0.683225 -1.244438 20 1 0 -0.302421 -1.379318 -1.937831 21 6 0 -1.679378 -1.134697 -0.147980 22 6 0 -1.669843 1.139266 -0.152449 23 8 0 -2.210488 0.005794 0.488996 24 8 0 -2.031838 -2.218079 0.284843 25 8 0 -2.011543 2.227165 0.277638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1499043 0.7170627 0.5888871 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0608201333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000268 0.000183 -0.000191 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699296088902E-02 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008786 0.000002229 0.000009693 2 6 -0.000009886 0.000012183 -0.000039831 3 6 0.000049198 0.000018421 0.000046746 4 6 -0.000000119 0.000017292 -0.000018210 5 1 0.000000109 -0.000007314 -0.000003781 6 1 0.000026876 0.000020868 0.000014317 7 1 -0.000000052 0.000000260 -0.000000144 8 1 -0.000009615 0.000004957 -0.000011728 9 6 -0.000004277 0.000007749 -0.000003849 10 1 0.000001595 -0.000001276 0.000003994 11 1 0.000002993 0.000001982 -0.000001892 12 6 0.000004136 -0.000020139 -0.000005344 13 1 0.000002440 0.000006497 -0.000000179 14 1 0.000003000 -0.000007279 -0.000000215 15 1 -0.000045297 -0.000025803 0.000009190 16 1 -0.000003883 -0.000020487 0.000040562 17 6 0.000027942 -0.000014148 0.000017804 18 1 -0.000017676 -0.000006400 -0.000013928 19 6 -0.000056096 0.000017678 -0.000031359 20 1 0.000017672 0.000021036 -0.000009697 21 6 0.000048807 -0.000008997 0.000011701 22 6 -0.000022687 0.000022617 -0.000005743 23 8 0.000005681 0.000000482 0.000001630 24 8 -0.000007310 -0.000013396 0.000004395 25 8 -0.000022336 -0.000029012 -0.000014129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056096 RMS 0.000019137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034837 RMS 0.000010234 Search for a saddle point. Step number 127 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00278 0.00023 0.00255 0.00390 0.00609 Eigenvalues --- 0.00745 0.01057 0.01463 0.01849 0.02003 Eigenvalues --- 0.02107 0.02589 0.02910 0.03090 0.03371 Eigenvalues --- 0.03668 0.03726 0.03841 0.04003 0.04456 Eigenvalues --- 0.04531 0.04840 0.04927 0.05314 0.05441 Eigenvalues --- 0.06060 0.06377 0.06517 0.06680 0.06944 Eigenvalues --- 0.07528 0.07648 0.08379 0.09033 0.09774 Eigenvalues --- 0.10804 0.12411 0.12967 0.14541 0.16027 Eigenvalues --- 0.16768 0.18319 0.20502 0.25830 0.28649 Eigenvalues --- 0.28795 0.31564 0.31697 0.31960 0.32561 Eigenvalues --- 0.33090 0.33680 0.34731 0.35129 0.35364 Eigenvalues --- 0.35677 0.35980 0.37759 0.38078 0.38966 Eigenvalues --- 0.39849 0.45685 0.46538 0.47674 0.48506 Eigenvalues --- 0.59363 0.69968 1.18610 1.19516 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D40 D51 1 0.42496 0.29750 0.23592 0.21652 -0.21466 D42 D49 D50 D62 D61 1 0.20385 -0.19759 -0.17606 -0.17154 -0.17088 RFO step: Lambda0=2.120848634D-08 Lambda=-1.28871235D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071947 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72407 0.00003 0.00000 -0.00003 -0.00003 2.72404 R2 2.99224 0.00000 0.00000 0.00010 0.00010 2.99234 R3 2.12623 0.00000 0.00000 -0.00001 -0.00001 2.12622 R4 2.11660 -0.00002 0.00000 0.00003 0.00003 2.11662 R5 2.72220 0.00000 0.00000 -0.00005 -0.00005 2.72215 R6 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 R7 5.04012 0.00003 0.00000 0.00095 0.00095 5.04107 R8 2.72388 -0.00001 0.00000 -0.00004 -0.00004 2.72384 R9 2.72257 -0.00001 0.00000 -0.00004 -0.00004 2.72253 R10 2.07030 0.00000 0.00000 0.00000 0.00000 2.07030 R11 5.04378 0.00001 0.00000 0.00108 0.00108 5.04485 R12 2.12633 0.00000 0.00000 -0.00001 -0.00001 2.12631 R13 2.11611 0.00001 0.00000 -0.00001 -0.00001 2.11610 R14 2.11473 0.00000 0.00000 -0.00001 -0.00001 2.11472 R15 2.12613 0.00000 0.00000 0.00000 0.00000 2.12612 R16 3.00011 -0.00001 0.00000 0.00006 0.00006 3.00017 R17 2.11483 0.00000 0.00000 0.00000 0.00000 2.11483 R18 2.12613 0.00000 0.00000 -0.00001 -0.00001 2.12612 R19 2.05908 0.00000 0.00000 0.00000 0.00000 2.05909 R20 2.56859 0.00002 0.00000 -0.00005 -0.00005 2.56854 R21 2.81988 0.00000 0.00000 0.00001 0.00001 2.81989 R22 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 R23 2.81982 0.00000 0.00000 0.00003 0.00003 2.81984 R24 2.66480 0.00000 0.00000 0.00002 0.00002 2.66482 R25 2.30305 -0.00002 0.00000 -0.00001 -0.00001 2.30304 R26 2.66479 0.00000 0.00000 -0.00002 -0.00002 2.66477 R27 2.30303 0.00003 0.00000 0.00000 0.00000 2.30303 A1 1.96141 0.00000 0.00000 0.00002 0.00001 1.96143 A2 1.93175 0.00000 0.00000 0.00007 0.00007 1.93182 A3 1.95318 0.00002 0.00000 -0.00003 -0.00003 1.95316 A4 1.81715 0.00000 0.00000 -0.00008 -0.00008 1.81707 A5 1.90949 -0.00001 0.00000 0.00002 0.00002 1.90951 A6 1.88467 -0.00001 0.00000 0.00000 0.00000 1.88468 A7 2.07694 -0.00001 0.00000 0.00010 0.00010 2.07705 A8 2.08939 0.00002 0.00000 0.00000 0.00000 2.08939 A9 1.91911 0.00001 0.00000 -0.00078 -0.00078 1.91832 A10 2.11626 -0.00001 0.00000 -0.00010 -0.00010 2.11616 A11 1.68720 0.00000 0.00000 0.00090 0.00090 1.68810 A12 1.07411 0.00000 0.00000 -0.00034 -0.00034 1.07377 A13 2.07552 0.00000 0.00000 0.00004 0.00004 2.07556 A14 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A15 1.92956 0.00000 0.00000 -0.00032 -0.00032 1.92924 A16 2.11657 -0.00001 0.00000 -0.00006 -0.00006 2.11652 A17 1.67921 0.00000 0.00000 0.00024 0.00024 1.67945 A18 1.07335 -0.00001 0.00000 -0.00026 -0.00026 1.07309 A19 1.96077 0.00000 0.00000 -0.00007 -0.00007 1.96070 A20 1.81816 0.00000 0.00000 0.00000 0.00000 1.81816 A21 1.90767 0.00000 0.00000 -0.00009 -0.00009 1.90758 A22 1.93048 -0.00001 0.00000 0.00003 0.00003 1.93051 A23 1.95541 0.00000 0.00000 0.00005 0.00005 1.95545 A24 1.88509 0.00000 0.00000 0.00008 0.00008 1.88517 A25 1.95746 0.00000 0.00000 0.00002 0.00002 1.95748 A26 1.93262 0.00000 0.00000 0.00000 0.00000 1.93262 A27 1.95977 0.00001 0.00000 0.00001 0.00001 1.95978 A28 1.88490 0.00000 0.00000 0.00004 0.00004 1.88493 A29 1.90798 0.00000 0.00000 -0.00005 -0.00005 1.90793 A30 1.81446 0.00000 0.00000 -0.00002 -0.00002 1.81444 A31 1.95980 0.00000 0.00000 -0.00004 -0.00004 1.95976 A32 1.95704 0.00000 0.00000 -0.00002 -0.00002 1.95702 A33 1.93303 0.00000 0.00000 0.00007 0.00007 1.93311 A34 1.90912 0.00000 0.00000 0.00003 0.00003 1.90915 A35 1.81389 0.00000 0.00000 -0.00004 -0.00004 1.81384 A36 1.88429 0.00000 0.00000 -0.00001 -0.00001 1.88429 A37 1.38155 0.00002 0.00000 0.00027 0.00027 1.38182 A38 1.82311 -0.00002 0.00000 -0.00037 -0.00037 1.82273 A39 1.61456 0.00002 0.00000 -0.00001 -0.00001 1.61455 A40 2.25954 0.00000 0.00000 0.00005 0.00005 2.25958 A41 2.13777 -0.00001 0.00000 -0.00005 -0.00005 2.13771 A42 1.88224 0.00000 0.00000 0.00002 0.00002 1.88225 A43 1.81885 0.00001 0.00000 0.00027 0.00027 1.81912 A44 1.38543 -0.00002 0.00000 -0.00020 -0.00020 1.38523 A45 1.61539 0.00000 0.00000 -0.00035 -0.00035 1.61504 A46 2.25964 0.00001 0.00000 0.00001 0.00001 2.25965 A47 1.88240 -0.00001 0.00000 0.00000 0.00000 1.88240 A48 2.13741 0.00000 0.00000 0.00002 0.00002 2.13743 A49 1.89215 0.00000 0.00000 -0.00001 -0.00001 1.89214 A50 2.35390 0.00000 0.00000 0.00002 0.00002 2.35392 A51 2.03713 0.00000 0.00000 -0.00001 -0.00001 2.03712 A52 1.89222 0.00000 0.00000 0.00000 0.00000 1.89222 A53 2.35396 -0.00001 0.00000 -0.00002 -0.00002 2.35394 A54 2.03700 0.00001 0.00000 0.00002 0.00002 2.03702 A55 1.87572 0.00000 0.00000 0.00000 0.00000 1.87572 D1 -0.78978 0.00000 0.00000 0.00082 0.00082 -0.78896 D2 2.31546 0.00001 0.00000 0.00071 0.00071 2.31617 D3 1.13065 0.00000 0.00000 0.00148 0.00148 1.13212 D4 1.23366 0.00000 0.00000 0.00078 0.00078 1.23443 D5 -1.94429 0.00001 0.00000 0.00066 0.00066 -1.94363 D6 -3.12910 0.00000 0.00000 0.00143 0.00143 -3.12767 D7 -2.94642 0.00000 0.00000 0.00081 0.00081 -2.94561 D8 0.15882 0.00001 0.00000 0.00070 0.00070 0.15951 D9 -1.02599 0.00000 0.00000 0.00146 0.00146 -1.02453 D10 -0.01793 0.00001 0.00000 -0.00129 -0.00129 -0.01922 D11 2.07219 0.00000 0.00000 -0.00129 -0.00129 2.07091 D12 -2.19981 0.00001 0.00000 -0.00123 -0.00123 -2.20105 D13 -2.10929 0.00001 0.00000 -0.00133 -0.00133 -2.11062 D14 -0.01917 0.00000 0.00000 -0.00133 -0.00133 -0.02050 D15 1.99201 0.00000 0.00000 -0.00128 -0.00128 1.99073 D16 2.16290 0.00002 0.00000 -0.00130 -0.00130 2.16160 D17 -2.03016 0.00001 0.00000 -0.00130 -0.00130 -2.03146 D18 -0.01899 0.00002 0.00000 -0.00125 -0.00125 -0.02023 D19 2.96277 0.00001 0.00000 0.00036 0.00036 2.96313 D20 -1.21352 0.00000 0.00000 0.00042 0.00042 -1.21309 D21 0.80611 0.00000 0.00000 0.00040 0.00040 0.80651 D22 -0.14189 -0.00001 0.00000 0.00047 0.00047 -0.14142 D23 1.96501 -0.00001 0.00000 0.00053 0.00053 1.96555 D24 -2.29854 -0.00001 0.00000 0.00051 0.00051 -2.29803 D25 0.91655 0.00000 0.00000 0.00065 0.00065 0.91720 D26 3.02345 0.00000 0.00000 0.00072 0.00072 3.02417 D27 -1.24010 0.00000 0.00000 0.00070 0.00070 -1.23941 D28 3.00814 0.00001 0.00000 -0.00063 -0.00063 3.00751 D29 -1.03691 0.00001 0.00000 -0.00052 -0.00052 -1.03743 D30 0.86812 0.00002 0.00000 -0.00055 -0.00055 0.86757 D31 -1.10774 0.00000 0.00000 -0.00034 -0.00034 -1.10809 D32 1.13039 0.00000 0.00000 -0.00023 -0.00023 1.13016 D33 3.03542 0.00001 0.00000 -0.00027 -0.00027 3.03515 D34 1.02256 -0.00002 0.00000 -0.00091 -0.00091 1.02165 D35 -3.02249 -0.00001 0.00000 -0.00080 -0.00080 -3.02329 D36 -1.11746 -0.00001 0.00000 -0.00084 -0.00084 -1.11830 D37 0.81093 0.00000 0.00000 0.00073 0.00073 0.81166 D38 -1.21255 0.00000 0.00000 0.00075 0.00075 -1.21180 D39 2.96637 0.00000 0.00000 0.00060 0.00060 2.96697 D40 -2.29491 0.00001 0.00000 0.00108 0.00108 -2.29383 D41 1.96479 0.00001 0.00000 0.00110 0.00110 1.96589 D42 -0.13948 0.00001 0.00000 0.00095 0.00095 -0.13853 D43 -1.10591 -0.00001 0.00000 0.00063 0.00063 -1.10529 D44 -3.12940 -0.00001 0.00000 0.00065 0.00065 -3.12875 D45 1.04952 -0.00001 0.00000 0.00050 0.00050 1.05002 D46 -0.79348 -0.00001 0.00000 0.00048 0.00048 -0.79299 D47 -2.95134 -0.00001 0.00000 0.00048 0.00048 -2.95086 D48 1.22572 -0.00001 0.00000 0.00045 0.00045 1.22617 D49 2.31182 -0.00001 0.00000 0.00013 0.00013 2.31195 D50 0.15395 -0.00001 0.00000 0.00013 0.00013 0.15408 D51 -1.95218 -0.00001 0.00000 0.00010 0.00010 -1.95208 D52 1.25941 0.00000 0.00000 0.00027 0.00027 1.25969 D53 -0.89845 0.00000 0.00000 0.00027 0.00027 -0.89818 D54 -3.00458 0.00000 0.00000 0.00024 0.00024 -3.00434 D55 1.02745 0.00001 0.00000 0.00015 0.00015 1.02760 D56 -3.01664 0.00002 0.00000 0.00012 0.00012 -3.01652 D57 -0.87741 0.00002 0.00000 0.00021 0.00021 -0.87719 D58 -1.13810 0.00001 0.00000 0.00010 0.00010 -1.13800 D59 1.10099 0.00001 0.00000 0.00006 0.00006 1.10106 D60 -3.04296 0.00002 0.00000 0.00016 0.00016 -3.04280 D61 3.00971 0.00001 0.00000 0.00025 0.00025 3.00995 D62 -1.03438 0.00002 0.00000 0.00021 0.00021 -1.03417 D63 1.10485 0.00002 0.00000 0.00031 0.00031 1.10516 D64 -0.01373 0.00000 0.00000 -0.00099 -0.00099 -0.01472 D65 2.17067 0.00000 0.00000 -0.00102 -0.00102 2.16965 D66 -2.10378 0.00000 0.00000 -0.00103 -0.00103 -2.10481 D67 -2.19780 0.00000 0.00000 -0.00098 -0.00098 -2.19879 D68 -0.01341 0.00000 0.00000 -0.00101 -0.00101 -0.01442 D69 1.99533 0.00000 0.00000 -0.00102 -0.00102 1.99431 D70 2.07616 0.00000 0.00000 -0.00100 -0.00100 2.07517 D71 -2.02263 0.00000 0.00000 -0.00102 -0.00102 -2.02365 D72 -0.01389 0.00000 0.00000 -0.00104 -0.00104 -0.01492 D73 0.00252 -0.00001 0.00000 -0.00001 -0.00001 0.00251 D74 -1.53052 0.00000 0.00000 0.00003 0.00003 -1.53050 D75 1.70358 -0.00001 0.00000 -0.00030 -0.00030 1.70328 D76 1.53391 0.00000 0.00000 0.00005 0.00005 1.53396 D77 0.00086 0.00001 0.00000 0.00009 0.00009 0.00096 D78 -3.04822 0.00000 0.00000 -0.00023 -0.00023 -3.04845 D79 -1.69911 -0.00002 0.00000 0.00013 0.00013 -1.69898 D80 3.05103 -0.00001 0.00000 0.00017 0.00017 3.05121 D81 0.00195 -0.00002 0.00000 -0.00015 -0.00015 0.00180 D82 -1.85795 0.00003 0.00000 0.00056 0.00056 -1.85739 D83 1.28074 0.00003 0.00000 0.00062 0.00062 1.28137 D84 3.05105 0.00000 0.00000 0.00024 0.00024 3.05129 D85 -0.09345 0.00000 0.00000 0.00031 0.00031 -0.09314 D86 -0.00689 0.00002 0.00000 0.00016 0.00016 -0.00673 D87 3.13180 0.00002 0.00000 0.00023 0.00023 3.13203 D88 1.85047 0.00003 0.00000 0.00026 0.00026 1.85073 D89 -1.28936 0.00001 0.00000 0.00032 0.00032 -1.28904 D90 0.00361 0.00002 0.00000 0.00009 0.00009 0.00370 D91 -3.13622 0.00000 0.00000 0.00016 0.00016 -3.13606 D92 -3.05336 0.00001 0.00000 -0.00020 -0.00020 -3.05357 D93 0.09000 -0.00001 0.00000 -0.00014 -0.00014 0.08986 D94 -0.00786 0.00000 0.00000 0.00001 0.00001 -0.00785 D95 3.13233 0.00001 0.00000 -0.00004 -0.00004 3.13229 D96 0.00903 -0.00001 0.00000 -0.00010 -0.00010 0.00893 D97 -3.13026 -0.00001 0.00000 -0.00015 -0.00015 -3.13041 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003764 0.001800 NO RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-5.383265D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.705694 -0.796688 -0.662135 2 6 0 1.545140 -1.312804 0.019524 3 6 0 1.585949 1.366568 -0.040364 4 6 0 2.737489 0.786313 -0.684476 5 1 0 3.647084 -1.082272 -0.116070 6 1 0 2.782213 -1.185292 -1.709840 7 1 0 3.678395 1.050869 -0.127005 8 1 0 2.850237 1.139284 -1.741184 9 6 0 1.159937 -0.732294 1.280342 10 1 0 0.153333 -1.086047 1.617848 11 1 0 1.905919 -0.990312 2.082076 12 6 0 1.172985 0.854801 1.241498 13 1 0 0.168225 1.242123 1.546241 14 1 0 1.911584 1.139157 2.041155 15 1 0 1.022743 2.159767 -0.544224 16 1 0 0.954220 -2.111245 -0.442703 17 6 0 -0.664840 -0.647990 -1.318459 18 1 0 -1.075796 -1.319693 -0.565329 19 6 0 -0.647711 0.710811 -1.347127 20 1 0 -1.040484 1.423878 -0.622868 21 6 0 -0.081752 1.133570 -2.661515 22 6 0 -0.108031 -1.139738 -2.612624 23 8 0 0.228365 -0.023370 -3.405743 24 8 0 0.154663 2.205458 -3.191070 25 8 0 0.105202 -2.238518 -3.094774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441500 0.000000 3 C 2.513982 2.680352 0.000000 4 C 1.583478 2.514678 1.441395 0.000000 5 H 1.125149 2.118891 3.201691 2.154544 0.000000 6 H 1.120069 2.130096 3.275696 2.222746 1.816237 7 H 2.155453 3.187350 2.117900 1.125197 2.133399 8 H 2.221087 3.288786 2.131401 1.119791 2.865532 9 C 2.483290 1.440498 2.516142 2.941997 2.873735 10 H 3.434618 2.131475 3.288978 3.935009 3.900358 11 H 2.864930 2.118557 3.187792 3.391418 2.805701 12 C 2.949649 2.515995 1.440700 2.482285 3.422924 13 H 3.933500 3.279392 2.131372 3.432926 4.502061 14 H 3.418462 3.198967 2.119075 2.869788 3.549694 15 H 3.403947 3.556608 1.095555 2.201454 4.193006 16 H 2.200881 1.095604 3.557547 3.410916 2.901206 17 C 3.437059 2.667618 3.279942 3.746332 4.497447 18 H 3.818714 2.685407 3.817915 4.357821 4.750137 19 C 3.739932 3.281974 2.669622 3.450273 4.814137 20 H 4.355033 3.819365 2.690863 3.831888 5.339563 21 C 3.936149 3.977373 3.115436 3.460836 5.029261 22 C 3.440805 3.113058 3.970851 3.940103 4.509654 23 O 3.776582 3.889601 3.885966 3.789008 4.861159 24 O 4.681469 4.961805 3.560795 3.868846 5.697526 25 O 3.841766 3.553761 4.951633 4.678469 4.770169 6 7 8 9 10 6 H 0.000000 7 H 2.882521 0.000000 8 H 2.325783 1.816379 0.000000 9 C 3.431935 3.391597 3.935675 0.000000 10 H 4.241977 4.476270 4.848556 1.119064 0.000000 11 H 3.896734 3.491151 4.477078 1.125096 1.815553 12 C 3.932173 2.861524 3.433729 1.587623 2.224460 13 H 4.829839 3.893279 4.243928 2.225424 2.329318 14 H 4.497891 2.798274 3.897070 2.155490 2.867433 15 H 3.955226 2.907957 2.411189 3.422262 3.995715 16 H 2.409271 4.185662 3.980814 2.216463 2.436867 17 C 3.510562 4.813457 3.965957 3.176583 3.079480 18 H 4.026439 5.330481 4.779430 2.958047 2.516269 19 C 3.935879 4.507719 3.546056 3.500533 3.558293 20 H 4.754187 4.759499 4.058243 3.621207 3.570117 21 C 3.805930 4.535337 3.073044 4.534476 4.826480 22 C 3.028301 5.031310 3.834671 4.114479 4.238879 23 O 3.278459 4.879223 3.316133 4.830092 5.135307 24 O 4.538199 4.810224 3.241144 5.443757 5.827496 25 O 3.192760 5.691698 4.558177 4.745821 4.851733 11 12 13 14 15 11 H 0.000000 12 C 2.155970 0.000000 13 H 2.879317 1.119120 0.000000 14 H 2.129870 1.125095 1.815170 0.000000 15 H 4.195289 2.216825 2.437687 2.918196 0.000000 16 H 2.921768 3.417867 3.977281 4.201335 4.272768 17 C 4.276637 3.491326 3.531717 4.595526 3.366136 18 H 4.000984 3.612487 3.545309 4.665206 4.063367 19 C 4.601552 3.168066 3.052806 4.267778 2.352561 20 H 4.671866 2.949433 2.489789 3.986577 2.191945 21 C 5.564473 4.109207 4.216572 5.107692 2.599213 22 C 5.110629 4.524759 4.800598 5.561463 4.055078 23 O 5.819392 4.822897 5.111481 5.818367 3.685839 24 O 6.409829 4.744356 4.834286 5.621383 2.785936 25 O 5.621421 5.432498 5.801539 6.406987 5.166440 16 17 18 19 20 16 H 0.000000 17 C 2.351471 0.000000 18 H 2.182328 1.089622 0.000000 19 C 3.368704 1.359211 2.217524 0.000000 20 H 4.063053 2.217564 2.744402 1.089627 0.000000 21 C 4.065119 2.306024 3.376481 1.492197 2.271459 22 C 2.603990 1.492219 2.271646 2.305921 3.376496 23 O 3.696714 2.354723 3.383673 2.354661 3.383622 24 O 5.179454 3.510046 4.564564 2.505574 2.938521 25 O 2.787564 2.505602 2.938893 3.509942 4.564654 21 22 23 24 25 21 C 0.000000 22 C 2.273986 0.000000 23 O 1.410162 1.410134 0.000000 24 O 1.218714 3.404989 2.240355 0.000000 25 O 3.404945 1.218710 2.240258 4.445295 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.354712 0.797395 1.450770 2 6 0 1.424368 1.338748 0.116601 3 6 0 1.417288 -1.341555 0.131270 4 6 0 1.365640 -0.786017 1.460303 5 1 0 2.268085 1.081577 2.043180 6 1 0 0.454242 1.166702 2.005136 7 1 0 2.294577 -1.051649 2.037003 8 1 0 0.481355 -1.158699 2.037434 9 6 0 2.375019 0.784875 -0.813197 10 1 0 2.210813 1.156100 -1.856045 11 1 0 3.426564 1.048231 -0.511966 12 6 0 2.362739 -0.802701 -0.812857 13 1 0 2.177850 -1.172983 -1.852634 14 1 0 3.414622 -1.081551 -0.527161 15 1 0 0.719714 -2.136877 -0.153498 16 1 0 0.734796 2.135764 -0.182738 17 6 0 -0.769737 0.676242 -1.248380 18 1 0 -0.295097 1.365726 -1.945950 19 6 0 -0.773446 -0.682960 -1.244891 20 1 0 -0.301946 -1.378657 -1.938418 21 6 0 -1.678713 -1.135165 -0.148236 22 6 0 -1.670595 1.138803 -0.152383 23 8 0 -2.210348 0.004915 0.489055 24 8 0 -2.030345 -2.218815 0.284570 25 8 0 -2.012960 2.226441 0.277832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1499410 0.7170138 0.5888456 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0562891138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000132 0.000071 -0.000205 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699305150840E-02 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011497 0.000004166 0.000011959 2 6 0.000003262 -0.000002718 -0.000036179 3 6 0.000060792 0.000022557 0.000043113 4 6 -0.000002181 0.000017064 -0.000013189 5 1 0.000000307 -0.000005855 -0.000003870 6 1 0.000025908 0.000019611 0.000020376 7 1 0.000000281 0.000000182 -0.000001387 8 1 -0.000007790 0.000005574 -0.000010164 9 6 -0.000005223 0.000007121 -0.000004245 10 1 0.000001574 -0.000001048 0.000003858 11 1 0.000003017 0.000002428 -0.000002099 12 6 0.000002789 -0.000022896 -0.000006486 13 1 0.000002554 0.000006462 0.000000350 14 1 0.000003435 -0.000007917 -0.000000399 15 1 -0.000048409 -0.000028701 0.000007282 16 1 -0.000010189 -0.000012343 0.000032724 17 6 0.000010207 -0.000012379 0.000019968 18 1 -0.000014185 -0.000004710 -0.000009530 19 6 -0.000060098 0.000021031 -0.000036541 20 1 0.000018068 0.000021613 -0.000011587 21 6 0.000046303 -0.000016499 0.000014715 22 6 -0.000017530 0.000015274 -0.000006290 23 8 0.000004115 0.000004806 -0.000001439 24 8 -0.000009217 -0.000007388 0.000001572 25 8 -0.000019285 -0.000025436 -0.000012514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060792 RMS 0.000019012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039974 RMS 0.000009784 Search for a saddle point. Step number 128 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00251 0.00022 0.00279 0.00385 0.00646 Eigenvalues --- 0.00741 0.01057 0.01462 0.01833 0.01992 Eigenvalues --- 0.02107 0.02589 0.02825 0.03090 0.03363 Eigenvalues --- 0.03668 0.03726 0.03841 0.03998 0.04448 Eigenvalues --- 0.04527 0.04839 0.04869 0.05283 0.05414 Eigenvalues --- 0.06057 0.06377 0.06476 0.06636 0.06939 Eigenvalues --- 0.07527 0.07634 0.08379 0.08997 0.09735 Eigenvalues --- 0.10766 0.12387 0.12966 0.14541 0.15848 Eigenvalues --- 0.16737 0.18301 0.20204 0.25737 0.28361 Eigenvalues --- 0.28766 0.31558 0.31695 0.31959 0.32489 Eigenvalues --- 0.33081 0.33678 0.34710 0.35121 0.35361 Eigenvalues --- 0.35648 0.35953 0.37759 0.37997 0.38953 Eigenvalues --- 0.39807 0.45577 0.46538 0.47667 0.48325 Eigenvalues --- 0.59358 0.69901 1.18586 1.19476 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D40 D51 1 0.41413 0.30167 0.23401 0.21472 -0.20704 D42 D49 D62 D61 D50 1 0.20166 -0.18986 -0.17604 -0.17542 -0.16921 RFO step: Lambda0=5.435365526D-11 Lambda=-3.64402918D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00336946 RMS(Int)= 0.00000528 Iteration 2 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72404 0.00003 0.00000 0.00013 0.00013 2.72417 R2 2.99234 0.00000 0.00000 -0.00003 -0.00003 2.99231 R3 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 R4 2.11662 -0.00002 0.00000 0.00003 0.00003 2.11666 R5 2.72215 0.00000 0.00000 0.00001 0.00001 2.72216 R6 2.07039 0.00000 0.00000 0.00001 0.00001 2.07040 R7 5.04107 0.00004 0.00000 -0.00043 -0.00043 5.04064 R8 2.72384 -0.00001 0.00000 -0.00006 -0.00006 2.72378 R9 2.72253 -0.00001 0.00000 0.00009 0.00009 2.72262 R10 2.07030 0.00000 0.00000 0.00001 0.00001 2.07031 R11 5.04485 0.00002 0.00000 0.00107 0.00107 5.04592 R12 2.12631 0.00000 0.00000 -0.00002 -0.00002 2.12629 R13 2.11610 0.00001 0.00000 0.00005 0.00005 2.11615 R14 2.11472 0.00000 0.00000 -0.00004 -0.00004 2.11468 R15 2.12612 0.00000 0.00000 0.00003 0.00003 2.12615 R16 3.00017 -0.00001 0.00000 -0.00016 -0.00016 3.00001 R17 2.11483 0.00000 0.00000 0.00004 0.00004 2.11487 R18 2.12612 0.00000 0.00000 0.00000 0.00000 2.12612 R19 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 R20 2.56854 0.00002 0.00000 0.00013 0.00013 2.56866 R21 2.81989 0.00000 0.00000 0.00004 0.00004 2.81993 R22 2.05910 0.00000 0.00000 0.00001 0.00001 2.05910 R23 2.81984 0.00000 0.00000 -0.00010 -0.00010 2.81975 R24 2.66482 0.00000 0.00000 0.00003 0.00003 2.66485 R25 2.30304 -0.00001 0.00000 -0.00001 -0.00001 2.30303 R26 2.66477 0.00000 0.00000 -0.00004 -0.00004 2.66473 R27 2.30303 0.00002 0.00000 0.00002 0.00002 2.30304 A1 1.96143 0.00000 0.00000 0.00016 0.00015 1.96158 A2 1.93182 0.00000 0.00000 0.00009 0.00009 1.93191 A3 1.95316 0.00002 0.00000 -0.00012 -0.00011 1.95304 A4 1.81707 0.00001 0.00000 -0.00015 -0.00015 1.81692 A5 1.90951 -0.00001 0.00000 0.00017 0.00018 1.90968 A6 1.88468 -0.00001 0.00000 -0.00017 -0.00017 1.88451 A7 2.07705 -0.00001 0.00000 0.00002 0.00002 2.07706 A8 2.08939 0.00002 0.00000 0.00035 0.00035 2.08974 A9 1.91832 0.00001 0.00000 -0.00118 -0.00118 1.91714 A10 2.11616 -0.00001 0.00000 -0.00035 -0.00035 2.11581 A11 1.68810 0.00000 0.00000 0.00134 0.00134 1.68944 A12 1.07377 0.00000 0.00000 0.00015 0.00015 1.07392 A13 2.07556 0.00000 0.00000 0.00020 0.00019 2.07575 A14 2.09053 0.00001 0.00000 0.00015 0.00015 2.09068 A15 1.92924 0.00001 0.00000 0.00028 0.00028 1.92952 A16 2.11652 -0.00001 0.00000 -0.00037 -0.00037 2.11615 A17 1.67945 0.00000 0.00000 -0.00058 -0.00058 1.67887 A18 1.07309 -0.00002 0.00000 -0.00044 -0.00044 1.07266 A19 1.96070 0.00000 0.00000 -0.00028 -0.00028 1.96042 A20 1.81816 0.00000 0.00000 0.00026 0.00026 1.81842 A21 1.90758 0.00000 0.00000 -0.00031 -0.00031 1.90727 A22 1.93051 -0.00001 0.00000 -0.00003 -0.00003 1.93049 A23 1.95545 0.00000 0.00000 0.00026 0.00026 1.95571 A24 1.88517 0.00000 0.00000 0.00011 0.00011 1.88528 A25 1.95748 0.00000 0.00000 0.00024 0.00025 1.95773 A26 1.93262 0.00000 0.00000 -0.00026 -0.00026 1.93236 A27 1.95978 0.00001 0.00000 -0.00008 -0.00008 1.95970 A28 1.88493 0.00000 0.00000 0.00010 0.00010 1.88504 A29 1.90793 0.00000 0.00000 -0.00011 -0.00011 1.90782 A30 1.81444 0.00000 0.00000 0.00010 0.00010 1.81454 A31 1.95976 0.00000 0.00000 0.00002 0.00001 1.95977 A32 1.95702 0.00000 0.00000 -0.00027 -0.00027 1.95675 A33 1.93311 0.00000 0.00000 0.00015 0.00015 1.93326 A34 1.90915 0.00000 0.00000 0.00033 0.00033 1.90949 A35 1.81384 0.00000 0.00000 -0.00007 -0.00007 1.81377 A36 1.88429 0.00000 0.00000 -0.00014 -0.00014 1.88414 A37 1.38182 0.00001 0.00000 0.00135 0.00135 1.38318 A38 1.82273 -0.00002 0.00000 0.00001 0.00001 1.82274 A39 1.61455 0.00002 0.00000 -0.00131 -0.00131 1.61324 A40 2.25958 0.00000 0.00000 0.00010 0.00010 2.25969 A41 2.13771 0.00000 0.00000 -0.00009 -0.00009 2.13762 A42 1.88225 0.00000 0.00000 -0.00004 -0.00004 1.88222 A43 1.81912 0.00001 0.00000 -0.00010 -0.00010 1.81902 A44 1.38523 -0.00001 0.00000 -0.00068 -0.00068 1.38454 A45 1.61504 0.00000 0.00000 0.00072 0.00073 1.61577 A46 2.25965 0.00001 0.00000 0.00003 0.00003 2.25968 A47 1.88240 -0.00001 0.00000 -0.00001 -0.00001 1.88239 A48 2.13743 0.00000 0.00000 -0.00001 0.00000 2.13742 A49 1.89214 0.00001 0.00000 0.00004 0.00004 1.89218 A50 2.35392 0.00000 0.00000 -0.00005 -0.00005 2.35387 A51 2.03712 0.00000 0.00000 0.00001 0.00001 2.03713 A52 1.89222 0.00000 0.00000 0.00002 0.00002 1.89224 A53 2.35394 -0.00001 0.00000 -0.00005 -0.00005 2.35389 A54 2.03702 0.00001 0.00000 0.00003 0.00003 2.03705 A55 1.87572 0.00000 0.00000 0.00000 0.00000 1.87571 D1 -0.78896 -0.00001 0.00000 0.00331 0.00331 -0.78565 D2 2.31617 0.00000 0.00000 0.00387 0.00387 2.32004 D3 1.13212 -0.00001 0.00000 0.00420 0.00420 1.13632 D4 1.23443 0.00000 0.00000 0.00328 0.00328 1.23771 D5 -1.94363 0.00001 0.00000 0.00384 0.00384 -1.93979 D6 -3.12767 0.00000 0.00000 0.00417 0.00417 -3.12350 D7 -2.94561 0.00000 0.00000 0.00305 0.00305 -2.94256 D8 0.15951 0.00001 0.00000 0.00361 0.00361 0.16312 D9 -1.02453 0.00000 0.00000 0.00394 0.00394 -1.02059 D10 -0.01922 0.00001 0.00000 -0.00589 -0.00589 -0.02511 D11 2.07091 0.00000 0.00000 -0.00591 -0.00591 2.06500 D12 -2.20105 0.00001 0.00000 -0.00579 -0.00579 -2.20684 D13 -2.11062 0.00000 0.00000 -0.00599 -0.00599 -2.11661 D14 -0.02050 0.00000 0.00000 -0.00601 -0.00601 -0.02650 D15 1.99073 0.00000 0.00000 -0.00589 -0.00589 1.98485 D16 2.16160 0.00002 0.00000 -0.00579 -0.00579 2.15580 D17 -2.03146 0.00001 0.00000 -0.00581 -0.00581 -2.03728 D18 -0.02023 0.00001 0.00000 -0.00570 -0.00570 -0.02593 D19 2.96313 0.00001 0.00000 0.00293 0.00293 2.96605 D20 -1.21309 0.00001 0.00000 0.00304 0.00304 -1.21005 D21 0.80651 0.00000 0.00000 0.00295 0.00295 0.80946 D22 -0.14142 0.00000 0.00000 0.00234 0.00234 -0.13908 D23 1.96555 0.00000 0.00000 0.00245 0.00246 1.96800 D24 -2.29803 0.00000 0.00000 0.00236 0.00236 -2.29567 D25 0.91720 0.00000 0.00000 0.00343 0.00343 0.92064 D26 3.02417 0.00000 0.00000 0.00355 0.00355 3.02771 D27 -1.23941 0.00000 0.00000 0.00345 0.00345 -1.23595 D28 3.00751 0.00001 0.00000 0.00215 0.00215 3.00967 D29 -1.03743 0.00001 0.00000 0.00250 0.00250 -1.03493 D30 0.86757 0.00002 0.00000 0.00208 0.00208 0.86965 D31 -1.10809 0.00000 0.00000 0.00241 0.00241 -1.10568 D32 1.13016 0.00000 0.00000 0.00276 0.00276 1.13292 D33 3.03515 0.00001 0.00000 0.00234 0.00234 3.03749 D34 1.02165 -0.00001 0.00000 0.00122 0.00122 1.02286 D35 -3.02329 -0.00001 0.00000 0.00156 0.00156 -3.02173 D36 -1.11830 -0.00001 0.00000 0.00115 0.00115 -1.11715 D37 0.81166 0.00000 0.00000 0.00308 0.00307 0.81474 D38 -1.21180 0.00000 0.00000 0.00294 0.00294 -1.20885 D39 2.96697 0.00000 0.00000 0.00265 0.00265 2.96962 D40 -2.29383 0.00001 0.00000 0.00385 0.00385 -2.28998 D41 1.96589 0.00001 0.00000 0.00372 0.00372 1.96961 D42 -0.13853 0.00001 0.00000 0.00343 0.00343 -0.13510 D43 -1.10529 -0.00001 0.00000 0.00350 0.00350 -1.10178 D44 -3.12875 -0.00001 0.00000 0.00337 0.00337 -3.12538 D45 1.05002 0.00000 0.00000 0.00308 0.00308 1.05309 D46 -0.79299 -0.00001 0.00000 0.00316 0.00316 -0.78983 D47 -2.95086 -0.00001 0.00000 0.00292 0.00292 -2.94794 D48 1.22617 -0.00001 0.00000 0.00318 0.00318 1.22935 D49 2.31195 -0.00002 0.00000 0.00239 0.00239 2.31433 D50 0.15408 -0.00001 0.00000 0.00214 0.00214 0.15623 D51 -1.95208 -0.00001 0.00000 0.00241 0.00241 -1.94967 D52 1.25969 0.00000 0.00000 0.00319 0.00319 1.26288 D53 -0.89818 0.00000 0.00000 0.00295 0.00295 -0.89523 D54 -3.00434 0.00000 0.00000 0.00321 0.00321 -3.00112 D55 1.02760 0.00001 0.00000 0.00303 0.00303 1.03063 D56 -3.01652 0.00002 0.00000 0.00295 0.00294 -3.01358 D57 -0.87719 0.00002 0.00000 0.00285 0.00284 -0.87435 D58 -1.13800 0.00001 0.00000 0.00300 0.00300 -1.13500 D59 1.10106 0.00001 0.00000 0.00292 0.00292 1.10398 D60 -3.04280 0.00001 0.00000 0.00282 0.00282 -3.03998 D61 3.00995 0.00001 0.00000 0.00301 0.00301 3.01296 D62 -1.03417 0.00002 0.00000 0.00292 0.00292 -1.03125 D63 1.10516 0.00002 0.00000 0.00282 0.00282 1.10798 D64 -0.01472 0.00000 0.00000 -0.00589 -0.00589 -0.02061 D65 2.16965 0.00000 0.00000 -0.00599 -0.00599 2.16366 D66 -2.10481 0.00000 0.00000 -0.00604 -0.00604 -2.11085 D67 -2.19879 0.00000 0.00000 -0.00607 -0.00607 -2.20486 D68 -0.01442 0.00000 0.00000 -0.00617 -0.00617 -0.02058 D69 1.99431 0.00000 0.00000 -0.00622 -0.00622 1.98809 D70 2.07517 0.00000 0.00000 -0.00619 -0.00619 2.06898 D71 -2.02365 0.00000 0.00000 -0.00628 -0.00628 -2.02993 D72 -0.01492 0.00000 0.00000 -0.00634 -0.00634 -0.02126 D73 0.00251 -0.00001 0.00000 -0.00311 -0.00311 -0.00060 D74 -1.53050 0.00000 0.00000 -0.00214 -0.00214 -1.53263 D75 1.70328 -0.00001 0.00000 -0.00236 -0.00236 1.70093 D76 1.53396 0.00000 0.00000 -0.00130 -0.00130 1.53266 D77 0.00096 0.00001 0.00000 -0.00032 -0.00032 0.00063 D78 -3.04845 0.00000 0.00000 -0.00054 -0.00054 -3.04900 D79 -1.69898 -0.00002 0.00000 -0.00167 -0.00167 -1.70065 D80 3.05121 -0.00001 0.00000 -0.00070 -0.00070 3.05050 D81 0.00180 -0.00002 0.00000 -0.00092 -0.00092 0.00088 D82 -1.85739 0.00003 0.00000 0.00137 0.00137 -1.85601 D83 1.28137 0.00002 0.00000 0.00158 0.00158 1.28295 D84 3.05129 0.00000 0.00000 0.00059 0.00059 3.05188 D85 -0.09314 0.00000 0.00000 0.00080 0.00080 -0.09234 D86 -0.00673 0.00002 0.00000 0.00093 0.00093 -0.00580 D87 3.13203 0.00001 0.00000 0.00113 0.00113 3.13316 D88 1.85073 0.00002 0.00000 0.00077 0.00077 1.85150 D89 -1.28904 0.00001 0.00000 0.00081 0.00081 -1.28822 D90 0.00370 0.00001 0.00000 0.00062 0.00062 0.00432 D91 -3.13606 0.00000 0.00000 0.00066 0.00066 -3.13540 D92 -3.05357 0.00001 0.00000 0.00042 0.00042 -3.05315 D93 0.08986 -0.00001 0.00000 0.00046 0.00046 0.09032 D94 -0.00785 0.00000 0.00000 -0.00003 -0.00003 -0.00788 D95 3.13229 0.00001 0.00000 -0.00006 -0.00006 3.13222 D96 0.00893 -0.00001 0.00000 -0.00052 -0.00052 0.00841 D97 -3.13041 0.00000 0.00000 -0.00068 -0.00068 -3.13110 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.013678 0.001800 NO RMS Displacement 0.003369 0.001200 NO Predicted change in Energy=-1.821367D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.704128 -0.795207 -0.665199 2 6 0 1.545017 -1.312216 0.018384 3 6 0 1.585797 1.367130 -0.038821 4 6 0 2.738293 0.787799 -0.681977 5 1 0 3.646939 -1.084031 -0.123308 6 1 0 2.776725 -1.180363 -1.714475 7 1 0 3.678040 1.049324 -0.121152 8 1 0 2.854239 1.143939 -1.737305 9 6 0 1.162313 -0.733038 1.280580 10 1 0 0.157818 -1.089454 1.621483 11 1 0 1.911821 -0.989251 2.079623 12 6 0 1.170905 0.854007 1.241929 13 1 0 0.164305 1.238763 1.543918 14 1 0 1.906460 1.140326 2.043689 15 1 0 1.022631 2.160321 -0.542749 16 1 0 0.953331 -2.110661 -0.442870 17 6 0 -0.665761 -0.646887 -1.317573 18 1 0 -1.077848 -1.316857 -0.563508 19 6 0 -0.646926 0.711906 -1.348604 20 1 0 -1.039353 1.426749 -0.625906 21 6 0 -0.079185 1.131641 -2.663134 22 6 0 -0.109482 -1.141534 -2.610888 23 8 0 0.229479 -0.026962 -3.405401 24 8 0 0.159576 2.202325 -3.194064 25 8 0 0.101499 -2.241434 -3.091493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441569 0.000000 3 C 2.513705 2.680267 0.000000 4 C 1.583464 2.514851 1.441361 0.000000 5 H 1.125148 2.119015 3.203691 2.154414 0.000000 6 H 1.120087 2.130091 3.273507 2.222879 1.816140 7 H 2.155640 3.185299 2.117844 1.125186 2.133582 8 H 2.220863 3.290775 2.131574 1.119820 2.863077 9 C 2.483367 1.440503 2.516121 2.940797 2.875320 10 H 3.434994 2.131635 3.290978 3.935588 3.901063 11 H 2.863468 2.118385 3.185377 3.386354 2.805801 12 C 2.950901 2.515858 1.440747 2.482438 3.427916 13 H 3.932928 3.277363 2.131239 3.432694 4.505969 14 H 3.423541 3.201165 2.119224 2.871493 3.559903 15 H 3.402583 3.556159 1.095560 2.201521 4.193894 16 H 2.201167 1.095610 3.557850 3.412379 2.900278 17 C 3.435657 2.667392 3.280394 3.748318 4.496304 18 H 3.819136 2.686640 3.817602 4.359649 4.750957 19 C 3.737377 3.281819 2.670187 3.451066 4.812901 20 H 4.353422 3.820472 2.690656 3.831711 5.340221 21 C 3.930817 3.975048 3.116832 3.461415 5.024333 22 C 3.438320 3.111200 3.972769 3.943709 4.505781 23 O 3.771312 3.886492 3.888053 3.791441 4.854747 24 O 4.674944 4.958958 3.561911 3.867977 5.691342 25 O 3.840853 3.552256 4.954158 4.683450 4.766535 6 7 8 9 10 6 H 0.000000 7 H 2.884882 0.000000 8 H 2.325706 1.816466 0.000000 9 C 3.431731 3.386820 3.936151 0.000000 10 H 4.242116 4.472484 4.851823 1.119043 0.000000 11 H 3.896121 3.481196 4.472984 1.125112 1.815616 12 C 3.931621 2.860396 3.434168 1.587539 2.224286 13 H 4.826389 3.892901 4.243955 2.225616 2.329518 14 H 4.501861 2.798806 3.897975 2.155361 2.864947 15 H 3.950943 2.909168 2.411386 3.422801 3.999105 16 H 2.409812 4.184859 3.985151 2.216258 2.436649 17 C 3.506114 4.814267 3.971604 3.177999 3.084185 18 H 4.025057 5.330381 4.784833 2.959700 2.520470 19 C 3.928858 4.508416 3.549070 3.503400 3.565659 20 H 4.748101 4.759309 4.058971 3.625838 3.579840 21 C 3.794936 4.537091 3.076084 4.535551 4.831912 22 C 3.022458 5.034279 3.843199 4.114347 4.241123 23 O 3.267725 4.882341 3.323089 4.829818 5.138442 24 O 4.525619 4.811630 3.240916 5.444656 5.833121 25 O 3.190437 5.695933 4.568606 4.745061 4.852048 11 12 13 14 15 11 H 0.000000 12 C 2.155989 0.000000 13 H 2.881812 1.119142 0.000000 14 H 2.129887 1.125094 1.815093 0.000000 15 H 4.193721 2.216646 2.437247 2.917397 0.000000 16 H 2.922197 3.416891 3.973478 4.202421 4.272712 17 C 4.278093 3.489567 3.526020 4.594402 3.366220 18 H 4.003946 3.609590 3.537708 4.662758 4.062414 19 C 4.603679 3.167896 3.049976 4.267431 2.352600 20 H 4.676149 2.949929 2.488426 3.985798 2.190165 21 C 5.563815 4.109663 4.215454 5.108527 2.601579 22 C 5.109770 4.523912 4.796163 5.562013 4.057231 23 O 5.817367 4.822870 5.109018 5.819571 3.688912 24 O 6.408455 4.745396 4.834971 5.622588 2.788565 25 O 5.620113 5.431752 5.796788 6.408141 5.169142 16 17 18 19 20 16 H 0.000000 17 C 2.351425 0.000000 18 H 2.184117 1.089628 0.000000 19 C 3.368688 1.359278 2.217644 0.000000 20 H 4.064181 2.217644 2.744586 1.089629 0.000000 21 C 4.063026 2.306029 3.376522 1.492145 2.271411 22 C 2.601746 1.492242 2.271615 2.305959 3.376521 23 O 3.693556 2.354738 3.383680 2.354661 3.383608 24 O 5.176965 3.510045 4.564612 2.505498 2.938432 25 O 2.785305 2.505606 2.938777 3.509989 4.564672 21 22 23 24 25 21 C 0.000000 22 C 2.273977 0.000000 23 O 1.410176 1.410112 0.000000 24 O 1.218712 3.404979 2.240373 0.000000 25 O 3.404963 1.218718 2.240269 4.445322 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.349676 0.793199 1.453098 2 6 0 1.421300 1.339144 0.120831 3 6 0 1.420301 -1.341115 0.127042 4 6 0 1.368826 -0.790141 1.457943 5 1 0 2.259397 1.080190 2.049758 6 1 0 0.445397 1.156342 2.005370 7 1 0 2.300393 -1.052922 2.031680 8 1 0 0.487630 -1.168779 2.035977 9 6 0 2.375319 0.790416 -0.808574 10 1 0 2.214832 1.166916 -1.850086 11 1 0 3.425658 1.052511 -0.502024 12 6 0 2.363371 -0.797058 -0.816553 13 1 0 2.175953 -1.162264 -1.857695 14 1 0 3.416063 -1.077098 -0.535032 15 1 0 0.723863 -2.136629 -0.159984 16 1 0 0.731220 2.136040 -0.177677 17 6 0 -0.770078 0.676810 -1.248167 18 1 0 -0.295872 1.367123 -1.945222 19 6 0 -0.773225 -0.682462 -1.245736 20 1 0 -0.301785 -1.377451 -1.940017 21 6 0 -1.677506 -1.135870 -0.148833 22 6 0 -1.671389 1.138097 -0.151974 23 8 0 -2.209830 0.003477 0.489224 24 8 0 -2.027915 -2.220020 0.283704 25 8 0 -2.015045 2.225280 0.278384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1499579 0.7171000 0.5889050 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0645287913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000975 0.000079 -0.000501 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699312836315E-02 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017113 -0.000012624 0.000026918 2 6 -0.000000331 -0.000012150 -0.000013865 3 6 0.000028058 0.000034521 0.000033476 4 6 -0.000017163 0.000020596 -0.000020301 5 1 -0.000001211 -0.000002748 0.000002104 6 1 0.000012009 0.000006993 0.000018371 7 1 0.000000666 -0.000001405 0.000000958 8 1 -0.000014278 0.000003940 0.000020590 9 6 0.000025233 -0.000004312 -0.000016348 10 1 -0.000001827 0.000004130 -0.000006081 11 1 -0.000002413 0.000000169 0.000002497 12 6 0.000027260 -0.000003443 -0.000013408 13 1 0.000003141 0.000001280 0.000005002 14 1 0.000003937 -0.000007111 -0.000001169 15 1 -0.000024402 -0.000024784 -0.000010084 16 1 0.000011433 -0.000007368 0.000007902 17 6 -0.000019883 0.000061260 -0.000009984 18 1 -0.000001208 0.000005973 -0.000004902 19 6 -0.000041252 -0.000076108 0.000005312 20 1 0.000015620 0.000011917 -0.000011498 21 6 0.000031190 0.000000481 -0.000000537 22 6 -0.000000005 0.000013924 0.000010831 23 8 -0.000000328 0.000007928 -0.000008614 24 8 -0.000005591 -0.000005836 -0.000008158 25 8 -0.000011543 -0.000015221 -0.000009012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076108 RMS 0.000018212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047123 RMS 0.000008798 Search for a saddle point. Step number 129 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00102 0.00055 0.00277 0.00361 0.00598 Eigenvalues --- 0.00928 0.01032 0.01458 0.01717 0.01973 Eigenvalues --- 0.02106 0.02497 0.02593 0.03090 0.03345 Eigenvalues --- 0.03668 0.03723 0.03840 0.03978 0.04373 Eigenvalues --- 0.04511 0.04675 0.04841 0.05195 0.05383 Eigenvalues --- 0.06044 0.06286 0.06382 0.06596 0.06930 Eigenvalues --- 0.07522 0.07601 0.08376 0.08910 0.09655 Eigenvalues --- 0.10681 0.12284 0.12960 0.14540 0.15075 Eigenvalues --- 0.16690 0.18220 0.19540 0.25489 0.27782 Eigenvalues --- 0.28760 0.31538 0.31690 0.31958 0.32352 Eigenvalues --- 0.33062 0.33672 0.34642 0.35091 0.35351 Eigenvalues --- 0.35565 0.35899 0.37758 0.37866 0.38937 Eigenvalues --- 0.39727 0.45352 0.46535 0.47654 0.47944 Eigenvalues --- 0.59349 0.69763 1.18488 1.19390 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D40 D42 1 -0.28180 -0.24744 -0.20642 -0.18983 -0.17983 D17 D16 D14 D18 D13 1 0.17821 0.17352 0.17331 0.16874 0.16862 RFO step: Lambda0=1.821540898D-10 Lambda=-2.87062927D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114325 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72417 -0.00002 0.00000 -0.00018 -0.00018 2.72399 R2 2.99231 0.00001 0.00000 0.00020 0.00020 2.99251 R3 2.12622 0.00000 0.00000 -0.00002 -0.00002 2.12621 R4 2.11666 -0.00002 0.00000 0.00001 0.00001 2.11667 R5 2.72216 -0.00002 0.00000 -0.00016 -0.00016 2.72200 R6 2.07040 0.00000 0.00000 0.00000 0.00000 2.07040 R7 5.04064 0.00004 0.00000 0.00289 0.00289 5.04353 R8 2.72378 -0.00003 0.00000 -0.00008 -0.00008 2.72370 R9 2.72262 -0.00002 0.00000 -0.00016 -0.00016 2.72245 R10 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R11 5.04592 0.00001 0.00000 0.00134 0.00134 5.04726 R12 2.12629 0.00000 0.00000 0.00000 0.00000 2.12630 R13 2.11615 -0.00002 0.00000 -0.00011 -0.00011 2.11604 R14 2.11468 0.00000 0.00000 0.00002 0.00002 2.11470 R15 2.12615 0.00000 0.00000 -0.00005 -0.00005 2.12611 R16 3.00001 0.00000 0.00000 0.00035 0.00035 3.00037 R17 2.11487 0.00000 0.00000 -0.00003 -0.00003 2.11484 R18 2.12612 0.00000 0.00000 -0.00002 -0.00002 2.12610 R19 2.05910 -0.00001 0.00000 -0.00001 -0.00001 2.05909 R20 2.56866 -0.00005 0.00000 -0.00030 -0.00030 2.56836 R21 2.81993 0.00000 0.00000 0.00001 0.00001 2.81994 R22 2.05910 -0.00001 0.00000 0.00000 0.00000 2.05910 R23 2.81975 0.00002 0.00000 0.00017 0.00017 2.81992 R24 2.66485 -0.00001 0.00000 0.00001 0.00001 2.66486 R25 2.30303 0.00000 0.00000 -0.00003 -0.00003 2.30301 R26 2.66473 0.00000 0.00000 0.00000 0.00000 2.66473 R27 2.30304 0.00002 0.00000 -0.00003 -0.00003 2.30302 A1 1.96158 0.00000 0.00000 -0.00002 -0.00002 1.96156 A2 1.93191 0.00000 0.00000 0.00011 0.00011 1.93202 A3 1.95304 0.00000 0.00000 -0.00009 -0.00009 1.95295 A4 1.81692 0.00001 0.00000 -0.00010 -0.00010 1.81683 A5 1.90968 -0.00001 0.00000 -0.00007 -0.00007 1.90961 A6 1.88451 0.00000 0.00000 0.00018 0.00018 1.88468 A7 2.07706 -0.00002 0.00000 0.00022 0.00022 2.07728 A8 2.08974 0.00001 0.00000 -0.00043 -0.00043 2.08931 A9 1.91714 0.00000 0.00000 -0.00061 -0.00061 1.91654 A10 2.11581 0.00001 0.00000 0.00018 0.00018 2.11599 A11 1.68944 0.00001 0.00000 0.00059 0.00059 1.69004 A12 1.07392 0.00001 0.00000 -0.00093 -0.00093 1.07299 A13 2.07575 -0.00001 0.00000 -0.00018 -0.00018 2.07558 A14 2.09068 0.00000 0.00000 -0.00021 -0.00021 2.09047 A15 1.92952 -0.00001 0.00000 -0.00099 -0.00099 1.92853 A16 2.11615 0.00001 0.00000 0.00039 0.00039 2.11654 A17 1.67887 0.00001 0.00000 0.00116 0.00116 1.68003 A18 1.07266 -0.00001 0.00000 -0.00001 -0.00001 1.07264 A19 1.96042 0.00000 0.00000 0.00007 0.00007 1.96048 A20 1.81842 0.00000 0.00000 -0.00023 -0.00023 1.81819 A21 1.90727 0.00000 0.00000 0.00015 0.00015 1.90742 A22 1.93049 0.00000 0.00000 0.00008 0.00008 1.93057 A23 1.95571 -0.00001 0.00000 -0.00015 -0.00015 1.95556 A24 1.88528 0.00000 0.00000 0.00009 0.00009 1.88537 A25 1.95773 0.00000 0.00000 -0.00016 -0.00015 1.95757 A26 1.93236 0.00000 0.00000 0.00028 0.00028 1.93265 A27 1.95970 0.00001 0.00000 0.00004 0.00004 1.95974 A28 1.88504 0.00000 0.00000 0.00002 0.00002 1.88506 A29 1.90782 -0.00001 0.00000 -0.00010 -0.00010 1.90772 A30 1.81454 0.00000 0.00000 -0.00009 -0.00009 1.81445 A31 1.95977 0.00000 0.00000 -0.00004 -0.00004 1.95973 A32 1.95675 0.00000 0.00000 0.00021 0.00021 1.95695 A33 1.93326 0.00000 0.00000 0.00003 0.00003 1.93329 A34 1.90949 -0.00001 0.00000 -0.00023 -0.00023 1.90926 A35 1.81377 0.00000 0.00000 -0.00008 -0.00008 1.81369 A36 1.88414 0.00000 0.00000 0.00010 0.00010 1.88424 A37 1.38318 0.00000 0.00000 -0.00043 -0.00043 1.38275 A38 1.82274 0.00000 0.00000 -0.00095 -0.00095 1.82179 A39 1.61324 0.00000 0.00000 0.00062 0.00062 1.61386 A40 2.25969 0.00000 0.00000 -0.00008 -0.00008 2.25961 A41 2.13762 0.00000 0.00000 0.00008 0.00008 2.13770 A42 1.88222 0.00001 0.00000 0.00008 0.00008 1.88230 A43 1.81902 0.00001 0.00000 0.00084 0.00084 1.81986 A44 1.38454 -0.00001 0.00000 -0.00048 -0.00048 1.38406 A45 1.61577 0.00000 0.00000 -0.00053 -0.00053 1.61523 A46 2.25968 0.00001 0.00000 0.00001 0.00001 2.25969 A47 1.88239 0.00000 0.00000 0.00002 0.00002 1.88242 A48 2.13742 -0.00001 0.00000 -0.00001 -0.00001 2.13741 A49 1.89218 0.00000 0.00000 -0.00008 -0.00008 1.89210 A50 2.35387 0.00001 0.00000 0.00012 0.00012 2.35399 A51 2.03713 -0.00001 0.00000 -0.00004 -0.00004 2.03709 A52 1.89224 0.00001 0.00000 -0.00004 -0.00004 1.89220 A53 2.35389 -0.00001 0.00000 0.00004 0.00004 2.35393 A54 2.03705 0.00000 0.00000 0.00000 0.00000 2.03705 A55 1.87571 -0.00001 0.00000 0.00001 0.00001 1.87573 D1 -0.78565 -0.00001 0.00000 -0.00039 -0.00039 -0.78604 D2 2.32004 0.00000 0.00000 -0.00137 -0.00137 2.31867 D3 1.13632 -0.00001 0.00000 0.00006 0.00006 1.13638 D4 1.23771 0.00000 0.00000 -0.00045 -0.00045 1.23726 D5 -1.93979 0.00001 0.00000 -0.00143 -0.00143 -1.94122 D6 -3.12350 0.00000 0.00000 0.00000 0.00000 -3.12351 D7 -2.94256 0.00000 0.00000 -0.00021 -0.00021 -2.94277 D8 0.16312 0.00000 0.00000 -0.00119 -0.00119 0.16193 D9 -1.02059 0.00000 0.00000 0.00024 0.00024 -1.02036 D10 -0.02511 0.00001 0.00000 0.00113 0.00113 -0.02397 D11 2.06500 0.00000 0.00000 0.00112 0.00112 2.06612 D12 -2.20684 0.00001 0.00000 0.00117 0.00117 -2.20567 D13 -2.11661 0.00000 0.00000 0.00107 0.00107 -2.11554 D14 -0.02650 0.00000 0.00000 0.00106 0.00106 -0.02544 D15 1.98485 0.00001 0.00000 0.00111 0.00111 1.98595 D16 2.15580 0.00001 0.00000 0.00095 0.00095 2.15675 D17 -2.03728 0.00000 0.00000 0.00094 0.00094 -2.03634 D18 -0.02593 0.00001 0.00000 0.00098 0.00098 -0.02494 D19 2.96605 0.00000 0.00000 -0.00153 -0.00153 2.96453 D20 -1.21005 0.00000 0.00000 -0.00141 -0.00141 -1.21146 D21 0.80946 0.00001 0.00000 -0.00131 -0.00131 0.80815 D22 -0.13908 -0.00001 0.00000 -0.00052 -0.00052 -0.13960 D23 1.96800 -0.00001 0.00000 -0.00040 -0.00040 1.96760 D24 -2.29567 0.00000 0.00000 -0.00030 -0.00030 -2.29597 D25 0.92064 0.00000 0.00000 -0.00128 -0.00128 0.91935 D26 3.02771 0.00000 0.00000 -0.00116 -0.00116 3.02655 D27 -1.23595 0.00001 0.00000 -0.00107 -0.00107 -1.23702 D28 3.00967 0.00001 0.00000 -0.00123 -0.00123 3.00844 D29 -1.03493 0.00001 0.00000 -0.00135 -0.00135 -1.03627 D30 0.86965 0.00001 0.00000 -0.00122 -0.00122 0.86843 D31 -1.10568 -0.00001 0.00000 -0.00091 -0.00091 -1.10659 D32 1.13292 -0.00001 0.00000 -0.00103 -0.00103 1.13188 D33 3.03749 0.00000 0.00000 -0.00090 -0.00090 3.03659 D34 1.02286 0.00000 0.00000 -0.00085 -0.00085 1.02201 D35 -3.02173 0.00000 0.00000 -0.00097 -0.00097 -3.02270 D36 -1.11715 0.00000 0.00000 -0.00084 -0.00084 -1.11799 D37 0.81474 0.00000 0.00000 -0.00042 -0.00042 0.81432 D38 -1.20885 0.00000 0.00000 -0.00022 -0.00022 -1.20908 D39 2.96962 0.00001 0.00000 -0.00028 -0.00028 2.96933 D40 -2.28998 0.00001 0.00000 -0.00057 -0.00057 -2.29055 D41 1.96961 0.00001 0.00000 -0.00038 -0.00038 1.96923 D42 -0.13510 0.00001 0.00000 -0.00044 -0.00044 -0.13554 D43 -1.10178 0.00000 0.00000 -0.00108 -0.00108 -1.10287 D44 -3.12538 0.00000 0.00000 -0.00089 -0.00089 -3.12627 D45 1.05309 0.00000 0.00000 -0.00095 -0.00095 1.05214 D46 -0.78983 -0.00001 0.00000 -0.00126 -0.00126 -0.79109 D47 -2.94794 0.00000 0.00000 -0.00108 -0.00108 -2.94902 D48 1.22935 0.00000 0.00000 -0.00137 -0.00137 1.22798 D49 2.31433 -0.00001 0.00000 -0.00112 -0.00112 2.31322 D50 0.15623 -0.00001 0.00000 -0.00094 -0.00094 0.15528 D51 -1.94967 -0.00001 0.00000 -0.00123 -0.00123 -1.95090 D52 1.26288 -0.00001 0.00000 -0.00175 -0.00175 1.26113 D53 -0.89523 0.00000 0.00000 -0.00158 -0.00158 -0.89680 D54 -3.00112 -0.00001 0.00000 -0.00186 -0.00186 -3.00299 D55 1.03063 0.00000 0.00000 -0.00048 -0.00048 1.03015 D56 -3.01358 0.00001 0.00000 -0.00060 -0.00060 -3.01417 D57 -0.87435 0.00000 0.00000 -0.00047 -0.00047 -0.87482 D58 -1.13500 0.00001 0.00000 -0.00051 -0.00051 -1.13551 D59 1.10398 0.00001 0.00000 -0.00062 -0.00062 1.10336 D60 -3.03998 0.00001 0.00000 -0.00050 -0.00050 -3.04048 D61 3.01296 0.00001 0.00000 -0.00030 -0.00030 3.01266 D62 -1.03125 0.00001 0.00000 -0.00041 -0.00041 -1.03166 D63 1.10798 0.00000 0.00000 -0.00029 -0.00029 1.10769 D64 -0.02061 0.00000 0.00000 0.00206 0.00206 -0.01855 D65 2.16366 0.00000 0.00000 0.00213 0.00213 2.16579 D66 -2.11085 0.00000 0.00000 0.00210 0.00210 -2.10875 D67 -2.20486 0.00000 0.00000 0.00230 0.00230 -2.20255 D68 -0.02058 0.00000 0.00000 0.00237 0.00237 -0.01821 D69 1.98809 0.00000 0.00000 0.00234 0.00234 1.99043 D70 2.06898 0.00001 0.00000 0.00237 0.00237 2.07135 D71 -2.02993 0.00000 0.00000 0.00243 0.00243 -2.02750 D72 -0.02126 0.00000 0.00000 0.00241 0.00241 -0.01885 D73 -0.00060 0.00000 0.00000 0.00088 0.00088 0.00027 D74 -1.53263 0.00000 0.00000 0.00083 0.00083 -1.53180 D75 1.70093 0.00000 0.00000 0.00060 0.00060 1.70153 D76 1.53266 0.00000 0.00000 -0.00048 -0.00048 1.53218 D77 0.00063 0.00000 0.00000 -0.00053 -0.00053 0.00010 D78 -3.04900 0.00000 0.00000 -0.00076 -0.00076 -3.04975 D79 -1.70065 -0.00001 0.00000 0.00052 0.00052 -1.70013 D80 3.05050 0.00000 0.00000 0.00047 0.00047 3.05098 D81 0.00088 -0.00001 0.00000 0.00025 0.00025 0.00112 D82 -1.85601 0.00001 0.00000 0.00050 0.00050 -1.85552 D83 1.28295 0.00001 0.00000 0.00061 0.00061 1.28356 D84 3.05188 0.00000 0.00000 0.00062 0.00062 3.05250 D85 -0.09234 0.00000 0.00000 0.00074 0.00074 -0.09160 D86 -0.00580 0.00000 0.00000 -0.00029 -0.00029 -0.00609 D87 3.13316 0.00001 0.00000 -0.00017 -0.00017 3.13299 D88 1.85150 0.00002 0.00000 0.00058 0.00058 1.85208 D89 -1.28822 0.00001 0.00000 0.00096 0.00096 -1.28727 D90 0.00432 0.00001 0.00000 -0.00013 -0.00013 0.00420 D91 -3.13540 -0.00001 0.00000 0.00025 0.00025 -3.13515 D92 -3.05315 0.00000 0.00000 -0.00033 -0.00033 -3.05348 D93 0.09032 -0.00001 0.00000 0.00004 0.00004 0.09036 D94 -0.00788 0.00000 0.00000 -0.00006 -0.00006 -0.00794 D95 3.13222 0.00001 0.00000 -0.00036 -0.00036 3.13187 D96 0.00841 0.00000 0.00000 0.00020 0.00020 0.00861 D97 -3.13110 0.00000 0.00000 0.00011 0.00011 -3.13099 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005246 0.001800 NO RMS Displacement 0.001143 0.001200 YES Predicted change in Energy=-1.434543D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.703929 -0.795352 -0.664479 2 6 0 1.545060 -1.312179 0.019446 3 6 0 1.585590 1.367250 -0.038574 4 6 0 2.737514 0.787759 -0.682520 5 1 0 3.646882 -1.083292 -0.122382 6 1 0 2.776505 -1.181242 -1.713493 7 1 0 3.677831 1.049800 -0.122890 8 1 0 2.852120 1.143262 -1.738147 9 6 0 1.162187 -0.732674 1.281344 10 1 0 0.157071 -1.088130 1.621449 11 1 0 1.910787 -0.989443 2.081026 12 6 0 1.172175 0.854552 1.242727 13 1 0 0.166337 1.239976 1.546336 14 1 0 1.909236 1.140078 2.043372 15 1 0 1.022102 2.160219 -0.542460 16 1 0 0.953213 -2.110315 -0.442137 17 6 0 -0.666272 -0.647690 -1.319058 18 1 0 -1.078130 -1.318151 -0.565311 19 6 0 -0.647293 0.710965 -1.348996 20 1 0 -1.039711 1.425277 -0.625766 21 6 0 -0.079060 1.131750 -2.663082 22 6 0 -0.109322 -1.141478 -2.612419 23 8 0 0.229856 -0.026345 -3.406051 24 8 0 0.160215 2.202763 -3.193085 25 8 0 0.101942 -2.241025 -3.093673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441472 0.000000 3 C 2.513819 2.680364 0.000000 4 C 1.583569 2.514844 1.441320 0.000000 5 H 1.125140 2.119000 3.203296 2.154422 0.000000 6 H 1.120093 2.129948 3.273903 2.222923 1.816255 7 H 2.155548 3.185579 2.117866 1.125188 2.133316 8 H 2.221024 3.290400 2.131388 1.119761 2.863544 9 C 2.483369 1.440418 2.516174 2.941110 2.875255 10 H 3.434774 2.131461 3.290172 3.935215 3.901250 11 H 2.864357 2.118496 3.186292 3.388083 2.806750 12 C 2.950573 2.515985 1.440661 2.482201 3.426797 13 H 3.933145 3.278073 2.131295 3.432673 4.505152 14 H 3.421970 3.200385 2.119163 2.870655 3.557145 15 H 3.402768 3.556230 1.095546 2.201341 4.193602 16 H 2.200811 1.095611 3.557559 3.411795 2.900496 17 C 3.436354 2.668919 3.281845 3.748526 4.497230 18 H 3.819308 2.687583 3.818930 4.359785 4.751535 19 C 3.737411 3.282097 2.670896 3.450653 4.812887 20 H 4.352876 3.819817 2.690793 3.831067 5.339519 21 C 3.931051 3.975740 3.116819 3.460353 5.024362 22 C 3.439281 3.113332 3.973805 3.943468 4.506966 23 O 3.772085 3.888079 3.888447 3.790611 4.855479 24 O 4.674722 4.959131 3.561000 3.866219 5.690714 25 O 3.842042 3.554835 4.955249 4.683314 4.768177 6 7 8 9 10 6 H 0.000000 7 H 2.884432 0.000000 8 H 2.325864 1.816476 0.000000 9 C 3.431659 3.387853 3.936030 0.000000 10 H 4.241691 4.473166 4.850699 1.119053 0.000000 11 H 3.896746 3.483992 4.474440 1.125088 1.815618 12 C 3.931611 2.860304 3.433828 1.587726 2.224382 13 H 4.827189 3.892694 4.243891 2.225598 2.329336 14 H 4.500524 2.797994 3.897297 2.155450 2.865835 15 H 3.951532 2.908946 2.410982 3.422676 3.997818 16 H 2.409132 4.184709 3.983874 2.216293 2.436615 17 C 3.506133 4.814927 3.970167 3.180028 3.085201 18 H 4.024335 5.331236 4.783404 2.961746 2.522013 19 C 3.928829 4.508308 3.547423 3.503855 3.564729 20 H 4.747693 4.759103 4.057496 3.625213 3.577635 21 C 3.795510 4.535804 3.073671 4.535996 4.831235 22 C 3.022854 5.034082 3.841163 4.116461 4.242576 23 O 3.268632 4.881163 3.320565 4.831129 5.138914 24 O 4.526108 4.809267 3.238170 5.444378 5.831786 25 O 3.190819 5.695793 4.566654 4.747633 4.854336 11 12 13 14 15 11 H 0.000000 12 C 2.156063 0.000000 13 H 2.880852 1.119125 0.000000 14 H 2.129854 1.125085 1.815136 0.000000 15 H 4.194378 2.216795 2.437673 2.917914 0.000000 16 H 2.922269 3.417184 3.974626 4.201999 4.272268 17 C 4.280024 3.492759 3.530865 4.597313 3.367204 18 H 4.005593 3.612964 3.542847 4.666097 4.063318 19 C 4.604369 3.169876 3.053653 4.269442 2.353235 20 H 4.675792 2.951175 2.491367 3.987721 2.190468 21 C 5.564666 4.110690 4.217953 5.109216 2.601411 22 C 5.111984 4.526425 4.800266 5.563853 4.057839 23 O 5.819029 4.824425 5.112116 5.820400 3.689019 24 O 6.408661 4.745331 4.836229 5.622176 2.787557 25 O 5.622801 5.434368 5.800965 6.409945 5.169751 16 17 18 19 20 16 H 0.000000 17 C 2.351806 0.000000 18 H 2.183815 1.089623 0.000000 19 C 3.368032 1.359118 2.217452 0.000000 20 H 4.062742 2.217500 2.744363 1.089631 0.000000 21 C 4.063147 2.305997 3.376506 1.492236 2.271489 22 C 2.603411 1.492247 2.271663 2.305905 3.376484 23 O 3.694720 2.354709 3.383695 2.354674 3.383636 24 O 5.176795 3.510006 4.564595 2.505632 2.938611 25 O 2.787900 2.505619 2.938856 3.509914 4.564615 21 22 23 24 25 21 C 0.000000 22 C 2.273994 0.000000 23 O 1.410183 1.410112 0.000000 24 O 1.218698 3.404963 2.240340 0.000000 25 O 3.404964 1.218705 2.240257 4.445282 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.349646 0.794068 1.452744 2 6 0 1.421827 1.339749 0.120504 3 6 0 1.420999 -1.340606 0.127090 4 6 0 1.368005 -0.789387 1.457787 5 1 0 2.259362 1.080570 2.049629 6 1 0 0.445301 1.157655 2.004627 7 1 0 2.298726 -1.052316 2.032829 8 1 0 0.485916 -1.167661 2.034582 9 6 0 2.375956 0.790971 -0.808627 10 1 0 2.214615 1.166355 -1.850421 11 1 0 3.426263 1.054069 -0.502915 12 6 0 2.365279 -0.796705 -0.815254 13 1 0 2.180066 -1.162716 -1.856490 14 1 0 3.417691 -1.075575 -0.531571 15 1 0 0.724823 -2.136180 -0.160351 16 1 0 0.731160 2.136046 -0.178250 17 6 0 -0.771475 0.677267 -1.248318 18 1 0 -0.297532 1.368182 -1.944949 19 6 0 -0.773074 -0.681848 -1.246141 20 1 0 -0.300720 -1.376175 -1.940465 21 6 0 -1.676834 -1.136550 -0.149222 22 6 0 -1.672968 1.137439 -0.151800 23 8 0 -2.210256 0.002124 0.489134 24 8 0 -2.025885 -2.221113 0.283343 25 8 0 -2.017588 2.224159 0.278919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1500447 0.7168262 0.5886949 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0396022764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 0.000067 -0.000248 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699329532722E-02 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025297 0.000000282 0.000011991 2 6 0.000031119 -0.000027116 -0.000027813 3 6 0.000092720 0.000032265 0.000046301 4 6 0.000005445 0.000018378 0.000000516 5 1 0.000000632 -0.000005044 -0.000005524 6 1 0.000032333 0.000013416 0.000023641 7 1 0.000000808 0.000001535 -0.000004234 8 1 0.000001210 0.000000037 -0.000018767 9 6 -0.000016235 0.000016616 -0.000004178 10 1 0.000002208 -0.000002456 0.000005591 11 1 0.000004420 0.000006231 -0.000003067 12 6 -0.000009069 -0.000030425 -0.000005347 13 1 0.000002844 0.000007766 0.000000521 14 1 0.000005209 -0.000011322 -0.000001229 15 1 -0.000068184 -0.000041518 0.000002609 16 1 -0.000032369 0.000004805 0.000023738 17 6 -0.000007184 -0.000038158 0.000025497 18 1 -0.000011903 -0.000012103 -0.000010962 19 6 -0.000087830 0.000072258 -0.000059556 20 1 0.000021734 0.000021112 -0.000008424 21 6 0.000054935 -0.000031475 0.000029287 22 6 -0.000014552 0.000011748 -0.000005459 23 8 -0.000001280 0.000012262 -0.000007112 24 8 -0.000024192 0.000002623 -0.000002904 25 8 -0.000008116 -0.000021717 -0.000005114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092720 RMS 0.000026887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052849 RMS 0.000012022 Search for a saddle point. Step number 130 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00069 -0.00018 0.00302 0.00341 0.00533 Eigenvalues --- 0.00778 0.01061 0.01455 0.01638 0.01967 Eigenvalues --- 0.02109 0.02361 0.02597 0.03092 0.03340 Eigenvalues --- 0.03669 0.03722 0.03839 0.03971 0.04319 Eigenvalues --- 0.04511 0.04638 0.04843 0.05183 0.05381 Eigenvalues --- 0.06042 0.06247 0.06381 0.06597 0.06929 Eigenvalues --- 0.07520 0.07596 0.08387 0.08884 0.09637 Eigenvalues --- 0.10666 0.12247 0.12960 0.14541 0.14832 Eigenvalues --- 0.16681 0.18190 0.19401 0.25406 0.27657 Eigenvalues --- 0.28760 0.31532 0.31688 0.31957 0.32318 Eigenvalues --- 0.33058 0.33671 0.34623 0.35083 0.35348 Eigenvalues --- 0.35549 0.35891 0.37758 0.37832 0.38932 Eigenvalues --- 0.39709 0.45290 0.46535 0.47646 0.47875 Eigenvalues --- 0.59345 0.69723 1.18459 1.19367 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D40 D62 1 -0.31090 -0.30348 -0.18668 -0.17116 0.15971 D42 D61 D9 D30 D29 1 -0.15800 0.15676 -0.15422 0.15218 0.14874 RFO step: Lambda0=1.267397547D-08 Lambda=-1.83001922D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06990772 RMS(Int)= 0.00231685 Iteration 2 RMS(Cart)= 0.00289117 RMS(Int)= 0.00059783 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00059783 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72399 0.00004 0.00000 -0.00366 -0.00338 2.72061 R2 2.99251 0.00001 0.00000 0.00616 0.00646 2.99897 R3 2.12621 0.00000 0.00000 -0.00109 -0.00109 2.12512 R4 2.11667 -0.00002 0.00000 0.00108 0.00108 2.11775 R5 2.72200 0.00000 0.00000 -0.00206 -0.00235 2.71964 R6 2.07040 0.00000 0.00000 0.00152 0.00152 2.07192 R7 5.04353 0.00005 0.00000 0.10754 0.10741 5.15094 R8 2.72370 0.00001 0.00000 -0.00052 -0.00059 2.72311 R9 2.72245 0.00000 0.00000 -0.00439 -0.00432 2.71813 R10 2.07028 0.00000 0.00000 0.00080 0.00080 2.07108 R11 5.04726 0.00004 0.00000 0.04824 0.04835 5.09561 R12 2.12630 0.00000 0.00000 -0.00088 -0.00088 2.12542 R13 2.11604 0.00002 0.00000 0.00339 0.00339 2.11943 R14 2.11470 0.00000 0.00000 0.00062 0.00062 2.11533 R15 2.12611 0.00000 0.00000 -0.00146 -0.00146 2.12465 R16 3.00037 -0.00002 0.00000 0.01018 0.00987 3.01024 R17 2.11484 0.00000 0.00000 -0.00161 -0.00161 2.11323 R18 2.12610 0.00000 0.00000 -0.00023 -0.00023 2.12588 R19 2.05909 0.00000 0.00000 0.00069 0.00069 2.05978 R20 2.56836 0.00005 0.00000 -0.00156 -0.00159 2.56678 R21 2.81994 0.00000 0.00000 0.00127 0.00120 2.82114 R22 2.05910 0.00000 0.00000 0.00091 0.00091 2.06002 R23 2.81992 -0.00002 0.00000 -0.00082 -0.00080 2.81912 R24 2.66486 0.00000 0.00000 -0.00009 -0.00001 2.66485 R25 2.30301 0.00000 0.00000 -0.00054 -0.00054 2.30247 R26 2.66473 0.00001 0.00000 0.00013 0.00016 2.66488 R27 2.30302 0.00002 0.00000 -0.00119 -0.00119 2.30183 A1 1.96156 -0.00001 0.00000 -0.00570 -0.00794 1.95361 A2 1.93202 0.00000 0.00000 0.00294 0.00337 1.93539 A3 1.95295 0.00002 0.00000 0.00275 0.00344 1.95639 A4 1.81683 0.00001 0.00000 -0.00081 -0.00018 1.81665 A5 1.90961 -0.00001 0.00000 -0.00587 -0.00506 1.90455 A6 1.88468 -0.00001 0.00000 0.00687 0.00652 1.89120 A7 2.07728 -0.00001 0.00000 0.01465 0.01386 2.09114 A8 2.08931 0.00003 0.00000 -0.00959 -0.00903 2.08028 A9 1.91654 0.00003 0.00000 0.01847 0.01812 1.93465 A10 2.11599 -0.00002 0.00000 -0.00693 -0.00817 2.10782 A11 1.69004 -0.00001 0.00000 -0.02068 -0.02077 1.66927 A12 1.07299 -0.00001 0.00000 -0.05151 -0.05110 1.02189 A13 2.07558 0.00000 0.00000 0.00593 0.00513 2.08070 A14 2.09047 0.00002 0.00000 -0.00532 -0.00502 2.08545 A15 1.92853 0.00003 0.00000 -0.01737 -0.01804 1.91049 A16 2.11654 -0.00002 0.00000 -0.00081 -0.00034 2.11620 A17 1.68003 -0.00001 0.00000 0.01787 0.01834 1.69837 A18 1.07264 -0.00003 0.00000 -0.00970 -0.00948 1.06317 A19 1.96048 0.00000 0.00000 0.00209 -0.00060 1.95989 A20 1.81819 0.00000 0.00000 -0.00783 -0.00717 1.81102 A21 1.90742 -0.00001 0.00000 0.00193 0.00300 1.91042 A22 1.93057 -0.00001 0.00000 0.00583 0.00655 1.93711 A23 1.95556 0.00001 0.00000 -0.00254 -0.00183 1.95373 A24 1.88537 0.00000 0.00000 0.00016 -0.00024 1.88513 A25 1.95757 0.00000 0.00000 -0.00489 -0.00414 1.95343 A26 1.93265 0.00000 0.00000 0.01004 0.01086 1.94350 A27 1.95974 0.00001 0.00000 -0.00189 -0.00481 1.95493 A28 1.88506 0.00000 0.00000 -0.00172 -0.00215 1.88291 A29 1.90772 0.00000 0.00000 0.00332 0.00420 1.91191 A30 1.81445 0.00000 0.00000 -0.00477 -0.00376 1.81069 A31 1.95973 0.00000 0.00000 -0.00316 -0.00575 1.95398 A32 1.95695 0.00000 0.00000 0.00810 0.00899 1.96594 A33 1.93329 0.00000 0.00000 -0.00243 -0.00198 1.93131 A34 1.90926 0.00000 0.00000 -0.00538 -0.00464 1.90462 A35 1.81369 0.00000 0.00000 -0.00273 -0.00180 1.81190 A36 1.88424 0.00000 0.00000 0.00501 0.00461 1.88885 A37 1.38275 0.00001 0.00000 -0.00595 -0.00525 1.37750 A38 1.82179 -0.00001 0.00000 -0.03196 -0.03298 1.78881 A39 1.61386 0.00001 0.00000 0.02289 0.02306 1.63691 A40 2.25961 0.00001 0.00000 0.00189 0.00155 2.26115 A41 2.13770 0.00000 0.00000 0.00024 0.00025 2.13794 A42 1.88230 0.00000 0.00000 -0.00054 -0.00037 1.88192 A43 1.81986 -0.00001 0.00000 0.02273 0.02150 1.84137 A44 1.38406 -0.00001 0.00000 0.00297 0.00337 1.38743 A45 1.61523 0.00001 0.00000 -0.04816 -0.04720 1.56804 A46 2.25969 0.00001 0.00000 -0.00482 -0.00469 2.25500 A47 1.88242 -0.00001 0.00000 0.00157 0.00146 1.88388 A48 2.13741 0.00000 0.00000 0.00504 0.00481 2.14222 A49 1.89210 0.00001 0.00000 -0.00108 -0.00108 1.89102 A50 2.35399 -0.00001 0.00000 -0.00061 -0.00064 2.35335 A51 2.03709 0.00000 0.00000 0.00167 0.00163 2.03872 A52 1.89220 0.00000 0.00000 -0.00082 -0.00093 1.89126 A53 2.35393 -0.00001 0.00000 0.00069 0.00074 2.35468 A54 2.03705 0.00001 0.00000 0.00011 0.00016 2.03721 A55 1.87573 0.00000 0.00000 0.00084 0.00087 1.87660 D1 -0.78604 -0.00001 0.00000 -0.05715 -0.05668 -0.84271 D2 2.31867 -0.00001 0.00000 -0.11446 -0.11437 2.20430 D3 1.13638 -0.00002 0.00000 -0.06178 -0.06195 1.07444 D4 1.23726 0.00000 0.00000 -0.05980 -0.05967 1.17759 D5 -1.94122 0.00000 0.00000 -0.11711 -0.11736 -2.05858 D6 -3.12351 -0.00001 0.00000 -0.06444 -0.06494 3.09474 D7 -2.94277 0.00000 0.00000 -0.04719 -0.04664 -2.98942 D8 0.16193 0.00000 0.00000 -0.10450 -0.10433 0.05760 D9 -1.02036 -0.00001 0.00000 -0.05182 -0.05191 -1.07227 D10 -0.02397 0.00001 0.00000 0.11599 0.11582 0.09184 D11 2.06612 0.00000 0.00000 0.11926 0.11895 2.18507 D12 -2.20567 0.00000 0.00000 0.11634 0.11638 -2.08929 D13 -2.11554 0.00000 0.00000 0.11594 0.11604 -1.99950 D14 -0.02544 0.00000 0.00000 0.11921 0.11917 0.09372 D15 1.98595 0.00000 0.00000 0.11630 0.11659 2.10255 D16 2.15675 0.00002 0.00000 0.11107 0.11088 2.26764 D17 -2.03634 0.00001 0.00000 0.11434 0.11402 -1.92233 D18 -0.02494 0.00001 0.00000 0.11142 0.11144 0.08650 D19 2.96453 0.00001 0.00000 -0.07487 -0.07554 2.88899 D20 -1.21146 0.00001 0.00000 -0.07338 -0.07354 -1.28500 D21 0.80815 0.00001 0.00000 -0.07409 -0.07430 0.73385 D22 -0.13960 0.00001 0.00000 -0.01660 -0.01691 -0.15651 D23 1.96760 0.00001 0.00000 -0.01512 -0.01491 1.95269 D24 -2.29597 0.00000 0.00000 -0.01582 -0.01568 -2.31165 D25 0.91935 -0.00001 0.00000 -0.08934 -0.08907 0.83029 D26 3.02655 -0.00001 0.00000 -0.08786 -0.08707 2.93948 D27 -1.23702 -0.00001 0.00000 -0.08856 -0.08783 -1.32485 D28 3.00844 0.00001 0.00000 -0.06549 -0.06526 2.94318 D29 -1.03627 0.00001 0.00000 -0.06330 -0.06257 -1.09885 D30 0.86843 0.00001 0.00000 -0.06161 -0.06134 0.80710 D31 -1.10659 -0.00001 0.00000 -0.05240 -0.05340 -1.15999 D32 1.13188 0.00000 0.00000 -0.05021 -0.05072 1.08117 D33 3.03659 0.00000 0.00000 -0.04852 -0.04948 2.98711 D34 1.02201 -0.00002 0.00000 -0.03850 -0.03818 0.98383 D35 -3.02270 -0.00001 0.00000 -0.03632 -0.03550 -3.05820 D36 -1.11799 -0.00001 0.00000 -0.03463 -0.03427 -1.15226 D37 0.81432 0.00000 0.00000 -0.06202 -0.06251 0.75181 D38 -1.20908 0.00000 0.00000 -0.05729 -0.05739 -1.26646 D39 2.96933 0.00000 0.00000 -0.05982 -0.06039 2.90894 D40 -2.29055 0.00001 0.00000 -0.05573 -0.05588 -2.34643 D41 1.96923 0.00001 0.00000 -0.05100 -0.05076 1.91847 D42 -0.13554 0.00001 0.00000 -0.05353 -0.05376 -0.18931 D43 -1.10287 0.00000 0.00000 -0.07605 -0.07607 -1.17894 D44 -3.12627 -0.00001 0.00000 -0.07131 -0.07095 3.08597 D45 1.05214 -0.00001 0.00000 -0.07384 -0.07395 0.97819 D46 -0.79109 -0.00001 0.00000 -0.06864 -0.06848 -0.85957 D47 -2.94902 -0.00001 0.00000 -0.06530 -0.06479 -3.01381 D48 1.22798 -0.00001 0.00000 -0.07553 -0.07548 1.15250 D49 2.31322 -0.00002 0.00000 -0.07512 -0.07532 2.23789 D50 0.15528 -0.00002 0.00000 -0.07179 -0.07164 0.08365 D51 -1.95090 -0.00002 0.00000 -0.08201 -0.08233 -2.03322 D52 1.26113 0.00001 0.00000 -0.07513 -0.07570 1.18542 D53 -0.89680 0.00001 0.00000 -0.07179 -0.07202 -0.96882 D54 -3.00299 0.00001 0.00000 -0.08202 -0.08271 -3.08569 D55 1.03015 0.00000 0.00000 -0.05145 -0.05278 0.97737 D56 -3.01417 0.00001 0.00000 -0.05682 -0.05762 -3.07180 D57 -0.87482 0.00001 0.00000 -0.04245 -0.04314 -0.91796 D58 -1.13551 0.00000 0.00000 -0.06087 -0.06108 -1.19659 D59 1.10336 0.00001 0.00000 -0.06624 -0.06592 1.03743 D60 -3.04048 0.00001 0.00000 -0.05187 -0.05144 -3.09191 D61 3.01266 0.00001 0.00000 -0.05176 -0.05209 2.96057 D62 -1.03166 0.00002 0.00000 -0.05712 -0.05693 -1.08859 D63 1.10769 0.00002 0.00000 -0.04276 -0.04244 1.06525 D64 -0.01855 0.00000 0.00000 0.13054 0.13024 0.11169 D65 2.16579 0.00000 0.00000 0.13476 0.13431 2.30010 D66 -2.10875 0.00000 0.00000 0.13677 0.13666 -1.97209 D67 -2.20255 0.00000 0.00000 0.13576 0.13592 -2.06663 D68 -0.01821 0.00000 0.00000 0.13997 0.13999 0.12178 D69 1.99043 0.00000 0.00000 0.14198 0.14234 2.13278 D70 2.07135 0.00000 0.00000 0.13867 0.13845 2.20980 D71 -2.02750 0.00000 0.00000 0.14289 0.14252 -1.88498 D72 -0.01885 0.00000 0.00000 0.14490 0.14487 0.12602 D73 0.00027 0.00000 0.00000 0.06206 0.06143 0.06170 D74 -1.53180 0.00001 0.00000 0.04071 0.04067 -1.49114 D75 1.70153 0.00000 0.00000 0.01806 0.01787 1.71939 D76 1.53218 0.00000 0.00000 0.02864 0.02805 1.56022 D77 0.00010 0.00001 0.00000 0.00730 0.00728 0.00738 D78 -3.04975 0.00000 0.00000 -0.01535 -0.01552 -3.06527 D79 -1.70013 -0.00002 0.00000 0.04865 0.04823 -1.65190 D80 3.05098 0.00000 0.00000 0.02731 0.02747 3.07844 D81 0.00112 -0.00001 0.00000 0.00466 0.00467 0.00579 D82 -1.85552 0.00001 0.00000 0.02057 0.02143 -1.83409 D83 1.28356 0.00001 0.00000 0.01425 0.01498 1.29854 D84 3.05250 0.00000 0.00000 0.01300 0.01296 3.06547 D85 -0.09160 0.00000 0.00000 0.00668 0.00651 -0.08509 D86 -0.00609 0.00001 0.00000 -0.00542 -0.00557 -0.01166 D87 3.13299 0.00001 0.00000 -0.01174 -0.01202 3.12097 D88 1.85208 0.00001 0.00000 0.00513 0.00447 1.85655 D89 -1.28727 -0.00001 0.00000 0.01853 0.01800 -1.26927 D90 0.00420 0.00001 0.00000 -0.00243 -0.00229 0.00191 D91 -3.13515 -0.00001 0.00000 0.01097 0.01124 -3.12390 D92 -3.05348 0.00000 0.00000 -0.02254 -0.02270 -3.07618 D93 0.09036 -0.00002 0.00000 -0.00914 -0.00917 0.08119 D94 -0.00794 -0.00001 0.00000 -0.00101 -0.00126 -0.00919 D95 3.13187 0.00001 0.00000 -0.01165 -0.01201 3.11986 D96 0.00861 0.00000 0.00000 0.00381 0.00405 0.01266 D97 -3.13099 0.00000 0.00000 0.00882 0.00916 -3.12182 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.256160 0.001800 NO RMS Displacement 0.069953 0.001200 NO Predicted change in Energy=-6.207161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738213 -0.813712 -0.604707 2 6 0 1.560210 -1.312428 0.055810 3 6 0 1.593674 1.359145 -0.058099 4 6 0 2.720398 0.767865 -0.734403 5 1 0 3.659806 -1.028131 0.003020 6 1 0 2.873575 -1.263983 -1.621968 7 1 0 3.688419 1.086307 -0.258444 8 1 0 2.756143 1.054299 -1.818177 9 6 0 1.121884 -0.711116 1.287682 10 1 0 0.075824 -1.010959 1.550108 11 1 0 1.789360 -1.000689 2.144833 12 6 0 1.226384 0.877875 1.246661 13 1 0 0.265813 1.317832 1.613095 14 1 0 2.030324 1.113663 1.997415 15 1 0 1.008884 2.136678 -0.562691 16 1 0 0.959510 -2.087276 -0.434999 17 6 0 -0.683611 -0.688282 -1.360338 18 1 0 -1.083798 -1.397521 -0.635839 19 6 0 -0.681268 0.669678 -1.331007 20 1 0 -1.075637 1.343092 -0.569866 21 6 0 -0.103854 1.156054 -2.617684 22 6 0 -0.099491 -1.118232 -2.665192 23 8 0 0.230910 0.035523 -3.405688 24 8 0 0.135949 2.252596 -3.091627 25 8 0 0.143140 -2.191940 -3.186719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439684 0.000000 3 C 2.515961 2.674210 0.000000 4 C 1.586986 2.509600 1.441009 0.000000 5 H 1.124563 2.119414 3.157804 2.156822 0.000000 6 H 1.120664 2.131246 3.311289 2.222531 1.820542 7 H 2.152409 3.222104 2.121918 1.124725 2.130735 8 H 2.227621 3.247072 2.131230 1.121557 2.910306 9 C 2.490819 1.439172 2.513900 2.971777 2.862150 10 H 3.430809 2.127726 3.241542 3.921350 3.903679 11 H 2.914661 2.124549 3.234196 3.504942 2.843709 12 C 2.928251 2.515351 1.438375 2.483706 3.331823 13 H 3.946503 3.319468 2.134903 3.440668 4.428891 14 H 3.314652 3.142730 2.115671 2.838768 3.349642 15 H 3.420109 3.547229 1.095969 2.198276 4.166945 16 H 2.194208 1.096414 3.524491 3.367819 2.933471 17 C 3.506506 2.725760 3.327734 3.754922 4.565032 18 H 3.866467 2.734300 3.886110 4.378415 4.800664 19 C 3.797474 3.297913 2.696483 3.454983 4.848413 20 H 4.381606 3.793540 2.717974 3.842895 5.326849 21 C 4.001174 4.001260 3.078039 3.416700 5.079753 22 C 3.520071 3.193145 3.975065 3.903471 4.610835 23 O 3.853993 3.945374 3.849085 3.724197 4.950554 24 O 4.728509 4.964300 3.482170 3.800041 5.723424 25 O 3.911611 3.646316 4.950002 4.627804 4.888336 6 7 8 9 10 6 H 0.000000 7 H 2.836729 0.000000 8 H 2.329532 1.817396 0.000000 9 C 3.440951 3.494043 3.928594 0.000000 10 H 4.237157 4.551948 4.774385 1.119382 0.000000 11 H 3.928566 3.706443 4.567614 1.124316 1.813839 12 C 3.940790 2.893164 3.429944 1.592951 2.232390 13 H 4.892016 3.907748 4.247919 2.226069 2.337378 14 H 4.411825 2.799808 3.884466 2.158426 2.921331 15 H 4.020403 2.894089 2.408465 3.398026 3.904118 16 H 2.397989 4.189242 3.874347 2.210840 2.424874 17 C 3.612956 4.845408 3.883054 3.205050 3.025155 18 H 4.080574 5.393133 4.706856 3.006013 2.504499 19 C 4.057168 4.518642 3.493001 3.466335 3.420315 20 H 4.847684 4.781124 4.040324 3.535442 3.370713 21 C 3.963977 4.466789 2.971388 4.498960 4.700928 22 C 3.154154 5.000069 3.686729 4.157249 4.220308 23 O 3.442971 4.792041 3.151967 4.835186 5.067454 24 O 4.692635 4.691182 3.150080 5.379034 5.674515 25 O 3.280980 5.647185 4.386201 4.813631 4.882292 11 12 13 14 15 11 H 0.000000 12 C 2.157002 0.000000 13 H 2.824798 1.118272 0.000000 14 H 2.133139 1.124966 1.817385 0.000000 15 H 4.216978 2.214869 2.440636 2.940075 0.000000 16 H 2.919736 3.419258 4.033692 4.160444 4.226172 17 C 4.301094 3.591291 3.710418 4.678350 3.388389 18 H 4.018040 3.749423 3.775221 4.789345 4.107947 19 C 4.579912 3.213542 3.159873 4.316045 2.366223 20 H 4.590328 2.969090 2.562312 4.036157 2.230484 21 C 5.560339 4.096349 4.249978 5.084845 2.534326 22 C 5.168938 4.587481 4.936759 5.590829 4.030316 23 O 5.857541 4.831653 5.180127 5.796016 3.619770 24 O 6.382645 4.679706 4.798443 5.548349 2.677867 25 O 5.705661 5.500185 5.947417 6.431463 5.135365 16 17 18 19 20 16 H 0.000000 17 C 2.348038 0.000000 18 H 2.165919 1.089986 0.000000 19 C 3.331033 1.358279 2.217792 0.000000 20 H 3.990920 2.214726 2.741419 1.090114 0.000000 21 C 4.051425 2.306211 3.377684 1.491813 2.274403 22 C 2.652224 1.492882 2.272694 2.305458 3.376591 23 O 3.723187 2.354506 3.384396 2.353407 3.385069 24 O 5.154650 3.509673 4.565308 2.504647 2.941840 25 O 2.872173 2.506027 2.939978 3.508871 4.563967 21 22 23 24 25 21 C 0.000000 22 C 2.274785 0.000000 23 O 1.410180 1.410195 0.000000 24 O 1.218414 3.405841 2.241219 0.000000 25 O 3.404977 1.218077 2.239921 4.445559 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423073 0.864929 1.425816 2 6 0 1.459913 1.353513 0.072074 3 6 0 1.407099 -1.318182 0.175286 4 6 0 1.319215 -0.717649 1.482245 5 1 0 2.384561 1.095398 1.961603 6 1 0 0.577336 1.309458 2.011488 7 1 0 2.191738 -1.020358 2.124177 8 1 0 0.377587 -1.011491 2.015988 9 6 0 2.358251 0.755694 -0.880195 10 1 0 2.105142 1.044196 -1.931727 11 1 0 3.422971 1.059913 -0.685496 12 6 0 2.389557 -0.832105 -0.756071 13 1 0 2.277238 -1.281488 -1.773899 14 1 0 3.429242 -1.052242 -0.387097 15 1 0 0.699321 -2.106697 -0.104794 16 1 0 0.737953 2.117114 -0.240676 17 6 0 -0.823446 0.690766 -1.260893 18 1 0 -0.373818 1.400146 -1.955647 19 6 0 -0.779654 -0.666807 -1.261671 20 1 0 -0.277841 -1.339592 -1.957296 21 6 0 -1.649130 -1.155201 -0.152171 22 6 0 -1.717219 1.118551 -0.144262 23 8 0 -2.207752 -0.036296 0.499442 24 8 0 -1.945624 -2.252046 0.287776 25 8 0 -2.081298 2.191416 0.303085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1465885 0.7120138 0.5869632 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.5476017077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.008727 -0.002283 -0.004803 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.695332400198E-02 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393776 -0.000501078 0.000995503 2 6 0.000201723 -0.000998508 -0.000653680 3 6 0.001222078 0.001334580 0.000342301 4 6 -0.000356743 0.000250877 -0.000248292 5 1 0.000015801 -0.000181551 -0.000112573 6 1 0.000261898 0.000421094 0.000842302 7 1 -0.000022656 -0.000009711 0.000032412 8 1 -0.000146889 -0.000033932 0.000952866 9 6 0.000809116 0.000267674 -0.000463975 10 1 0.000071890 0.000031083 0.000092781 11 1 0.000252933 0.000265038 -0.000127450 12 6 0.000859888 -0.000394078 -0.000404208 13 1 -0.000080064 -0.000111729 -0.000231156 14 1 -0.000093224 -0.000205599 0.000146064 15 1 -0.000491785 -0.000394950 0.000214410 16 1 0.000003869 0.000025200 0.000211988 17 6 -0.000610698 0.001525430 -0.000534083 18 1 0.000006963 0.000104286 -0.000242426 19 6 -0.001885582 -0.001639988 0.000609505 20 1 0.000213294 0.000317168 -0.000427857 21 6 0.000895087 -0.000532784 -0.000173536 22 6 -0.000055307 0.000468343 0.000465460 23 8 -0.000101787 0.000349741 -0.000401226 24 8 -0.000419884 0.000189885 -0.000588032 25 8 -0.000156146 -0.000546488 -0.000297099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885582 RMS 0.000566346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001453750 RMS 0.000310650 Search for a saddle point. Step number 131 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 130 131 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00127 0.00016 0.00307 0.00319 0.00513 Eigenvalues --- 0.00804 0.01063 0.01458 0.01637 0.01967 Eigenvalues --- 0.02107 0.02356 0.02598 0.03092 0.03340 Eigenvalues --- 0.03669 0.03721 0.03838 0.03973 0.04313 Eigenvalues --- 0.04513 0.04633 0.04846 0.05190 0.05374 Eigenvalues --- 0.06038 0.06242 0.06381 0.06594 0.06929 Eigenvalues --- 0.07519 0.07594 0.08368 0.08874 0.09634 Eigenvalues --- 0.10661 0.12227 0.12946 0.14509 0.14798 Eigenvalues --- 0.16677 0.18172 0.19402 0.25411 0.27630 Eigenvalues --- 0.28740 0.31529 0.31688 0.31956 0.32324 Eigenvalues --- 0.33057 0.33667 0.34623 0.35079 0.35344 Eigenvalues --- 0.35547 0.35886 0.37758 0.37821 0.38926 Eigenvalues --- 0.39709 0.45275 0.46482 0.47650 0.47781 Eigenvalues --- 0.59312 0.69682 1.18455 1.19367 Eigenvectors required to have negative eigenvalues: R7 R11 D62 D61 D41 1 -0.35610 -0.33948 0.17820 0.17502 -0.16638 D51 D29 D30 D28 D63 1 0.16559 0.16093 0.16050 0.15305 0.14809 RFO step: Lambda0=9.412290985D-05 Lambda=-1.75942360D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03939219 RMS(Int)= 0.00065149 Iteration 2 RMS(Cart)= 0.00084714 RMS(Int)= 0.00018173 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00018173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72061 -0.00079 0.00000 0.00211 0.00226 2.72286 R2 2.99897 0.00044 0.00000 -0.00582 -0.00565 2.99332 R3 2.12512 -0.00001 0.00000 0.00100 0.00100 2.12611 R4 2.11775 -0.00090 0.00000 -0.00179 -0.00179 2.11596 R5 2.71964 -0.00059 0.00000 0.00274 0.00255 2.72219 R6 2.07192 -0.00011 0.00000 -0.00153 -0.00153 2.07039 R7 5.15094 0.00135 0.00000 -0.08359 -0.08366 5.06728 R8 2.72311 -0.00071 0.00000 0.00129 0.00126 2.72437 R9 2.71813 -0.00063 0.00000 0.00312 0.00316 2.72129 R10 2.07108 -0.00012 0.00000 -0.00061 -0.00061 2.07047 R11 5.09561 0.00145 0.00000 -0.05181 -0.05173 5.04388 R12 2.12542 -0.00001 0.00000 0.00068 0.00068 2.12610 R13 2.11943 -0.00093 0.00000 -0.00234 -0.00234 2.11709 R14 2.11533 -0.00005 0.00000 -0.00039 -0.00039 2.11494 R15 2.12465 -0.00002 0.00000 0.00119 0.00119 2.12584 R16 3.01024 -0.00043 0.00000 -0.00826 -0.00845 3.00179 R17 2.11323 -0.00005 0.00000 0.00123 0.00123 2.11446 R18 2.12588 -0.00001 0.00000 0.00018 0.00018 2.12606 R19 2.05978 -0.00023 0.00000 -0.00063 -0.00063 2.05914 R20 2.56678 -0.00082 0.00000 0.00138 0.00140 2.56817 R21 2.82114 0.00003 0.00000 -0.00125 -0.00128 2.81986 R22 2.06002 -0.00018 0.00000 -0.00084 -0.00084 2.05918 R23 2.81912 0.00096 0.00000 0.00103 0.00105 2.82017 R24 2.66485 -0.00028 0.00000 -0.00030 -0.00027 2.66458 R25 2.30247 0.00032 0.00000 0.00054 0.00054 2.30301 R26 2.66488 0.00007 0.00000 0.00014 0.00014 2.66502 R27 2.30183 0.00058 0.00000 0.00098 0.00098 2.30281 A1 1.95361 -0.00001 0.00000 0.00477 0.00448 1.95810 A2 1.93539 0.00001 0.00000 -0.00455 -0.00452 1.93087 A3 1.95639 0.00014 0.00000 0.00034 0.00043 1.95682 A4 1.81665 0.00022 0.00000 0.00190 0.00205 1.81870 A5 1.90455 -0.00022 0.00000 0.00186 0.00190 1.90645 A6 1.89120 -0.00015 0.00000 -0.00446 -0.00451 1.88670 A7 2.09114 -0.00072 0.00000 -0.01445 -0.01455 2.07659 A8 2.08028 0.00052 0.00000 0.00864 0.00842 2.08870 A9 1.93465 0.00036 0.00000 -0.00100 -0.00116 1.93349 A10 2.10782 0.00022 0.00000 0.00959 0.00900 2.11682 A11 1.66927 0.00004 0.00000 0.00610 0.00595 1.67523 A12 1.02189 0.00008 0.00000 0.04014 0.04023 1.06211 A13 2.08070 -0.00064 0.00000 -0.00261 -0.00277 2.07793 A14 2.08545 0.00043 0.00000 0.00309 0.00317 2.08862 A15 1.91049 0.00022 0.00000 0.00232 0.00204 1.91253 A16 2.11620 0.00021 0.00000 -0.00011 -0.00008 2.11612 A17 1.69837 0.00013 0.00000 -0.00539 -0.00525 1.69312 A18 1.06317 -0.00012 0.00000 0.01277 0.01289 1.07605 A19 1.95989 0.00022 0.00000 0.00346 0.00298 1.96286 A20 1.81102 0.00009 0.00000 0.00388 0.00401 1.81503 A21 1.91042 -0.00007 0.00000 0.00001 0.00020 1.91062 A22 1.93711 -0.00015 0.00000 -0.00404 -0.00391 1.93320 A23 1.95373 -0.00012 0.00000 -0.00225 -0.00214 1.95159 A24 1.88513 0.00005 0.00000 -0.00075 -0.00084 1.88429 A25 1.95343 -0.00009 0.00000 0.00250 0.00266 1.95609 A26 1.94350 -0.00005 0.00000 -0.00868 -0.00843 1.93508 A27 1.95493 0.00040 0.00000 0.00500 0.00423 1.95916 A28 1.88291 0.00013 0.00000 0.00136 0.00124 1.88414 A29 1.91191 -0.00029 0.00000 -0.00213 -0.00194 1.90997 A30 1.81069 -0.00011 0.00000 0.00174 0.00206 1.81275 A31 1.95398 0.00012 0.00000 0.00579 0.00525 1.95923 A32 1.96594 -0.00007 0.00000 -0.00730 -0.00707 1.95887 A33 1.93131 0.00013 0.00000 0.00111 0.00114 1.93245 A34 1.90462 -0.00017 0.00000 0.00176 0.00182 1.90644 A35 1.81190 -0.00007 0.00000 0.00179 0.00208 1.81398 A36 1.88885 0.00007 0.00000 -0.00262 -0.00271 1.88613 A37 1.37750 -0.00016 0.00000 0.00115 0.00151 1.37901 A38 1.78881 0.00014 0.00000 0.02489 0.02447 1.81328 A39 1.63691 0.00022 0.00000 -0.01222 -0.01225 1.62466 A40 2.26115 -0.00002 0.00000 -0.00074 -0.00093 2.26022 A41 2.13794 -0.00016 0.00000 -0.00079 -0.00081 2.13713 A42 1.88192 0.00017 0.00000 0.00046 0.00055 1.88247 A43 1.84137 -0.00002 0.00000 -0.01364 -0.01420 1.82716 A44 1.38743 -0.00019 0.00000 -0.00396 -0.00381 1.38362 A45 1.56804 0.00043 0.00000 0.03845 0.03897 1.60701 A46 2.25500 0.00026 0.00000 0.00386 0.00391 2.25891 A47 1.88388 -0.00023 0.00000 -0.00146 -0.00154 1.88234 A48 2.14222 -0.00004 0.00000 -0.00370 -0.00386 2.13836 A49 1.89102 0.00016 0.00000 0.00106 0.00107 1.89209 A50 2.35335 0.00021 0.00000 0.00049 0.00046 2.35381 A51 2.03872 -0.00037 0.00000 -0.00142 -0.00145 2.03727 A52 1.89126 0.00024 0.00000 0.00081 0.00076 1.89202 A53 2.35468 -0.00020 0.00000 -0.00053 -0.00051 2.35417 A54 2.03721 -0.00003 0.00000 -0.00024 -0.00022 2.03699 A55 1.87660 -0.00034 0.00000 -0.00082 -0.00080 1.87580 D1 -0.84271 -0.00027 0.00000 0.01063 0.01071 -0.83200 D2 2.20430 -0.00006 0.00000 0.05634 0.05630 2.26061 D3 1.07444 -0.00039 0.00000 0.00900 0.00876 1.08319 D4 1.17759 0.00001 0.00000 0.01307 0.01316 1.19075 D5 -2.05858 0.00022 0.00000 0.05878 0.05876 -1.99982 D6 3.09474 -0.00011 0.00000 0.01145 0.01121 3.10595 D7 -2.98942 -0.00008 0.00000 0.00438 0.00453 -2.98489 D8 0.05760 0.00013 0.00000 0.05009 0.05012 0.10772 D9 -1.07227 -0.00020 0.00000 0.00275 0.00258 -1.06969 D10 0.09184 0.00012 0.00000 -0.03605 -0.03608 0.05576 D11 2.18507 0.00011 0.00000 -0.03672 -0.03675 2.14831 D12 -2.08929 0.00018 0.00000 -0.03562 -0.03560 -2.12489 D13 -1.99950 -0.00003 0.00000 -0.03424 -0.03426 -2.03376 D14 0.09372 -0.00004 0.00000 -0.03491 -0.03493 0.05879 D15 2.10255 0.00003 0.00000 -0.03381 -0.03378 2.06877 D16 2.26764 0.00013 0.00000 -0.03091 -0.03097 2.23667 D17 -1.92233 0.00012 0.00000 -0.03158 -0.03164 -1.95396 D18 0.08650 0.00019 0.00000 -0.03048 -0.03048 0.05602 D19 2.88899 0.00023 0.00000 0.04608 0.04589 2.93488 D20 -1.28500 0.00030 0.00000 0.04346 0.04341 -1.24159 D21 0.73385 0.00038 0.00000 0.04325 0.04325 0.77710 D22 -0.15651 0.00000 0.00000 -0.00028 -0.00041 -0.15691 D23 1.95269 0.00008 0.00000 -0.00290 -0.00289 1.94980 D24 -2.31165 0.00016 0.00000 -0.00312 -0.00305 -2.31469 D25 0.83029 0.00006 0.00000 0.04904 0.04920 0.87948 D26 2.93948 0.00013 0.00000 0.04642 0.04672 2.98620 D27 -1.32485 0.00021 0.00000 0.04620 0.04656 -1.27830 D28 2.94318 0.00037 0.00000 0.05544 0.05542 2.99861 D29 -1.09885 0.00032 0.00000 0.05298 0.05314 -1.04571 D30 0.80710 0.00057 0.00000 0.05397 0.05397 0.86107 D31 -1.15999 -0.00029 0.00000 0.04187 0.04160 -1.11839 D32 1.08117 -0.00034 0.00000 0.03941 0.03931 1.12048 D33 2.98711 -0.00009 0.00000 0.04040 0.04014 3.02725 D34 0.98383 -0.00007 0.00000 0.03824 0.03829 1.02211 D35 -3.05820 -0.00012 0.00000 0.03579 0.03600 -3.02220 D36 -1.15226 0.00013 0.00000 0.03678 0.03683 -1.11543 D37 0.75181 0.00018 0.00000 0.01532 0.01525 0.76706 D38 -1.26646 0.00003 0.00000 0.01092 0.01091 -1.25556 D39 2.90894 0.00015 0.00000 0.01624 0.01614 2.92508 D40 -2.34643 0.00021 0.00000 0.00581 0.00578 -2.34066 D41 1.91847 0.00006 0.00000 0.00141 0.00143 1.91991 D42 -0.18931 0.00018 0.00000 0.00673 0.00667 -0.18264 D43 -1.17894 0.00023 0.00000 0.02212 0.02214 -1.15680 D44 3.08597 0.00008 0.00000 0.01771 0.01780 3.10377 D45 0.97819 0.00020 0.00000 0.02304 0.02303 1.00122 D46 -0.85957 -0.00019 0.00000 0.03884 0.03874 -0.82083 D47 -3.01381 0.00000 0.00000 0.03760 0.03770 -2.97611 D48 1.15250 -0.00012 0.00000 0.04526 0.04525 1.19775 D49 2.23789 -0.00021 0.00000 0.04860 0.04845 2.28634 D50 0.08365 -0.00002 0.00000 0.04737 0.04741 0.13106 D51 -2.03322 -0.00015 0.00000 0.05502 0.05496 -1.97826 D52 1.18542 -0.00010 0.00000 0.03680 0.03643 1.22185 D53 -0.96882 0.00009 0.00000 0.03557 0.03539 -0.93343 D54 -3.08569 -0.00004 0.00000 0.04322 0.04294 -3.04275 D55 0.97737 -0.00029 0.00000 0.04381 0.04333 1.02070 D56 -3.07180 -0.00006 0.00000 0.04725 0.04702 -3.02478 D57 -0.91796 -0.00017 0.00000 0.03535 0.03517 -0.88279 D58 -1.19659 0.00028 0.00000 0.04864 0.04837 -1.14822 D59 1.03743 0.00052 0.00000 0.05208 0.05206 1.08949 D60 -3.09191 0.00040 0.00000 0.04018 0.04021 -3.05171 D61 2.96057 0.00009 0.00000 0.04815 0.04796 3.00853 D62 -1.08859 0.00032 0.00000 0.05159 0.05165 -1.03694 D63 1.06525 0.00021 0.00000 0.03968 0.03980 1.10505 D64 0.11169 -0.00002 0.00000 -0.06479 -0.06494 0.04675 D65 2.30010 -0.00015 0.00000 -0.06880 -0.06899 2.23111 D66 -1.97209 -0.00019 0.00000 -0.07014 -0.07026 -2.04235 D67 -2.06663 0.00003 0.00000 -0.07002 -0.06997 -2.13659 D68 0.12178 -0.00011 0.00000 -0.07402 -0.07402 0.04776 D69 2.13278 -0.00014 0.00000 -0.07536 -0.07529 2.05749 D70 2.20980 0.00006 0.00000 -0.07152 -0.07158 2.13822 D71 -1.88498 -0.00007 0.00000 -0.07553 -0.07563 -1.96060 D72 0.12602 -0.00011 0.00000 -0.07687 -0.07690 0.04912 D73 0.06170 -0.00007 0.00000 -0.04478 -0.04520 0.01650 D74 -1.49114 0.00013 0.00000 -0.02952 -0.02962 -1.52076 D75 1.71939 0.00032 0.00000 -0.00789 -0.00804 1.71135 D76 1.56022 -0.00016 0.00000 -0.02319 -0.02352 1.53671 D77 0.00738 0.00004 0.00000 -0.00793 -0.00794 -0.00055 D78 -3.06527 0.00023 0.00000 0.01371 0.01365 -3.05162 D79 -1.65190 -0.00040 0.00000 -0.04053 -0.04080 -1.69270 D80 3.07844 -0.00021 0.00000 -0.02527 -0.02522 3.05323 D81 0.00579 -0.00001 0.00000 -0.00364 -0.00363 0.00215 D82 -1.83409 -0.00027 0.00000 -0.01795 -0.01756 -1.85164 D83 1.29854 0.00001 0.00000 -0.01175 -0.01142 1.28712 D84 3.06547 -0.00023 0.00000 -0.01158 -0.01160 3.05386 D85 -0.08509 0.00004 0.00000 -0.00538 -0.00546 -0.09055 D86 -0.01166 -0.00002 0.00000 0.00427 0.00421 -0.00745 D87 3.12097 0.00025 0.00000 0.01048 0.01035 3.13132 D88 1.85655 0.00014 0.00000 0.00026 0.00003 1.85657 D89 -1.26927 -0.00026 0.00000 -0.01081 -0.01100 -1.28026 D90 0.00191 0.00004 0.00000 0.00185 0.00191 0.00382 D91 -3.12390 -0.00036 0.00000 -0.00922 -0.00911 -3.13301 D92 -3.07618 0.00020 0.00000 0.02142 0.02131 -3.05486 D93 0.08119 -0.00019 0.00000 0.01035 0.01029 0.09148 D94 -0.00919 -0.00005 0.00000 0.00087 0.00077 -0.00843 D95 3.11986 0.00027 0.00000 0.00969 0.00953 3.12939 D96 0.01266 0.00004 0.00000 -0.00305 -0.00294 0.00972 D97 -3.12182 -0.00018 0.00000 -0.00796 -0.00781 -3.12963 Item Value Threshold Converged? Maximum Force 0.001454 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.139621 0.001800 NO RMS Displacement 0.039334 0.001200 NO Predicted change in Energy=-4.541600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.724402 -0.800961 -0.631810 2 6 0 1.550572 -1.314817 0.027132 3 6 0 1.584870 1.364134 -0.043237 4 6 0 2.721816 0.781055 -0.710916 5 1 0 3.650000 -1.046324 -0.041138 6 1 0 2.847606 -1.221559 -1.662192 7 1 0 3.679741 1.080441 -0.202427 8 1 0 2.784764 1.101466 -1.782588 9 6 0 1.140130 -0.730163 1.278060 10 1 0 0.114661 -1.060989 1.580587 11 1 0 1.851955 -1.008813 2.103389 12 6 0 1.195768 0.857040 1.247184 13 1 0 0.210521 1.266970 1.583690 14 1 0 1.965723 1.116311 2.025458 15 1 0 1.014993 2.159120 -0.536874 16 1 0 0.962995 -2.106416 -0.450854 17 6 0 -0.666829 -0.657131 -1.329692 18 1 0 -1.074248 -1.339333 -0.584071 19 6 0 -0.651321 0.701750 -1.341247 20 1 0 -1.043779 1.404573 -0.606813 21 6 0 -0.086143 1.141662 -2.650527 22 6 0 -0.109369 -1.132188 -2.629780 23 8 0 0.224912 -0.005434 -3.409225 24 8 0 0.151258 2.220392 -3.165512 25 8 0 0.105765 -2.224449 -3.125422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440878 0.000000 3 C 2.516463 2.680094 0.000000 4 C 1.583995 2.511814 1.441673 0.000000 5 H 1.125091 2.117628 3.174125 2.156256 0.000000 6 H 1.119718 2.131856 3.301716 2.220633 1.817240 7 H 2.153304 3.212992 2.119978 1.125083 2.133079 8 H 2.224222 3.261402 2.129338 1.120316 2.897289 9 C 2.482445 1.440522 2.515889 2.956608 2.853014 10 H 3.431190 2.130609 3.267957 3.929551 3.889580 11 H 2.878485 2.120215 3.210951 3.446824 2.798815 12 C 2.935354 2.516222 1.440045 2.483697 3.362413 13 H 3.937559 3.299126 2.131940 3.436267 4.452124 14 H 3.363420 3.174278 2.118009 2.858638 3.432870 15 H 3.419528 3.559942 1.095647 2.200591 4.178982 16 H 2.199889 1.095603 3.549309 3.390955 2.917475 17 C 3.465281 2.681490 3.287952 3.732852 4.521821 18 H 3.836908 2.695152 3.830423 4.349969 4.764362 19 C 3.762571 3.284408 2.669107 3.432442 4.821557 20 H 4.366257 3.811513 2.688690 3.818288 5.325265 21 C 3.968395 3.985345 3.104793 3.431729 5.055191 22 C 3.483081 3.138143 3.973950 3.918948 4.565227 23 O 3.820255 3.909016 3.880087 3.759517 4.915149 24 O 4.708427 4.964751 3.540766 3.834645 5.716147 25 O 3.886088 3.585177 4.956364 4.659036 4.843799 6 7 8 9 10 6 H 0.000000 7 H 2.850012 0.000000 8 H 2.326992 1.816132 0.000000 9 C 3.435408 3.452499 3.927754 0.000000 10 H 4.243865 4.524893 4.807974 1.119177 0.000000 11 H 3.900792 3.608680 4.519317 1.124947 1.815002 12 C 3.938732 2.884683 3.429893 1.588477 2.226833 13 H 4.866492 3.906468 4.240984 2.223988 2.329933 14 H 4.454449 2.811159 3.895159 2.156309 2.892226 15 H 4.006720 2.894181 2.408844 3.414323 3.957694 16 H 2.408749 4.195054 3.922100 2.216888 2.437077 17 C 3.574968 4.814827 3.900164 3.173454 3.040322 18 H 4.069048 5.348024 4.720796 2.956703 2.485302 19 C 4.005573 4.494264 3.487296 3.481443 3.497298 20 H 4.811786 4.751866 4.016474 3.588775 3.493666 21 C 3.894676 4.492084 2.999507 4.521202 4.774340 22 C 3.112542 5.014492 3.752726 4.122389 4.216925 23 O 3.377812 4.837201 3.228624 4.830476 5.101429 24 O 4.623559 4.746530 3.178023 5.424847 5.770117 25 O 3.265658 5.677984 4.476823 4.763765 4.847705 11 12 13 14 15 11 H 0.000000 12 C 2.155243 0.000000 13 H 2.853695 1.118924 0.000000 14 H 2.129593 1.125060 1.816202 0.000000 15 H 4.208003 2.216067 2.437190 2.925215 0.000000 16 H 2.918756 3.423388 4.010650 4.186114 4.266720 17 C 4.272470 3.521686 3.599958 4.618707 3.374664 18 H 3.986771 3.651098 3.625276 4.699068 4.075085 19 C 4.588892 3.183682 3.101209 4.284329 2.355322 20 H 4.642725 2.958491 2.527945 4.008621 2.193803 21 C 5.566010 4.112962 4.246445 5.106430 2.591380 22 C 5.124929 4.548765 4.859178 5.570726 4.059206 23 O 5.834633 4.834104 5.152515 5.815884 3.682380 24 O 6.409480 4.735146 4.844320 5.608693 2.767585 25 O 5.645123 5.459246 5.863166 6.414957 5.171359 16 17 18 19 20 16 H 0.000000 17 C 2.351406 0.000000 18 H 2.180945 1.089651 0.000000 19 C 3.359258 1.359019 2.217702 0.000000 20 H 4.047037 2.217041 2.744169 1.089669 0.000000 21 C 4.060697 2.305961 3.376673 1.492367 2.272214 22 C 2.616640 1.492203 2.271304 2.305940 3.376489 23 O 3.702817 2.354649 3.383577 2.354660 3.383964 24 O 5.171996 3.509934 4.564793 2.505663 2.939492 25 O 2.811066 2.505601 2.938422 3.509857 4.564499 21 22 23 24 25 21 C 0.000000 22 C 2.274063 0.000000 23 O 1.410038 1.410267 0.000000 24 O 1.218699 3.405103 2.240339 0.000000 25 O 3.404857 1.218597 2.240261 4.445254 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393011 0.809815 1.449037 2 6 0 1.435761 1.342714 0.111009 3 6 0 1.413753 -1.337168 0.136551 4 6 0 1.336174 -0.773114 1.461031 5 1 0 2.339966 1.056272 2.004342 6 1 0 0.529899 1.214322 2.036558 7 1 0 2.229955 -1.072791 2.075165 8 1 0 0.415607 -1.109629 2.003637 9 6 0 2.364719 0.779716 -0.835128 10 1 0 2.160429 1.123210 -1.880515 11 1 0 3.421908 1.064610 -0.576878 12 6 0 2.377481 -0.808166 -0.793565 13 1 0 2.228685 -1.205155 -1.829060 14 1 0 3.424481 -1.062275 -0.469558 15 1 0 0.721186 -2.134635 -0.154721 16 1 0 0.734299 2.131983 -0.181141 17 6 0 -0.780421 0.683265 -1.246951 18 1 0 -0.310872 1.379549 -1.941250 19 6 0 -0.770998 -0.675721 -1.246736 20 1 0 -0.291707 -1.364553 -1.941839 21 6 0 -1.671394 -1.139250 -0.150566 22 6 0 -1.684659 1.134773 -0.149151 23 8 0 -2.213677 -0.005903 0.489480 24 8 0 -2.010244 -2.227266 0.281440 25 8 0 -2.036628 2.217908 0.284339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1498763 0.7150869 0.5876343 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.8791759760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.006742 0.001774 0.004442 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.698870881030E-02 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018001 0.000026099 0.000141771 2 6 0.000081902 -0.000094178 -0.000070872 3 6 0.000382519 0.000071232 0.000077789 4 6 -0.000044129 0.000125854 -0.000037112 5 1 0.000018440 -0.000044860 -0.000034004 6 1 0.000056683 0.000081837 0.000072993 7 1 -0.000007745 0.000007285 0.000019459 8 1 0.000033530 0.000006653 0.000086151 9 6 0.000016574 -0.000021536 -0.000101498 10 1 0.000016921 -0.000013076 0.000037025 11 1 0.000023847 -0.000002296 -0.000019629 12 6 0.000061241 -0.000068432 -0.000086093 13 1 0.000009045 0.000020907 0.000003698 14 1 -0.000002369 -0.000010822 0.000009945 15 1 -0.000185159 -0.000135440 -0.000026619 16 1 -0.000066397 -0.000013861 0.000134655 17 6 -0.000070630 0.000223562 -0.000054204 18 1 -0.000027273 0.000014698 -0.000017924 19 6 -0.000442905 -0.000208878 -0.000071701 20 1 0.000072392 0.000072445 -0.000035965 21 6 0.000237273 -0.000039092 0.000054004 22 6 0.000006396 0.000069397 0.000010409 23 8 -0.000011709 0.000022051 -0.000022439 24 8 -0.000096659 -0.000010608 -0.000042633 25 8 -0.000043787 -0.000078941 -0.000027207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442905 RMS 0.000100369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229463 RMS 0.000044790 Search for a saddle point. Step number 132 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00159 0.00020 0.00292 0.00300 0.00444 Eigenvalues --- 0.00896 0.01059 0.01454 0.01619 0.01962 Eigenvalues --- 0.02108 0.02345 0.02595 0.03092 0.03340 Eigenvalues --- 0.03669 0.03721 0.03839 0.03972 0.04309 Eigenvalues --- 0.04512 0.04631 0.04842 0.05185 0.05379 Eigenvalues --- 0.06040 0.06237 0.06381 0.06595 0.06930 Eigenvalues --- 0.07519 0.07594 0.08379 0.08879 0.09635 Eigenvalues --- 0.10666 0.12232 0.12955 0.14536 0.14763 Eigenvalues --- 0.16677 0.18173 0.19380 0.25398 0.27626 Eigenvalues --- 0.28752 0.31530 0.31688 0.31957 0.32317 Eigenvalues --- 0.33057 0.33670 0.34621 0.35081 0.35345 Eigenvalues --- 0.35546 0.35886 0.37758 0.37823 0.38929 Eigenvalues --- 0.39707 0.45273 0.46521 0.47656 0.47827 Eigenvalues --- 0.59338 0.69705 1.18449 1.19365 Eigenvectors required to have negative eigenvalues: R7 R11 D62 D61 D63 1 -0.35829 -0.31986 0.22166 0.20667 0.19092 D41 D40 D42 D51 D59 1 -0.18831 -0.16464 -0.15787 0.15479 0.14071 RFO step: Lambda0=8.411259112D-06 Lambda=-1.02892220D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01977968 RMS(Int)= 0.00016764 Iteration 2 RMS(Cart)= 0.00021027 RMS(Int)= 0.00004592 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72286 0.00004 0.00000 0.00166 0.00169 2.72456 R2 2.99332 0.00004 0.00000 -0.00267 -0.00265 2.99067 R3 2.12611 0.00001 0.00000 0.00034 0.00034 2.12645 R4 2.11596 -0.00009 0.00000 0.00021 0.00021 2.11618 R5 2.72219 -0.00013 0.00000 0.00124 0.00120 2.72339 R6 2.07039 -0.00001 0.00000 -0.00028 -0.00028 2.07011 R7 5.06728 0.00023 0.00000 -0.03609 -0.03610 5.03118 R8 2.72437 -0.00013 0.00000 0.00049 0.00048 2.72484 R9 2.72129 -0.00006 0.00000 0.00191 0.00193 2.72322 R10 2.07047 0.00001 0.00000 -0.00007 -0.00007 2.07040 R11 5.04388 0.00021 0.00000 -0.01971 -0.01970 5.02418 R12 2.12610 0.00000 0.00000 0.00025 0.00025 2.12635 R13 2.11709 -0.00008 0.00000 -0.00038 -0.00038 2.11671 R14 2.11494 0.00000 0.00000 -0.00014 -0.00014 2.11480 R15 2.12584 0.00000 0.00000 0.00058 0.00058 2.12642 R16 3.00179 -0.00003 0.00000 -0.00456 -0.00459 2.99720 R17 2.11446 0.00000 0.00000 0.00049 0.00049 2.11495 R18 2.12606 0.00000 0.00000 0.00033 0.00033 2.12638 R19 2.05914 -0.00001 0.00000 -0.00014 -0.00014 2.05900 R20 2.56817 -0.00013 0.00000 0.00148 0.00147 2.56964 R21 2.81986 0.00001 0.00000 -0.00037 -0.00038 2.81948 R22 2.05918 0.00000 0.00000 -0.00012 -0.00012 2.05905 R23 2.82017 0.00005 0.00000 -0.00078 -0.00077 2.81939 R24 2.66458 -0.00002 0.00000 0.00004 0.00006 2.66464 R25 2.30301 -0.00001 0.00000 0.00023 0.00023 2.30324 R26 2.66502 -0.00001 0.00000 0.00003 0.00003 2.66505 R27 2.30281 0.00007 0.00000 0.00035 0.00035 2.30317 A1 1.95810 0.00002 0.00000 0.00246 0.00233 1.96043 A2 1.93087 -0.00002 0.00000 -0.00159 -0.00157 1.92931 A3 1.95682 0.00006 0.00000 -0.00086 -0.00083 1.95600 A4 1.81870 0.00004 0.00000 0.00103 0.00107 1.81977 A5 1.90645 -0.00008 0.00000 0.00099 0.00104 1.90748 A6 1.88670 -0.00003 0.00000 -0.00203 -0.00205 1.88464 A7 2.07659 -0.00008 0.00000 -0.00307 -0.00311 2.07348 A8 2.08870 0.00012 0.00000 0.00502 0.00508 2.09378 A9 1.93349 0.00005 0.00000 -0.00639 -0.00643 1.92706 A10 2.11682 -0.00004 0.00000 -0.00124 -0.00137 2.11545 A11 1.67523 0.00000 0.00000 0.00624 0.00623 1.68146 A12 1.06211 0.00000 0.00000 0.01454 0.01462 1.07673 A13 2.07793 -0.00004 0.00000 -0.00062 -0.00067 2.07726 A14 2.08862 0.00006 0.00000 0.00327 0.00329 2.09191 A15 1.91253 0.00009 0.00000 0.00138 0.00131 1.91385 A16 2.11612 -0.00002 0.00000 -0.00248 -0.00247 2.11366 A17 1.69312 -0.00002 0.00000 -0.00130 -0.00125 1.69186 A18 1.07605 -0.00007 0.00000 0.00470 0.00472 1.08078 A19 1.96286 -0.00003 0.00000 -0.00044 -0.00063 1.96224 A20 1.81503 0.00004 0.00000 0.00310 0.00315 1.81817 A21 1.91062 0.00000 0.00000 -0.00136 -0.00129 1.90933 A22 1.93320 -0.00002 0.00000 -0.00177 -0.00172 1.93148 A23 1.95159 0.00002 0.00000 0.00140 0.00145 1.95304 A24 1.88429 -0.00001 0.00000 -0.00088 -0.00091 1.88339 A25 1.95609 0.00000 0.00000 0.00139 0.00145 1.95754 A26 1.93508 -0.00001 0.00000 -0.00373 -0.00368 1.93140 A27 1.95916 0.00000 0.00000 0.00045 0.00024 1.95940 A28 1.88414 0.00000 0.00000 -0.00035 -0.00038 1.88376 A29 1.90997 -0.00001 0.00000 0.00008 0.00013 1.91010 A30 1.81275 0.00001 0.00000 0.00217 0.00225 1.81500 A31 1.95923 0.00003 0.00000 0.00215 0.00200 1.96123 A32 1.95887 0.00000 0.00000 -0.00265 -0.00260 1.95626 A33 1.93245 -0.00002 0.00000 -0.00081 -0.00079 1.93166 A34 1.90644 -0.00003 0.00000 0.00225 0.00228 1.90872 A35 1.81398 0.00002 0.00000 0.00121 0.00127 1.81525 A36 1.88613 0.00000 0.00000 -0.00197 -0.00199 1.88414 A37 1.37901 0.00000 0.00000 0.00695 0.00702 1.38603 A38 1.81328 0.00000 0.00000 0.01027 0.01017 1.82345 A39 1.62466 0.00002 0.00000 -0.01202 -0.01200 1.61266 A40 2.26022 -0.00001 0.00000 -0.00038 -0.00046 2.25976 A41 2.13713 -0.00002 0.00000 0.00022 0.00025 2.13738 A42 1.88247 0.00002 0.00000 -0.00044 -0.00041 1.88206 A43 1.82716 0.00000 0.00000 -0.00722 -0.00733 1.81983 A44 1.38362 -0.00001 0.00000 0.00211 0.00214 1.38576 A45 1.60701 -0.00001 0.00000 0.01057 0.01066 1.61767 A46 2.25891 0.00003 0.00000 0.00111 0.00114 2.26006 A47 1.88234 -0.00001 0.00000 -0.00008 -0.00010 1.88224 A48 2.13836 -0.00002 0.00000 -0.00151 -0.00154 2.13683 A49 1.89209 0.00002 0.00000 0.00036 0.00036 1.89245 A50 2.35381 0.00000 0.00000 -0.00031 -0.00032 2.35349 A51 2.03727 -0.00002 0.00000 -0.00002 -0.00003 2.03724 A52 1.89202 0.00001 0.00000 0.00040 0.00038 1.89240 A53 2.35417 -0.00004 0.00000 -0.00032 -0.00031 2.35386 A54 2.03699 0.00003 0.00000 -0.00008 -0.00007 2.03692 A55 1.87580 -0.00004 0.00000 -0.00022 -0.00021 1.87559 D1 -0.83200 -0.00005 0.00000 0.01361 0.01364 -0.81837 D2 2.26061 -0.00002 0.00000 0.03007 0.03009 2.29070 D3 1.08319 -0.00006 0.00000 0.01520 0.01518 1.09837 D4 1.19075 0.00000 0.00000 0.01540 0.01540 1.20616 D5 -1.99982 0.00003 0.00000 0.03185 0.03186 -1.96797 D6 3.10595 -0.00001 0.00000 0.01698 0.01694 3.12289 D7 -2.98489 0.00000 0.00000 0.01111 0.01114 -2.97375 D8 0.10772 0.00003 0.00000 0.02756 0.02759 0.13531 D9 -1.06969 -0.00002 0.00000 0.01270 0.01268 -1.05701 D10 0.05576 0.00000 0.00000 -0.02840 -0.02841 0.02735 D11 2.14831 -0.00001 0.00000 -0.02884 -0.02886 2.11946 D12 -2.12489 0.00000 0.00000 -0.02888 -0.02887 -2.15376 D13 -2.03376 -0.00001 0.00000 -0.02841 -0.02841 -2.06217 D14 0.05879 -0.00002 0.00000 -0.02885 -0.02885 0.02993 D15 2.06877 -0.00002 0.00000 -0.02889 -0.02887 2.03990 D16 2.23667 0.00003 0.00000 -0.02704 -0.02705 2.20962 D17 -1.95396 0.00002 0.00000 -0.02748 -0.02750 -1.98146 D18 0.05602 0.00002 0.00000 -0.02751 -0.02751 0.02851 D19 2.93488 0.00004 0.00000 0.02022 0.02017 2.95505 D20 -1.24159 0.00003 0.00000 0.01812 0.01811 -1.22349 D21 0.77710 0.00004 0.00000 0.01872 0.01871 0.79581 D22 -0.15691 0.00000 0.00000 0.00331 0.00332 -0.15360 D23 1.94980 -0.00001 0.00000 0.00121 0.00125 1.95106 D24 -2.31469 0.00001 0.00000 0.00181 0.00186 -2.31283 D25 0.87948 0.00001 0.00000 0.02500 0.02502 0.90450 D26 2.98620 0.00000 0.00000 0.02289 0.02295 3.00915 D27 -1.27830 0.00001 0.00000 0.02350 0.02356 -1.25474 D28 2.99861 0.00007 0.00000 0.01979 0.01977 3.01837 D29 -1.04571 0.00007 0.00000 0.01999 0.02005 -1.02566 D30 0.86107 0.00009 0.00000 0.01762 0.01762 0.87869 D31 -1.11839 0.00000 0.00000 0.01715 0.01705 -1.10134 D32 1.12048 -0.00001 0.00000 0.01735 0.01734 1.13781 D33 3.02725 0.00002 0.00000 0.01499 0.01490 3.04216 D34 1.02211 -0.00005 0.00000 0.00861 0.00862 1.03074 D35 -3.02220 -0.00005 0.00000 0.00881 0.00891 -3.01329 D36 -1.11543 -0.00003 0.00000 0.00644 0.00648 -1.10895 D37 0.76706 0.00004 0.00000 0.01471 0.01469 0.78175 D38 -1.25556 0.00002 0.00000 0.01226 0.01226 -1.24330 D39 2.92508 0.00003 0.00000 0.01365 0.01362 2.93870 D40 -2.34066 0.00005 0.00000 0.00914 0.00913 -2.33153 D41 1.91991 0.00003 0.00000 0.00668 0.00670 1.92660 D42 -0.18264 0.00004 0.00000 0.00808 0.00806 -0.17458 D43 -1.15680 0.00002 0.00000 0.01574 0.01574 -1.14106 D44 3.10377 0.00000 0.00000 0.01328 0.01331 3.11708 D45 1.00122 0.00001 0.00000 0.01468 0.01467 1.01589 D46 -0.82083 -0.00007 0.00000 0.01744 0.01745 -0.80338 D47 -2.97611 -0.00005 0.00000 0.01485 0.01490 -2.96122 D48 1.19775 -0.00004 0.00000 0.01975 0.01977 1.21752 D49 2.28634 -0.00008 0.00000 0.02322 0.02320 2.30954 D50 0.13106 -0.00007 0.00000 0.02063 0.02064 0.15170 D51 -1.97826 -0.00005 0.00000 0.02553 0.02551 -1.95275 D52 1.22185 0.00001 0.00000 0.01797 0.01791 1.23976 D53 -0.93343 0.00003 0.00000 0.01538 0.01535 -0.91808 D54 -3.04275 0.00004 0.00000 0.02028 0.02022 -3.02253 D55 1.02070 0.00000 0.00000 0.02050 0.02040 1.04110 D56 -3.02478 0.00004 0.00000 0.02229 0.02223 -3.00255 D57 -0.88279 0.00002 0.00000 0.01845 0.01841 -0.86438 D58 -1.14822 0.00002 0.00000 0.02133 0.02129 -1.12693 D59 1.08949 0.00006 0.00000 0.02312 0.02312 1.11261 D60 -3.05171 0.00004 0.00000 0.01928 0.01930 -3.03240 D61 3.00853 0.00002 0.00000 0.02436 0.02432 3.03285 D62 -1.03694 0.00005 0.00000 0.02615 0.02616 -1.01079 D63 1.10505 0.00003 0.00000 0.02231 0.02234 1.12738 D64 0.04675 -0.00002 0.00000 -0.03296 -0.03297 0.01378 D65 2.23111 -0.00001 0.00000 -0.03318 -0.03321 2.19790 D66 -2.04235 -0.00002 0.00000 -0.03384 -0.03385 -2.07620 D67 -2.13659 -0.00002 0.00000 -0.03514 -0.03512 -2.17171 D68 0.04776 -0.00001 0.00000 -0.03536 -0.03535 0.01241 D69 2.05749 -0.00002 0.00000 -0.03602 -0.03600 2.02149 D70 2.13822 -0.00002 0.00000 -0.03587 -0.03587 2.10235 D71 -1.96060 -0.00001 0.00000 -0.03609 -0.03611 -1.99671 D72 0.04912 -0.00002 0.00000 -0.03675 -0.03676 0.01236 D73 0.01650 0.00001 0.00000 -0.02017 -0.02024 -0.00373 D74 -1.52076 0.00002 0.00000 -0.01733 -0.01734 -1.53810 D75 1.71135 0.00000 0.00000 -0.01121 -0.01124 1.70012 D76 1.53671 0.00001 0.00000 -0.00277 -0.00283 1.53388 D77 -0.00055 0.00003 0.00000 0.00006 0.00006 -0.00049 D78 -3.05162 0.00000 0.00000 0.00618 0.00617 -3.04546 D79 -1.69270 -0.00002 0.00000 -0.01061 -0.01066 -1.70335 D80 3.05323 -0.00001 0.00000 -0.00778 -0.00776 3.04546 D81 0.00215 -0.00004 0.00000 -0.00166 -0.00166 0.00050 D82 -1.85164 0.00001 0.00000 -0.00477 -0.00470 -1.85635 D83 1.28712 0.00003 0.00000 -0.00299 -0.00292 1.28420 D84 3.05386 -0.00001 0.00000 -0.00535 -0.00535 3.04851 D85 -0.09055 0.00001 0.00000 -0.00356 -0.00358 -0.09413 D86 -0.00745 0.00002 0.00000 0.00185 0.00184 -0.00561 D87 3.13132 0.00004 0.00000 0.00364 0.00362 3.13493 D88 1.85657 0.00003 0.00000 -0.00306 -0.00313 1.85345 D89 -1.28026 -0.00004 0.00000 -0.00795 -0.00800 -1.28826 D90 0.00382 0.00004 0.00000 0.00094 0.00095 0.00477 D91 -3.13301 -0.00004 0.00000 -0.00395 -0.00392 -3.13693 D92 -3.05486 0.00001 0.00000 0.00638 0.00637 -3.04849 D93 0.09148 -0.00006 0.00000 0.00150 0.00150 0.09299 D94 -0.00843 -0.00002 0.00000 0.00024 0.00022 -0.00821 D95 3.12939 0.00004 0.00000 0.00411 0.00408 3.13347 D96 0.00972 0.00000 0.00000 -0.00123 -0.00121 0.00851 D97 -3.12963 -0.00001 0.00000 -0.00265 -0.00262 -3.13226 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.072553 0.001800 NO RMS Displacement 0.019774 0.001200 NO Predicted change in Energy=-1.084907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.711885 -0.794137 -0.651351 2 6 0 1.544196 -1.314140 0.015593 3 6 0 1.579297 1.365728 -0.037166 4 6 0 2.721417 0.787651 -0.700898 5 1 0 3.644068 -1.059258 -0.079531 6 1 0 2.817401 -1.197464 -1.690686 7 1 0 3.673706 1.074068 -0.174378 8 1 0 2.801359 1.126004 -1.765688 9 6 0 1.150003 -0.737368 1.276100 10 1 0 0.136598 -1.084093 1.600420 11 1 0 1.884287 -1.009474 2.084174 12 6 0 1.181341 0.848115 1.247504 13 1 0 0.186091 1.244801 1.571066 14 1 0 1.936192 1.119858 2.036495 15 1 0 1.013795 2.167955 -0.523994 16 1 0 0.957150 -2.112277 -0.451712 17 6 0 -0.661478 -0.644607 -1.316709 18 1 0 -1.077454 -1.314221 -0.564540 19 6 0 -0.640648 0.714683 -1.347349 20 1 0 -1.035674 1.430188 -0.626763 21 6 0 -0.071730 1.133697 -2.661389 22 6 0 -0.105865 -1.139388 -2.609984 23 8 0 0.235073 -0.024954 -3.404149 24 8 0 0.167546 2.204427 -3.192246 25 8 0 0.102209 -2.239454 -3.091643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441775 0.000000 3 C 2.514955 2.680617 0.000000 4 C 1.582593 2.513311 1.441926 0.000000 5 H 1.125270 2.117421 3.185221 2.156028 0.000000 6 H 1.119832 2.132148 3.291958 2.220265 1.816122 7 H 2.154714 3.205376 2.119066 1.125216 2.135640 8 H 2.221867 3.272265 2.130420 1.120112 2.885941 9 C 2.481485 1.441157 2.516342 2.950177 2.856871 10 H 3.433170 2.132119 3.280960 3.934562 3.889113 11 H 2.866075 2.118375 3.199170 3.418635 2.789431 12 C 2.940274 2.514879 1.441065 2.484302 3.385871 13 H 3.933960 3.288179 2.131210 3.434920 4.471103 14 H 3.389631 3.187798 2.118466 2.867100 3.484675 15 H 3.416683 3.563351 1.095611 2.202841 4.186979 16 H 2.203734 1.095455 3.557448 3.403574 2.909793 17 C 3.441604 2.662387 3.271047 3.724857 4.498919 18 H 3.825848 2.685071 3.810325 4.343717 4.753210 19 C 3.741715 3.278305 2.658684 3.424428 4.807601 20 H 4.358030 3.820954 2.681390 3.812359 5.328864 21 C 3.937678 3.971065 3.109064 3.430006 5.028141 22 C 3.448935 3.105945 3.966708 3.918113 4.524556 23 O 3.782081 3.882067 3.882978 3.761622 4.872794 24 O 4.682007 4.956381 3.556823 3.838793 5.694457 25 O 3.854137 3.548302 4.950652 4.662540 4.796920 6 7 8 9 10 6 H 0.000000 7 H 2.862220 0.000000 8 H 2.324733 1.815476 0.000000 9 C 3.434200 3.428450 3.930853 0.000000 10 H 4.246286 4.507627 4.828681 1.119103 0.000000 11 H 3.893021 3.555872 4.496968 1.125255 1.814939 12 C 3.936248 2.878314 3.432347 1.586051 2.224740 13 H 4.850513 3.903739 4.241186 2.223763 2.329605 14 H 4.476427 2.812297 3.899378 2.155361 2.878559 15 H 3.992520 2.897231 2.413058 3.420496 3.982265 16 H 2.415052 4.196354 3.951468 2.216507 2.437563 17 C 3.542331 4.801310 3.915084 3.164289 3.056095 18 H 4.056074 5.331948 4.737366 2.946571 2.492776 19 C 3.966395 4.485384 3.491648 3.492473 3.539640 20 H 4.783584 4.744442 4.014038 3.618890 3.557552 21 C 3.837142 4.496340 3.009481 4.527398 4.808847 22 C 3.064958 5.011658 3.781109 4.103714 4.217742 23 O 3.313481 4.843911 3.255009 4.821760 5.116365 24 O 4.566101 4.762184 3.183557 5.439255 5.812484 25 O 3.228110 5.678508 4.513299 4.736171 4.832339 11 12 13 14 15 11 H 0.000000 12 C 2.155177 0.000000 13 H 2.868606 1.119184 0.000000 14 H 2.130498 1.125234 1.815237 0.000000 15 H 4.201946 2.215458 2.434458 2.916407 0.000000 16 H 2.916587 3.420748 3.994513 4.194806 4.281218 17 C 4.263807 3.492762 3.553516 4.594040 3.368300 18 H 3.985030 3.614049 3.564541 4.666068 4.062083 19 C 4.596016 3.173438 3.079232 4.272549 2.350978 20 H 4.671969 2.960884 2.521414 4.002653 2.180639 21 C 5.562333 4.114752 4.241756 5.109018 2.610845 22 C 5.100265 4.526287 4.821905 5.555534 4.067372 23 O 5.814712 4.826547 5.134924 5.814208 3.702777 24 O 6.412251 4.751709 4.859050 5.625312 2.799471 25 O 5.610502 5.433765 5.821333 6.398927 5.181608 16 17 18 19 20 16 H 0.000000 17 C 2.349943 0.000000 18 H 2.188433 1.089576 0.000000 19 C 3.368505 1.359795 2.218116 0.000000 20 H 4.068298 2.218292 2.745432 1.089604 0.000000 21 C 4.059263 2.306151 3.376471 1.491959 2.270859 22 C 2.595121 1.492004 2.271210 2.306040 3.376453 23 O 3.687167 2.354821 3.383536 2.354650 3.383211 24 O 5.173774 3.510258 4.564619 2.505226 2.937497 25 O 2.777829 2.505423 2.938352 3.510174 4.564722 21 22 23 24 25 21 C 0.000000 22 C 2.273922 0.000000 23 O 1.410069 1.410284 0.000000 24 O 1.218821 3.405126 2.240447 0.000000 25 O 3.404926 1.218784 2.240384 4.445500 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362867 0.785522 1.458316 2 6 0 1.421017 1.337123 0.127501 3 6 0 1.414028 -1.343476 0.120501 4 6 0 1.337263 -0.796853 1.452590 5 1 0 2.293710 1.045687 2.034578 6 1 0 0.481690 1.167695 2.034072 7 1 0 2.241855 -1.089229 2.054539 8 1 0 0.428436 -1.156177 1.999921 9 6 0 2.369404 0.790454 -0.809861 10 1 0 2.194167 1.159915 -1.851582 11 1 0 3.420561 1.065270 -0.517039 12 6 0 2.372409 -0.795588 -0.805779 13 1 0 2.211421 -1.169624 -1.848254 14 1 0 3.420803 -1.065148 -0.498600 15 1 0 0.730472 -2.145094 -0.180370 16 1 0 0.730698 2.136094 -0.164263 17 6 0 -0.762670 0.679713 -1.246409 18 1 0 -0.288054 1.369977 -1.943152 19 6 0 -0.768293 -0.680070 -1.245501 20 1 0 -0.299853 -1.375429 -1.941402 21 6 0 -1.675952 -1.132773 -0.151354 22 6 0 -1.666082 1.141128 -0.152326 23 8 0 -2.208240 0.006649 0.486362 24 8 0 -2.030259 -2.216990 0.278139 25 8 0 -2.010234 2.228464 0.277435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1509105 0.7190063 0.5899009 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.2620238002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002975 0.001513 0.001647 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699330163366E-02 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067632 -0.000046570 -0.000115795 2 6 -0.000323271 0.000130699 -0.000049240 3 6 -0.000281560 -0.000031904 -0.000004957 4 6 -0.000054437 -0.000074201 -0.000044185 5 1 0.000002423 0.000019713 0.000001890 6 1 -0.000087555 0.000001715 -0.000008027 7 1 -0.000019833 -0.000043119 0.000062258 8 1 -0.000059279 0.000094083 -0.000026933 9 6 0.000080669 0.000000770 0.000061349 10 1 -0.000031957 0.000025558 -0.000062625 11 1 -0.000043570 -0.000019456 0.000039051 12 6 0.000017630 0.000149566 0.000086940 13 1 -0.000005398 -0.000022247 0.000008106 14 1 0.000008590 0.000011948 -0.000009824 15 1 0.000161027 -0.000019723 -0.000173657 16 1 0.000259245 -0.000156061 -0.000056912 17 6 0.000237456 0.000058307 0.000025448 18 1 0.000011057 0.000024953 0.000020164 19 6 0.000234118 -0.000037938 0.000262134 20 1 -0.000041595 -0.000080567 0.000036413 21 6 -0.000089636 0.000108046 -0.000070049 22 6 -0.000102946 0.000022205 -0.000054973 23 8 0.000072475 -0.000036099 0.000058510 24 8 0.000096490 -0.000084610 0.000026932 25 8 0.000027490 0.000004931 -0.000012015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323271 RMS 0.000098473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306220 RMS 0.000052381 Search for a saddle point. Step number 133 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 87 88 89 90 91 92 93 94 95 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00171 0.00017 0.00280 0.00318 0.00510 Eigenvalues --- 0.00878 0.01050 0.01452 0.01608 0.01956 Eigenvalues --- 0.02097 0.02303 0.02595 0.03092 0.03337 Eigenvalues --- 0.03669 0.03721 0.03838 0.03972 0.04301 Eigenvalues --- 0.04509 0.04628 0.04832 0.05181 0.05377 Eigenvalues --- 0.06041 0.06230 0.06381 0.06596 0.06930 Eigenvalues --- 0.07519 0.07594 0.08367 0.08876 0.09635 Eigenvalues --- 0.10666 0.12224 0.12960 0.14540 0.14702 Eigenvalues --- 0.16673 0.18155 0.19354 0.25364 0.27602 Eigenvalues --- 0.28758 0.31529 0.31688 0.31957 0.32308 Eigenvalues --- 0.33057 0.33671 0.34617 0.35080 0.35344 Eigenvalues --- 0.35543 0.35883 0.37757 0.37814 0.38928 Eigenvalues --- 0.39705 0.45265 0.46535 0.47651 0.47831 Eigenvalues --- 0.59348 0.69712 1.18437 1.19362 Eigenvectors required to have negative eigenvalues: R7 R11 D62 D61 D51 1 -0.38161 -0.32704 0.18499 0.17120 0.17026 D63 D41 D49 D29 A12 1 0.15194 -0.15066 0.14808 0.14067 0.14041 RFO step: Lambda0=5.377054650D-06 Lambda=-7.09445394D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01031546 RMS(Int)= 0.00006940 Iteration 2 RMS(Cart)= 0.00008416 RMS(Int)= 0.00002205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72456 -0.00009 0.00000 -0.00076 -0.00075 2.72381 R2 2.99067 -0.00002 0.00000 0.00189 0.00190 2.99256 R3 2.12645 0.00000 0.00000 -0.00019 -0.00019 2.12627 R4 2.11618 0.00000 0.00000 0.00009 0.00009 2.11626 R5 2.72339 0.00009 0.00000 -0.00107 -0.00108 2.72231 R6 2.07011 0.00000 0.00000 0.00020 0.00020 2.07031 R7 5.03118 -0.00022 0.00000 0.01263 0.01264 5.04382 R8 2.72484 -0.00009 0.00000 -0.00092 -0.00092 2.72392 R9 2.72322 0.00003 0.00000 -0.00086 -0.00087 2.72235 R10 2.07040 -0.00002 0.00000 -0.00009 -0.00009 2.07032 R11 5.02418 -0.00031 0.00000 0.01783 0.01782 5.04201 R12 2.12635 0.00000 0.00000 -0.00007 -0.00007 2.12628 R13 2.11671 0.00005 0.00000 -0.00045 -0.00045 2.11626 R14 2.11480 0.00000 0.00000 -0.00001 -0.00001 2.11478 R15 2.12642 0.00000 0.00000 -0.00030 -0.00030 2.12612 R16 2.99720 0.00009 0.00000 0.00289 0.00288 3.00008 R17 2.11495 0.00000 0.00000 -0.00016 -0.00016 2.11479 R18 2.12638 0.00000 0.00000 -0.00027 -0.00027 2.12612 R19 2.05900 -0.00001 0.00000 0.00007 0.00007 2.05907 R20 2.56964 -0.00009 0.00000 -0.00119 -0.00117 2.56847 R21 2.81948 0.00001 0.00000 0.00038 0.00038 2.81986 R22 2.05905 -0.00001 0.00000 0.00001 0.00001 2.05907 R23 2.81939 0.00006 0.00000 0.00061 0.00062 2.82001 R24 2.66464 -0.00001 0.00000 0.00010 0.00010 2.66474 R25 2.30324 -0.00007 0.00000 -0.00019 -0.00019 2.30305 R26 2.66505 -0.00006 0.00000 -0.00025 -0.00026 2.66479 R27 2.30317 0.00000 0.00000 -0.00014 -0.00014 2.30303 A1 1.96043 0.00000 0.00000 0.00064 0.00052 1.96095 A2 1.92931 0.00003 0.00000 0.00183 0.00186 1.93117 A3 1.95600 -0.00005 0.00000 -0.00167 -0.00164 1.95436 A4 1.81977 -0.00005 0.00000 -0.00221 -0.00218 1.81759 A5 1.90748 0.00005 0.00000 0.00107 0.00112 1.90860 A6 1.88464 0.00003 0.00000 0.00032 0.00031 1.88495 A7 2.07348 0.00003 0.00000 0.00267 0.00265 2.07613 A8 2.09378 -0.00013 0.00000 -0.00388 -0.00388 2.08989 A9 1.92706 -0.00012 0.00000 -0.00448 -0.00452 1.92255 A10 2.11545 0.00010 0.00000 0.00110 0.00112 2.11657 A11 1.68146 0.00004 0.00000 0.00374 0.00377 1.68523 A12 1.07673 0.00009 0.00000 -0.00371 -0.00371 1.07302 A13 2.07726 0.00006 0.00000 -0.00107 -0.00108 2.07618 A14 2.09191 -0.00013 0.00000 -0.00190 -0.00185 2.09007 A15 1.91385 -0.00012 0.00000 0.00928 0.00924 1.92309 A16 2.11366 0.00008 0.00000 0.00278 0.00272 2.11638 A17 1.69186 0.00005 0.00000 -0.00725 -0.00721 1.68465 A18 1.08078 0.00004 0.00000 -0.00697 -0.00692 1.07385 A19 1.96224 0.00004 0.00000 -0.00083 -0.00096 1.96128 A20 1.81817 -0.00004 0.00000 -0.00071 -0.00068 1.81749 A21 1.90933 0.00006 0.00000 -0.00076 -0.00071 1.90862 A22 1.93148 0.00000 0.00000 -0.00039 -0.00037 1.93111 A23 1.95304 -0.00009 0.00000 0.00113 0.00117 1.95421 A24 1.88339 0.00004 0.00000 0.00152 0.00150 1.88489 A25 1.95754 -0.00002 0.00000 -0.00039 -0.00037 1.95716 A26 1.93140 0.00002 0.00000 0.00144 0.00146 1.93286 A27 1.95940 0.00001 0.00000 0.00052 0.00047 1.95987 A28 1.88376 0.00000 0.00000 0.00094 0.00094 1.88470 A29 1.91010 0.00001 0.00000 -0.00166 -0.00164 1.90846 A30 1.81500 -0.00002 0.00000 -0.00088 -0.00087 1.81413 A31 1.96123 -0.00005 0.00000 -0.00134 -0.00139 1.95984 A32 1.95626 0.00002 0.00000 0.00090 0.00091 1.95718 A33 1.93166 0.00001 0.00000 0.00127 0.00128 1.93294 A34 1.90872 0.00002 0.00000 -0.00024 -0.00023 1.90849 A35 1.81525 0.00001 0.00000 -0.00115 -0.00113 1.81412 A36 1.88414 -0.00001 0.00000 0.00049 0.00048 1.88462 A37 1.38603 0.00003 0.00000 -0.00342 -0.00341 1.38263 A38 1.82345 -0.00001 0.00000 -0.00278 -0.00279 1.82065 A39 1.61266 -0.00003 0.00000 0.00316 0.00316 1.61582 A40 2.25976 -0.00002 0.00000 -0.00001 -0.00001 2.25975 A41 2.13738 0.00000 0.00000 0.00006 0.00006 2.13744 A42 1.88206 0.00002 0.00000 0.00030 0.00029 1.88236 A43 1.81983 0.00006 0.00000 0.00146 0.00143 1.82126 A44 1.38576 0.00000 0.00000 -0.00205 -0.00205 1.38371 A45 1.61767 -0.00007 0.00000 -0.00285 -0.00283 1.61484 A46 2.26006 -0.00001 0.00000 -0.00031 -0.00030 2.25976 A47 1.88224 -0.00002 0.00000 0.00004 0.00003 1.88227 A48 2.13683 0.00003 0.00000 0.00062 0.00060 2.13743 A49 1.89245 -0.00001 0.00000 -0.00024 -0.00023 1.89221 A50 2.35349 0.00006 0.00000 0.00045 0.00045 2.35394 A51 2.03724 -0.00005 0.00000 -0.00021 -0.00022 2.03703 A52 1.89240 0.00000 0.00000 -0.00019 -0.00019 1.89222 A53 2.35386 0.00002 0.00000 0.00007 0.00007 2.35393 A54 2.03692 -0.00003 0.00000 0.00012 0.00012 2.03704 A55 1.87559 0.00000 0.00000 0.00009 0.00009 1.87568 D1 -0.81837 0.00006 0.00000 0.01764 0.01765 -0.80072 D2 2.29070 0.00007 0.00000 0.01371 0.01371 2.30441 D3 1.09837 0.00004 0.00000 0.02081 0.02081 1.11918 D4 1.20616 0.00001 0.00000 0.01645 0.01645 1.22261 D5 -1.96797 0.00003 0.00000 0.01253 0.01252 -1.95545 D6 3.12289 -0.00001 0.00000 0.01963 0.01962 -3.14067 D7 -2.97375 0.00003 0.00000 0.01701 0.01702 -2.95673 D8 0.13531 0.00004 0.00000 0.01308 0.01309 0.14840 D9 -1.05701 0.00001 0.00000 0.02018 0.02019 -1.03682 D10 0.02735 0.00000 0.00000 -0.02712 -0.02712 0.00024 D11 2.11946 -0.00001 0.00000 -0.02848 -0.02848 2.09097 D12 -2.15376 0.00004 0.00000 -0.02742 -0.02741 -2.18118 D13 -2.06217 0.00000 0.00000 -0.02830 -0.02829 -2.09046 D14 0.02993 -0.00001 0.00000 -0.02965 -0.02965 0.00028 D15 2.03990 0.00004 0.00000 -0.02860 -0.02858 2.01132 D16 2.20962 -0.00003 0.00000 -0.02803 -0.02803 2.18159 D17 -1.98146 -0.00004 0.00000 -0.02938 -0.02940 -2.01086 D18 0.02851 0.00001 0.00000 -0.02833 -0.02833 0.00018 D19 2.95505 -0.00006 0.00000 0.00238 0.00236 2.95741 D20 -1.22349 -0.00006 0.00000 0.00433 0.00432 -1.21917 D21 0.79581 -0.00006 0.00000 0.00447 0.00446 0.80027 D22 -0.15360 -0.00007 0.00000 0.00645 0.00645 -0.14715 D23 1.95106 -0.00007 0.00000 0.00840 0.00841 1.95946 D24 -2.31283 -0.00007 0.00000 0.00855 0.00855 -2.30429 D25 0.90450 0.00004 0.00000 0.00418 0.00419 0.90869 D26 3.00915 0.00005 0.00000 0.00613 0.00614 3.01529 D27 -1.25474 0.00005 0.00000 0.00627 0.00628 -1.24845 D28 3.01837 -0.00002 0.00000 -0.00840 -0.00837 3.01000 D29 -1.02566 -0.00004 0.00000 -0.00893 -0.00888 -1.03454 D30 0.87869 -0.00003 0.00000 -0.00808 -0.00805 0.87064 D31 -1.10134 -0.00001 0.00000 -0.00514 -0.00514 -1.10649 D32 1.13781 -0.00003 0.00000 -0.00567 -0.00565 1.13216 D33 3.04216 -0.00002 0.00000 -0.00482 -0.00482 3.03734 D34 1.03074 0.00006 0.00000 -0.00521 -0.00523 1.02551 D35 -3.01329 0.00005 0.00000 -0.00575 -0.00574 -3.01903 D36 -1.10895 0.00006 0.00000 -0.00490 -0.00491 -1.11385 D37 0.78175 -0.00001 0.00000 0.01841 0.01840 0.80015 D38 -1.24330 0.00002 0.00000 0.02007 0.02007 -1.22323 D39 2.93870 0.00003 0.00000 0.01764 0.01763 2.95633 D40 -2.33153 0.00000 0.00000 0.02563 0.02562 -2.30590 D41 1.92660 0.00003 0.00000 0.02729 0.02730 1.95391 D42 -0.17458 0.00005 0.00000 0.02486 0.02485 -0.14973 D43 -1.14106 -0.00003 0.00000 0.02164 0.02163 -1.11942 D44 3.11708 0.00000 0.00000 0.02330 0.02331 3.14039 D45 1.01589 0.00002 0.00000 0.02087 0.02086 1.03675 D46 -0.80338 0.00005 0.00000 0.00384 0.00384 -0.79954 D47 -2.96122 0.00006 0.00000 0.00449 0.00451 -2.95671 D48 1.21752 0.00004 0.00000 0.00238 0.00239 1.21991 D49 2.30954 0.00003 0.00000 -0.00356 -0.00357 2.30596 D50 0.15170 0.00004 0.00000 -0.00290 -0.00291 0.14879 D51 -1.95275 0.00002 0.00000 -0.00502 -0.00503 -1.95778 D52 1.23976 -0.00004 0.00000 0.00973 0.00971 1.24947 D53 -0.91808 -0.00003 0.00000 0.01038 0.01038 -0.90770 D54 -3.02253 -0.00004 0.00000 0.00827 0.00825 -3.01427 D55 1.04110 0.00000 0.00000 -0.00952 -0.00957 1.03153 D56 -3.00255 -0.00001 0.00000 -0.01026 -0.01029 -3.01284 D57 -0.86438 0.00004 0.00000 -0.00895 -0.00899 -0.87337 D58 -1.12693 -0.00004 0.00000 -0.00820 -0.00820 -1.13513 D59 1.11261 -0.00005 0.00000 -0.00894 -0.00892 1.10369 D60 -3.03240 -0.00001 0.00000 -0.00763 -0.00762 -3.04002 D61 3.03285 -0.00009 0.00000 -0.01669 -0.01673 3.01612 D62 -1.01079 -0.00010 0.00000 -0.01743 -0.01745 -1.02824 D63 1.12738 -0.00006 0.00000 -0.01613 -0.01615 1.11123 D64 0.01378 0.00000 0.00000 -0.01407 -0.01407 -0.00029 D65 2.19790 0.00000 0.00000 -0.01405 -0.01406 2.18385 D66 -2.07620 0.00000 0.00000 -0.01418 -0.01418 -2.09038 D67 -2.17171 0.00002 0.00000 -0.01270 -0.01269 -2.18440 D68 0.01241 0.00002 0.00000 -0.01268 -0.01268 -0.00027 D69 2.02149 0.00002 0.00000 -0.01281 -0.01280 2.00869 D70 2.10235 0.00002 0.00000 -0.01260 -0.01261 2.08974 D71 -1.99671 0.00002 0.00000 -0.01259 -0.01259 -2.00931 D72 0.01236 0.00002 0.00000 -0.01272 -0.01272 -0.00035 D73 -0.00373 0.00001 0.00000 0.00510 0.00507 0.00134 D74 -1.53810 -0.00003 0.00000 0.00668 0.00667 -1.53143 D75 1.70012 -0.00006 0.00000 0.00252 0.00251 1.70262 D76 1.53388 0.00003 0.00000 -0.00167 -0.00168 1.53219 D77 -0.00049 -0.00001 0.00000 -0.00009 -0.00009 -0.00058 D78 -3.04546 -0.00003 0.00000 -0.00425 -0.00425 -3.04971 D79 -1.70335 0.00004 0.00000 0.00255 0.00254 -1.70081 D80 3.04546 0.00000 0.00000 0.00413 0.00413 3.04960 D81 0.00050 -0.00002 0.00000 -0.00003 -0.00003 0.00047 D82 -1.85635 0.00006 0.00000 0.00178 0.00179 -1.85456 D83 1.28420 0.00000 0.00000 0.00076 0.00077 1.28497 D84 3.04851 0.00005 0.00000 0.00382 0.00382 3.05233 D85 -0.09413 -0.00001 0.00000 0.00280 0.00280 -0.09133 D86 -0.00561 0.00004 0.00000 -0.00003 -0.00003 -0.00565 D87 3.13493 -0.00002 0.00000 -0.00105 -0.00105 3.13388 D88 1.85345 0.00003 0.00000 0.00064 0.00062 1.85407 D89 -1.28826 0.00008 0.00000 0.00309 0.00308 -1.28518 D90 0.00477 0.00000 0.00000 0.00008 0.00008 0.00486 D91 -3.13693 0.00005 0.00000 0.00253 0.00254 -3.13439 D92 -3.04849 -0.00002 0.00000 -0.00366 -0.00367 -3.05216 D93 0.09299 0.00003 0.00000 -0.00121 -0.00121 0.09178 D94 -0.00821 0.00003 0.00000 -0.00010 -0.00010 -0.00831 D95 3.13347 -0.00001 0.00000 -0.00205 -0.00205 3.13142 D96 0.00851 -0.00004 0.00000 0.00008 0.00009 0.00859 D97 -3.13226 0.00001 0.00000 0.00089 0.00089 -3.13136 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.056531 0.001800 NO RMS Displacement 0.010311 0.001200 NO Predicted change in Energy=-9.094672D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.709502 -0.795603 -0.656218 2 6 0 1.545850 -1.312797 0.019054 3 6 0 1.584278 1.366762 -0.038729 4 6 0 2.732048 0.787462 -0.690479 5 1 0 3.647128 -1.071864 -0.098950 6 1 0 2.798347 -1.190732 -1.700298 7 1 0 3.677683 1.060656 -0.145350 8 1 0 2.831273 1.134400 -1.750626 9 6 0 1.155618 -0.733407 1.278942 10 1 0 0.144912 -1.082794 1.608751 11 1 0 1.894668 -0.997669 2.085049 12 6 0 1.178155 0.853638 1.244671 13 1 0 0.177895 1.245511 1.558201 14 1 0 1.924620 1.131354 2.039340 15 1 0 1.018782 2.161101 -0.538233 16 1 0 0.956862 -2.110517 -0.446771 17 6 0 -0.665474 -0.648477 -1.319862 18 1 0 -1.077007 -1.320383 -0.567239 19 6 0 -0.646306 0.710287 -1.347305 20 1 0 -1.038727 1.423372 -0.622895 21 6 0 -0.078680 1.133213 -2.661021 22 6 0 -0.110184 -1.140027 -2.614737 23 8 0 0.228817 -0.023520 -3.406575 24 8 0 0.161115 2.205125 -3.189023 25 8 0 0.099588 -2.238757 -3.098519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441377 0.000000 3 C 2.514606 2.680458 0.000000 4 C 1.583596 2.514277 1.441438 0.000000 5 H 1.125171 2.118335 3.194663 2.155080 0.000000 6 H 1.119877 2.130686 3.282614 2.222022 1.816280 7 H 2.155008 3.194530 2.118352 1.125179 2.133244 8 H 2.222041 3.282203 2.130630 1.119876 2.874239 9 C 2.482593 1.440587 2.516091 2.945639 2.867186 10 H 3.433611 2.131353 3.284249 3.934157 3.896393 11 H 2.866938 2.118800 3.193323 3.404623 2.801156 12 C 2.945912 2.516104 1.440606 2.482694 3.407154 13 H 3.934314 3.284084 2.131385 3.433667 4.489092 14 H 3.405178 3.193571 2.118872 2.867423 3.520438 15 H 3.408013 3.557574 1.095565 2.201214 4.189657 16 H 2.201049 1.095563 3.556911 3.407192 2.904705 17 C 3.442751 2.669077 3.280835 3.741817 4.502046 18 H 3.823737 2.687597 3.818705 4.355123 4.753789 19 C 3.742559 3.281060 2.668115 3.442477 4.813317 20 H 4.355937 3.818214 2.687864 3.824617 5.334600 21 C 3.938721 3.975534 3.113903 3.450039 5.030727 22 C 3.450370 3.115952 3.973791 3.936529 4.522303 23 O 3.783434 3.889954 3.887486 3.781671 4.870755 24 O 4.681211 4.958328 3.557049 3.855150 5.695567 25 O 3.854760 3.559261 4.956449 4.678301 4.789999 6 7 8 9 10 6 H 0.000000 7 H 2.873994 0.000000 8 H 2.325910 1.816248 0.000000 9 C 3.432721 3.407064 3.933803 0.000000 10 H 4.242897 4.489068 4.839205 1.119095 0.000000 11 H 3.896507 3.520019 4.487244 1.125095 1.815421 12 C 3.934122 2.867517 3.432700 1.587575 2.224841 13 H 4.839408 3.896765 4.242770 2.224869 2.329087 14 H 4.487803 2.801982 3.896906 2.155667 2.873190 15 H 3.968883 2.904323 2.410215 3.420383 3.986984 16 H 2.410063 4.189280 3.967738 2.216759 2.437344 17 C 3.526589 4.812861 3.948601 3.174488 3.069549 18 H 4.039679 5.334268 4.764559 2.955933 2.506883 19 C 3.950204 4.501592 3.526485 3.496907 3.546750 20 H 4.766286 4.754381 4.041310 3.617158 3.558387 21 C 3.821125 4.521518 3.049040 4.531123 4.815770 22 C 3.049315 5.028799 3.817312 4.114406 4.231572 23 O 3.297916 4.868850 3.294803 4.828765 5.126655 24 O 4.550070 4.789572 3.216393 5.439367 5.816296 25 O 3.215070 5.692987 4.545009 4.747994 4.847339 11 12 13 14 15 11 H 0.000000 12 C 2.155683 0.000000 13 H 2.873453 1.119100 0.000000 14 H 2.129725 1.125094 1.815372 0.000000 15 H 4.198406 2.216665 2.437300 2.919727 0.000000 16 H 2.920278 3.419965 3.986179 4.198455 4.273045 17 C 4.274305 3.497448 3.547070 4.600068 3.367697 18 H 3.996202 3.618721 3.560349 4.670657 4.063730 19 C 4.599426 3.172940 3.067204 4.272742 2.352015 20 H 4.668963 2.954144 2.503794 3.994271 2.187408 21 C 5.564166 4.112448 4.228508 5.109463 2.601385 22 C 5.111525 4.530954 4.815308 5.564174 4.060034 23 O 5.820821 4.827498 5.124650 5.819577 3.691070 24 O 6.409285 4.745369 4.843271 5.621273 2.786434 25 O 5.624232 5.439624 5.816468 6.409835 5.172884 16 17 18 19 20 16 H 0.000000 17 C 2.351983 0.000000 18 H 2.185279 1.089614 0.000000 19 C 3.367201 1.359176 2.217572 0.000000 20 H 4.062236 2.217574 2.744586 1.089612 0.000000 21 C 4.061654 2.305961 3.376495 1.492285 2.271528 22 C 2.603942 1.492204 2.271459 2.305964 3.376483 23 O 3.694055 2.354719 3.383616 2.354762 3.383643 24 O 5.174738 3.509993 4.564636 2.505671 2.938668 25 O 2.789827 2.505581 2.938566 3.509981 4.564610 21 22 23 24 25 21 C 0.000000 22 C 2.273929 0.000000 23 O 1.410120 1.410147 0.000000 24 O 1.218721 3.404915 2.240261 0.000000 25 O 3.404903 1.218711 2.240283 4.445229 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360034 0.793695 1.454363 2 6 0 1.422474 1.340231 0.122084 3 6 0 1.419942 -1.340223 0.125435 4 6 0 1.358356 -0.789899 1.456260 5 1 0 2.281068 1.068296 2.039429 6 1 0 0.467558 1.166460 2.018861 7 1 0 2.278672 -1.064945 2.042261 8 1 0 0.465002 -1.159447 2.021482 9 6 0 2.371219 0.791723 -0.812963 10 1 0 2.198331 1.161454 -1.854972 11 1 0 3.422890 1.062054 -0.518437 12 6 0 2.369574 -0.795850 -0.811155 13 1 0 2.195641 -1.167630 -1.852266 14 1 0 3.420793 -1.067668 -0.516382 15 1 0 0.726466 -2.136667 -0.166169 16 1 0 0.729620 2.136373 -0.171800 17 6 0 -0.771480 0.679333 -1.246767 18 1 0 -0.298185 1.371822 -1.942259 19 6 0 -0.771258 -0.679843 -1.246198 20 1 0 -0.298145 -1.372764 -1.941382 21 6 0 -1.675063 -1.136862 -0.150213 22 6 0 -1.674847 1.137068 -0.150830 23 8 0 -2.210987 0.000310 0.488586 24 8 0 -2.022456 -2.222367 0.281385 25 8 0 -2.021985 2.222861 0.280221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501809 0.7168171 0.5886456 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0416158517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000665 -0.000966 -0.001427 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699421368671E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039449 0.000057549 0.000000103 2 6 0.000033528 -0.000009505 -0.000005115 3 6 0.000065576 -0.000012653 0.000021424 4 6 0.000024142 -0.000005418 0.000007174 5 1 0.000004208 0.000000711 -0.000006086 6 1 0.000013471 0.000008286 -0.000024489 7 1 0.000000245 -0.000001946 -0.000001163 8 1 0.000014423 -0.000011003 -0.000030443 9 6 -0.000050408 -0.000004462 0.000003965 10 1 0.000003221 -0.000004792 0.000009177 11 1 -0.000000377 -0.000006059 -0.000002298 12 6 -0.000033561 -0.000012099 -0.000008490 13 1 0.000004806 0.000010515 0.000006200 14 1 0.000005034 0.000001265 -0.000005469 15 1 -0.000041570 -0.000014210 0.000011912 16 1 -0.000040634 0.000004129 0.000032465 17 6 0.000015513 -0.000055759 0.000020471 18 1 -0.000017273 -0.000005820 -0.000001910 19 6 -0.000047514 0.000065163 -0.000079227 20 1 0.000009543 0.000011667 0.000007125 21 6 0.000029971 0.000009130 0.000031478 22 6 -0.000009648 -0.000006602 -0.000008802 23 8 0.000006580 -0.000006974 0.000010255 24 8 -0.000022813 -0.000001060 0.000009832 25 8 -0.000005910 -0.000010054 0.000001910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079227 RMS 0.000024019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075779 RMS 0.000012232 Search for a saddle point. Step number 134 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 86 87 88 89 90 91 92 93 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 132 133 134 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00118 0.00027 0.00261 0.00314 0.00414 Eigenvalues --- 0.00841 0.01074 0.01444 0.01544 0.01945 Eigenvalues --- 0.02084 0.02242 0.02592 0.03093 0.03334 Eigenvalues --- 0.03669 0.03720 0.03838 0.03960 0.04271 Eigenvalues --- 0.04504 0.04614 0.04816 0.05175 0.05370 Eigenvalues --- 0.06036 0.06210 0.06379 0.06595 0.06928 Eigenvalues --- 0.07518 0.07590 0.08353 0.08851 0.09620 Eigenvalues --- 0.10645 0.12199 0.12954 0.14518 0.14590 Eigenvalues --- 0.16655 0.18130 0.19233 0.25257 0.27485 Eigenvalues --- 0.28756 0.31526 0.31687 0.31957 0.32280 Eigenvalues --- 0.33054 0.33670 0.34607 0.35076 0.35341 Eigenvalues --- 0.35535 0.35876 0.37751 0.37773 0.38917 Eigenvalues --- 0.39693 0.45212 0.46530 0.47628 0.47800 Eigenvalues --- 0.59339 0.69672 1.18418 1.19346 Eigenvectors required to have negative eigenvalues: R7 R11 D41 D40 D9 1 0.40395 0.34730 0.17594 0.15879 0.15396 D30 D29 A12 D42 D28 1 -0.15110 -0.14340 -0.14334 0.14242 -0.13879 RFO step: Lambda0=6.954782629D-08 Lambda=-2.58433163D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122851 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72381 0.00008 0.00000 0.00025 0.00025 2.72406 R2 2.99256 -0.00003 0.00000 -0.00041 -0.00041 2.99215 R3 2.12627 0.00000 0.00000 0.00003 0.00003 2.12629 R4 2.11626 0.00002 0.00000 0.00009 0.00009 2.11635 R5 2.72231 0.00001 0.00000 0.00022 0.00022 2.72253 R6 2.07031 0.00001 0.00000 0.00001 0.00001 2.07032 R7 5.04382 0.00001 0.00000 -0.00346 -0.00346 5.04037 R8 2.72392 0.00003 0.00000 0.00014 0.00013 2.72406 R9 2.72235 0.00001 0.00000 0.00021 0.00021 2.72257 R10 2.07032 0.00001 0.00000 0.00002 0.00002 2.07034 R11 5.04201 0.00002 0.00000 -0.00232 -0.00232 5.03968 R12 2.12628 0.00000 0.00000 0.00001 0.00001 2.12629 R13 2.11626 0.00003 0.00000 0.00010 0.00010 2.11636 R14 2.11478 0.00000 0.00000 -0.00001 -0.00001 2.11477 R15 2.12612 0.00000 0.00000 0.00006 0.00006 2.12618 R16 3.00008 0.00000 0.00000 -0.00049 -0.00049 2.99959 R17 2.11479 0.00000 0.00000 0.00003 0.00003 2.11482 R18 2.12612 0.00000 0.00000 0.00005 0.00005 2.12617 R19 2.05907 0.00001 0.00000 0.00001 0.00001 2.05908 R20 2.56847 0.00005 0.00000 0.00033 0.00033 2.56880 R21 2.81986 -0.00001 0.00000 -0.00004 -0.00004 2.81981 R22 2.05907 0.00001 0.00000 0.00001 0.00001 2.05908 R23 2.82001 -0.00004 0.00000 -0.00024 -0.00024 2.81977 R24 2.66474 0.00002 0.00000 0.00003 0.00003 2.66477 R25 2.30305 -0.00001 0.00000 0.00003 0.00003 2.30307 R26 2.66479 0.00001 0.00000 0.00002 0.00002 2.66482 R27 2.30303 0.00001 0.00000 0.00003 0.00003 2.30306 A1 1.96095 0.00000 0.00000 0.00010 0.00010 1.96104 A2 1.93117 0.00000 0.00000 -0.00019 -0.00019 1.93098 A3 1.95436 0.00002 0.00000 0.00006 0.00006 1.95442 A4 1.81759 0.00000 0.00000 0.00022 0.00022 1.81781 A5 1.90860 -0.00001 0.00000 0.00003 0.00003 1.90862 A6 1.88495 0.00000 0.00000 -0.00022 -0.00022 1.88473 A7 2.07613 0.00001 0.00000 -0.00014 -0.00014 2.07599 A8 2.08989 0.00002 0.00000 0.00072 0.00072 2.09062 A9 1.92255 0.00001 0.00000 0.00065 0.00064 1.92319 A10 2.11657 -0.00003 0.00000 -0.00055 -0.00055 2.11602 A11 1.68523 -0.00001 0.00000 -0.00067 -0.00067 1.68456 A12 1.07302 -0.00001 0.00000 0.00088 0.00088 1.07390 A13 2.07618 0.00001 0.00000 0.00011 0.00011 2.07629 A14 2.09007 0.00001 0.00000 0.00045 0.00045 2.09052 A15 1.92309 0.00002 0.00000 0.00030 0.00030 1.92339 A16 2.11638 -0.00002 0.00000 -0.00054 -0.00054 2.11584 A17 1.68465 -0.00002 0.00000 -0.00050 -0.00050 1.68416 A18 1.07385 -0.00002 0.00000 0.00066 0.00066 1.07451 A19 1.96128 -0.00001 0.00000 -0.00009 -0.00009 1.96119 A20 1.81749 0.00000 0.00000 0.00030 0.00030 1.81779 A21 1.90862 -0.00001 0.00000 -0.00017 -0.00017 1.90846 A22 1.93111 0.00000 0.00000 -0.00010 -0.00010 1.93101 A23 1.95421 0.00002 0.00000 0.00022 0.00022 1.95442 A24 1.88489 0.00000 0.00000 -0.00016 -0.00016 1.88473 A25 1.95716 0.00001 0.00000 0.00016 0.00016 1.95732 A26 1.93286 0.00000 0.00000 -0.00034 -0.00034 1.93252 A27 1.95987 -0.00001 0.00000 -0.00011 -0.00011 1.95976 A28 1.88470 0.00000 0.00000 -0.00014 -0.00014 1.88455 A29 1.90846 0.00001 0.00000 0.00020 0.00020 1.90866 A30 1.81413 0.00000 0.00000 0.00024 0.00024 1.81437 A31 1.95984 0.00001 0.00000 0.00014 0.00014 1.95998 A32 1.95718 0.00000 0.00000 -0.00018 -0.00018 1.95700 A33 1.93294 -0.00001 0.00000 -0.00022 -0.00022 1.93272 A34 1.90849 0.00000 0.00000 0.00027 0.00027 1.90876 A35 1.81412 0.00000 0.00000 0.00016 0.00016 1.81428 A36 1.88462 0.00000 0.00000 -0.00016 -0.00016 1.88446 A37 1.38263 0.00001 0.00000 0.00119 0.00119 1.38382 A38 1.82065 -0.00001 0.00000 0.00063 0.00063 1.82129 A39 1.61582 0.00000 0.00000 -0.00092 -0.00092 1.61490 A40 2.25975 0.00000 0.00000 0.00002 0.00002 2.25977 A41 2.13744 0.00000 0.00000 -0.00001 -0.00001 2.13743 A42 1.88236 0.00000 0.00000 -0.00011 -0.00011 1.88224 A43 1.82126 -0.00001 0.00000 -0.00046 -0.00046 1.82080 A44 1.38371 0.00000 0.00000 0.00016 0.00016 1.38387 A45 1.61484 -0.00001 0.00000 0.00069 0.00069 1.61553 A46 2.25976 0.00000 0.00000 -0.00002 -0.00002 2.25974 A47 1.88227 0.00000 0.00000 0.00003 0.00003 1.88230 A48 2.13743 0.00000 0.00000 -0.00005 -0.00005 2.13738 A49 1.89221 0.00000 0.00000 0.00004 0.00004 1.89225 A50 2.35394 -0.00002 0.00000 -0.00011 -0.00011 2.35383 A51 2.03703 0.00002 0.00000 0.00007 0.00007 2.03710 A52 1.89222 -0.00001 0.00000 0.00004 0.00004 1.89226 A53 2.35393 0.00000 0.00000 -0.00005 -0.00005 2.35388 A54 2.03704 0.00001 0.00000 0.00001 0.00001 2.03705 A55 1.87568 0.00001 0.00000 0.00000 0.00000 1.87568 D1 -0.80072 0.00000 0.00000 0.00012 0.00012 -0.80060 D2 2.30441 0.00000 0.00000 0.00108 0.00108 2.30550 D3 1.11918 0.00000 0.00000 -0.00036 -0.00036 1.11882 D4 1.22261 0.00000 0.00000 0.00033 0.00033 1.22293 D5 -1.95545 0.00000 0.00000 0.00129 0.00129 -1.95415 D6 -3.14067 0.00000 0.00000 -0.00015 -0.00015 -3.14083 D7 -2.95673 0.00001 0.00000 -0.00004 -0.00004 -2.95676 D8 0.14840 0.00000 0.00000 0.00093 0.00093 0.14933 D9 -1.03682 0.00001 0.00000 -0.00052 -0.00052 -1.03734 D10 0.00024 0.00000 0.00000 -0.00052 -0.00052 -0.00028 D11 2.09097 0.00000 0.00000 -0.00050 -0.00050 2.09047 D12 -2.18118 -0.00001 0.00000 -0.00060 -0.00060 -2.18178 D13 -2.09046 0.00000 0.00000 -0.00048 -0.00048 -2.09093 D14 0.00028 0.00000 0.00000 -0.00046 -0.00046 -0.00018 D15 2.01132 -0.00001 0.00000 -0.00056 -0.00056 2.01075 D16 2.18159 0.00001 0.00000 -0.00035 -0.00035 2.18124 D17 -2.01086 0.00001 0.00000 -0.00033 -0.00033 -2.01119 D18 0.00018 0.00000 0.00000 -0.00043 -0.00043 -0.00026 D19 2.95741 0.00000 0.00000 0.00102 0.00102 2.95843 D20 -1.21917 0.00000 0.00000 0.00071 0.00071 -1.21846 D21 0.80027 -0.00001 0.00000 0.00072 0.00072 0.80098 D22 -0.14715 0.00001 0.00000 0.00001 0.00001 -0.14713 D23 1.95946 0.00000 0.00000 -0.00030 -0.00030 1.95916 D24 -2.30429 0.00000 0.00000 -0.00029 -0.00029 -2.30458 D25 0.90869 -0.00001 0.00000 0.00075 0.00075 0.90944 D26 3.01529 -0.00001 0.00000 0.00044 0.00044 3.01573 D27 -1.24845 -0.00002 0.00000 0.00045 0.00045 -1.24801 D28 3.01000 0.00000 0.00000 0.00202 0.00202 3.01202 D29 -1.03454 0.00001 0.00000 0.00222 0.00222 -1.03231 D30 0.87064 0.00001 0.00000 0.00193 0.00193 0.87257 D31 -1.10649 0.00001 0.00000 0.00176 0.00176 -1.10473 D32 1.13216 0.00001 0.00000 0.00196 0.00196 1.13413 D33 3.03734 0.00001 0.00000 0.00167 0.00167 3.03901 D34 1.02551 -0.00002 0.00000 0.00132 0.00132 1.02683 D35 -3.01903 -0.00001 0.00000 0.00153 0.00153 -3.01750 D36 -1.11385 -0.00001 0.00000 0.00123 0.00123 -1.11262 D37 0.80015 0.00000 0.00000 0.00010 0.00010 0.80025 D38 -1.22323 0.00000 0.00000 -0.00015 -0.00015 -1.22338 D39 2.95633 -0.00001 0.00000 -0.00002 -0.00002 2.95630 D40 -2.30590 0.00000 0.00000 -0.00053 -0.00053 -2.30643 D41 1.95391 0.00001 0.00000 -0.00078 -0.00078 1.95312 D42 -0.14973 0.00000 0.00000 -0.00066 -0.00066 -0.15038 D43 -1.11942 0.00000 0.00000 0.00046 0.00046 -1.11897 D44 3.14039 0.00000 0.00000 0.00020 0.00020 3.14059 D45 1.03675 -0.00001 0.00000 0.00033 0.00033 1.03708 D46 -0.79954 0.00000 0.00000 0.00072 0.00072 -0.79881 D47 -2.95671 -0.00001 0.00000 0.00040 0.00040 -2.95631 D48 1.21991 -0.00001 0.00000 0.00087 0.00087 1.22078 D49 2.30596 -0.00001 0.00000 0.00138 0.00138 2.30735 D50 0.14879 -0.00002 0.00000 0.00106 0.00106 0.14985 D51 -1.95778 -0.00001 0.00000 0.00154 0.00154 -1.95624 D52 1.24947 0.00001 0.00000 0.00080 0.00080 1.25026 D53 -0.90770 0.00001 0.00000 0.00047 0.00047 -0.90723 D54 -3.01427 0.00001 0.00000 0.00095 0.00095 -3.01332 D55 1.03153 0.00001 0.00000 0.00163 0.00163 1.03316 D56 -3.01284 0.00001 0.00000 0.00166 0.00166 -3.01118 D57 -0.87337 0.00001 0.00000 0.00146 0.00146 -0.87191 D58 -1.13513 0.00000 0.00000 0.00165 0.00165 -1.13348 D59 1.10369 -0.00001 0.00000 0.00167 0.00167 1.10537 D60 -3.04002 -0.00001 0.00000 0.00148 0.00148 -3.03855 D61 3.01612 0.00001 0.00000 0.00212 0.00212 3.01825 D62 -1.02824 0.00001 0.00000 0.00215 0.00215 -1.02609 D63 1.11123 0.00001 0.00000 0.00195 0.00195 1.11318 D64 -0.00029 0.00000 0.00000 -0.00115 -0.00115 -0.00143 D65 2.18385 0.00000 0.00000 -0.00108 -0.00108 2.18277 D66 -2.09038 0.00001 0.00000 -0.00106 -0.00106 -2.09144 D67 -2.18440 -0.00001 0.00000 -0.00142 -0.00142 -2.18583 D68 -0.00027 0.00000 0.00000 -0.00136 -0.00136 -0.00162 D69 2.00869 0.00000 0.00000 -0.00134 -0.00134 2.00735 D70 2.08974 -0.00001 0.00000 -0.00147 -0.00147 2.08828 D71 -2.00931 0.00000 0.00000 -0.00140 -0.00140 -2.01071 D72 -0.00035 0.00000 0.00000 -0.00138 -0.00138 -0.00173 D73 0.00134 0.00000 0.00000 -0.00172 -0.00172 -0.00038 D74 -1.53143 0.00000 0.00000 -0.00155 -0.00155 -1.53298 D75 1.70262 -0.00001 0.00000 -0.00112 -0.00112 1.70150 D76 1.53219 0.00001 0.00000 0.00037 0.00037 1.53256 D77 -0.00058 0.00001 0.00000 0.00054 0.00054 -0.00004 D78 -3.04971 0.00000 0.00000 0.00097 0.00097 -3.04874 D79 -1.70081 0.00000 0.00000 -0.00091 -0.00091 -1.70172 D80 3.04960 0.00000 0.00000 -0.00074 -0.00074 3.04886 D81 0.00047 -0.00001 0.00000 -0.00031 -0.00031 0.00016 D82 -1.85456 0.00001 0.00000 -0.00003 -0.00003 -1.85459 D83 1.28497 0.00001 0.00000 0.00007 0.00007 1.28504 D84 3.05233 0.00000 0.00000 -0.00086 -0.00086 3.05147 D85 -0.09133 0.00000 0.00000 -0.00076 -0.00076 -0.09209 D86 -0.00565 0.00001 0.00000 0.00031 0.00031 -0.00534 D87 3.13388 0.00000 0.00000 0.00040 0.00040 3.13428 D88 1.85407 0.00000 0.00000 -0.00003 -0.00003 1.85404 D89 -1.28518 -0.00001 0.00000 -0.00052 -0.00052 -1.28570 D90 0.00486 0.00001 0.00000 0.00021 0.00021 0.00507 D91 -3.13439 0.00000 0.00000 -0.00028 -0.00028 -3.13467 D92 -3.05216 0.00000 0.00000 0.00061 0.00061 -3.05155 D93 0.09178 -0.00001 0.00000 0.00011 0.00011 0.09189 D94 -0.00831 0.00000 0.00000 -0.00002 -0.00002 -0.00833 D95 3.13142 0.00000 0.00000 0.00037 0.00037 3.13179 D96 0.00859 0.00000 0.00000 -0.00017 -0.00017 0.00842 D97 -3.13136 0.00000 0.00000 -0.00025 -0.00024 -3.13161 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005319 0.001800 NO RMS Displacement 0.001228 0.001200 NO Predicted change in Energy=-9.442943D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.709530 -0.794832 -0.657204 2 6 0 1.545733 -1.312630 0.017640 3 6 0 1.584033 1.366828 -0.038577 4 6 0 2.732225 0.788041 -0.690199 5 1 0 3.647040 -1.071865 -0.100092 6 1 0 2.798569 -1.189184 -1.701615 7 1 0 3.677524 1.061054 -0.144381 8 1 0 2.832176 1.135644 -1.750113 9 6 0 1.155491 -0.734026 1.278018 10 1 0 0.145244 -1.084320 1.608254 11 1 0 1.895156 -0.998438 2.083553 12 6 0 1.177111 0.852783 1.244328 13 1 0 0.176460 1.244242 1.557180 14 1 0 1.922792 1.130844 2.039648 15 1 0 1.018804 2.161962 -0.537140 16 1 0 0.956847 -2.110658 -0.447799 17 6 0 -0.665024 -0.647660 -1.318243 18 1 0 -1.077468 -1.318603 -0.565255 19 6 0 -0.645331 0.711239 -1.347171 20 1 0 -1.037748 1.425254 -0.623664 21 6 0 -0.077698 1.132529 -2.661267 22 6 0 -0.110413 -1.140669 -2.612829 23 8 0 0.229070 -0.025085 -3.405782 24 8 0 0.162189 2.203872 -3.190410 25 8 0 0.098451 -2.239988 -3.095704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441512 0.000000 3 C 2.514402 2.680322 0.000000 4 C 1.583379 2.514283 1.441509 0.000000 5 H 1.125186 2.118329 3.194840 2.155078 0.000000 6 H 1.119926 2.130886 3.282376 2.221887 1.816188 7 H 2.155066 3.194552 2.118347 1.125186 2.133596 8 H 2.221762 3.282367 2.130883 1.119927 2.873963 9 C 2.482704 1.440702 2.516080 2.945616 2.867253 10 H 3.433900 2.131560 3.284859 3.934601 3.896303 11 H 2.866429 2.118681 3.192917 3.403805 2.800500 12 C 2.945975 2.515882 1.440720 2.482934 3.407680 13 H 3.934179 3.283700 2.131368 3.433768 4.489524 14 H 3.405907 3.193941 2.118836 2.867884 3.521853 15 H 3.408167 3.557841 1.095576 2.201567 4.190020 16 H 2.201625 1.095568 3.557209 3.407812 2.904674 17 C 3.441838 2.667248 3.279324 3.741253 4.500859 18 H 3.824154 2.687189 3.817397 4.355148 4.753760 19 C 3.741577 3.280171 2.666886 3.441714 4.812391 20 H 4.355686 3.818594 2.686909 3.824025 5.334507 21 C 3.936957 3.973774 3.113639 3.449558 5.029179 22 C 3.449079 3.113159 3.973092 3.936625 4.520733 23 O 3.781517 3.887312 3.887341 3.781713 4.868865 24 O 4.679562 4.956972 3.557574 3.854960 5.694268 25 O 3.853894 3.556337 4.956017 4.678908 4.788600 6 7 8 9 10 6 H 0.000000 7 H 2.874214 0.000000 8 H 2.325576 1.816192 0.000000 9 C 3.432941 3.406784 3.934021 0.000000 10 H 4.243391 4.489026 4.840090 1.119089 0.000000 11 H 3.896157 3.518811 4.486570 1.125124 1.815345 12 C 3.934125 2.867743 3.433064 1.587315 2.224761 13 H 4.839087 3.896962 4.242972 2.224855 2.329331 14 H 4.488493 2.802488 3.897344 2.155591 2.872757 15 H 3.969099 2.904315 2.411006 3.420560 3.988004 16 H 2.411040 4.189738 3.968798 2.216533 2.437093 17 C 3.526570 4.812003 3.949316 3.172113 3.067831 18 H 4.041254 5.333840 4.765767 2.953894 2.504806 19 C 3.949391 4.500683 3.526406 3.496194 3.547334 20 H 4.765983 4.753540 4.040926 3.617898 3.560743 21 C 3.818926 4.521229 3.049193 4.530204 4.815905 22 C 3.048744 5.028845 3.818993 4.111758 4.229193 23 O 3.295700 4.869114 3.296164 4.826887 5.125384 24 O 4.547509 4.789771 3.216271 5.439186 5.817188 25 O 3.215325 5.693589 4.547391 4.744966 4.844067 11 12 13 14 15 11 H 0.000000 12 C 2.155668 0.000000 13 H 2.874125 1.119115 0.000000 14 H 2.129914 1.125119 1.815299 0.000000 15 H 4.198113 2.216448 2.436787 2.918945 0.000000 16 H 2.919795 3.419619 3.985512 4.198545 4.274004 17 C 4.271976 3.494504 3.543367 4.597314 3.367399 18 H 3.994394 3.615610 3.556015 4.667641 4.063186 19 C 4.598580 3.171309 3.065076 4.271050 2.351615 20 H 4.669608 2.953425 2.502629 3.993083 2.186238 21 C 5.562957 4.111749 4.227573 5.108871 2.602684 22 C 5.108673 4.528712 4.812387 5.562305 4.060909 23 O 5.818596 4.826278 5.122983 5.818726 3.692690 24 O 6.408795 4.745778 4.843625 5.621798 2.788438 25 O 5.620881 5.437336 5.813371 6.408009 5.174019 16 17 18 19 20 16 H 0.000000 17 C 2.351276 0.000000 18 H 2.186226 1.089617 0.000000 19 C 3.367336 1.359350 2.217746 0.000000 20 H 4.063498 2.217732 2.744766 1.089619 0.000000 21 C 4.060540 2.306023 3.376516 1.492160 2.271390 22 C 2.601399 1.492181 2.271435 2.305990 3.376490 23 O 3.691739 2.354745 3.383612 2.354704 3.383562 24 O 5.173835 3.510061 4.564649 2.505508 2.938415 25 O 2.786570 2.505548 2.938522 3.510032 4.564639 21 22 23 24 25 21 C 0.000000 22 C 2.273949 0.000000 23 O 1.410135 1.410160 0.000000 24 O 1.218734 3.404977 2.240337 0.000000 25 O 3.404943 1.218727 2.240314 4.445326 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358906 0.791389 1.455612 2 6 0 1.420829 1.339819 0.123941 3 6 0 1.419949 -1.340503 0.123874 4 6 0 1.358610 -0.791989 1.455534 5 1 0 2.279705 1.066305 2.040929 6 1 0 0.466189 1.162715 2.020774 7 1 0 2.279414 -1.067291 2.040660 8 1 0 0.465846 -1.162861 2.020922 9 6 0 2.370062 0.793125 -0.811850 10 1 0 2.197711 1.164751 -1.853267 11 1 0 3.421472 1.063425 -0.516249 12 6 0 2.368703 -0.794189 -0.812653 13 1 0 2.194028 -1.164577 -1.854151 14 1 0 3.420177 -1.066487 -0.519144 15 1 0 0.727537 -2.137526 -0.168711 16 1 0 0.728266 2.136477 -0.169253 17 6 0 -0.770080 0.679388 -1.246447 18 1 0 -0.296947 1.371664 -1.942267 19 6 0 -0.770774 -0.679962 -1.246052 20 1 0 -0.298368 -1.373102 -1.941508 21 6 0 -1.674881 -1.136521 -0.150293 22 6 0 -1.673574 1.137428 -0.150773 23 8 0 -2.210361 0.000881 0.488500 24 8 0 -2.023123 -2.221941 0.280871 25 8 0 -2.020458 2.223384 0.280118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501414 0.7172318 0.5889322 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0799204954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000344 0.000023 0.000046 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699428849168E-02 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015881 -0.000004398 -0.000005776 2 6 -0.000035844 0.000006983 0.000004698 3 6 -0.000016244 0.000002387 0.000011143 4 6 -0.000010949 -0.000004676 -0.000008849 5 1 -0.000000148 0.000001541 0.000001648 6 1 -0.000011875 0.000008710 -0.000000233 7 1 -0.000002033 -0.000003866 0.000006382 8 1 -0.000010297 0.000008119 0.000001548 9 6 0.000014866 -0.000005317 -0.000007587 10 1 -0.000003234 0.000003401 -0.000008702 11 1 -0.000005793 -0.000002936 0.000004793 12 6 0.000008404 0.000015816 -0.000001317 13 1 0.000000889 -0.000002202 0.000003874 14 1 0.000002389 0.000000283 -0.000002266 15 1 0.000015310 -0.000004884 -0.000019876 16 1 0.000034516 -0.000019144 -0.000000196 17 6 0.000021082 0.000040029 -0.000008900 18 1 0.000001753 0.000007482 0.000002870 19 6 0.000004733 -0.000040731 0.000026970 20 1 -0.000001259 -0.000006639 0.000003385 21 6 0.000001814 0.000016441 -0.000008820 22 6 -0.000010323 0.000005279 -0.000005417 23 8 0.000015705 -0.000005997 0.000014188 24 8 0.000003010 -0.000011909 0.000000078 25 8 -0.000000592 -0.000003772 -0.000003640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040731 RMS 0.000012438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037004 RMS 0.000007076 Search for a saddle point. Step number 135 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 93 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 132 133 134 135 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00222 0.00010 0.00244 0.00273 0.00374 Eigenvalues --- 0.00851 0.01075 0.01435 0.01517 0.01946 Eigenvalues --- 0.02083 0.02213 0.02591 0.03094 0.03332 Eigenvalues --- 0.03669 0.03719 0.03837 0.03958 0.04250 Eigenvalues --- 0.04502 0.04606 0.04813 0.05175 0.05370 Eigenvalues --- 0.06038 0.06198 0.06379 0.06596 0.06928 Eigenvalues --- 0.07517 0.07588 0.08365 0.08839 0.09610 Eigenvalues --- 0.10637 0.12185 0.12953 0.14483 0.14548 Eigenvalues --- 0.16649 0.18125 0.19174 0.25201 0.27437 Eigenvalues --- 0.28756 0.31524 0.31686 0.31956 0.32266 Eigenvalues --- 0.33053 0.33670 0.34601 0.35073 0.35340 Eigenvalues --- 0.35531 0.35873 0.37741 0.37763 0.38914 Eigenvalues --- 0.39685 0.45187 0.46529 0.47622 0.47778 Eigenvalues --- 0.59339 0.69658 1.18407 1.19335 Eigenvectors required to have negative eigenvalues: R7 R11 D62 A12 D41 1 -0.43339 -0.35641 0.16781 0.16505 -0.15694 D51 D61 D5 D23 D30 1 0.15009 0.14954 0.14927 -0.14429 0.14059 RFO step: Lambda0=2.762269452D-08 Lambda=-1.01125847D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142962 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72406 -0.00002 0.00000 -0.00007 -0.00007 2.72399 R2 2.99215 0.00000 0.00000 0.00016 0.00016 2.99231 R3 2.12629 0.00000 0.00000 -0.00002 -0.00002 2.12628 R4 2.11635 0.00000 0.00000 0.00003 0.00003 2.11639 R5 2.72253 -0.00001 0.00000 -0.00015 -0.00015 2.72238 R6 2.07032 0.00000 0.00000 0.00001 0.00001 2.07033 R7 5.04037 -0.00001 0.00000 0.00113 0.00113 5.04150 R8 2.72406 -0.00002 0.00000 -0.00011 -0.00011 2.72395 R9 2.72257 -0.00001 0.00000 -0.00009 -0.00009 2.72247 R10 2.07034 0.00000 0.00000 -0.00001 -0.00001 2.07032 R11 5.03968 -0.00002 0.00000 0.00225 0.00225 5.04194 R12 2.12629 0.00000 0.00000 -0.00001 -0.00001 2.12628 R13 2.11636 0.00000 0.00000 -0.00007 -0.00007 2.11629 R14 2.11477 0.00000 0.00000 0.00000 0.00000 2.11477 R15 2.12618 0.00000 0.00000 -0.00002 -0.00002 2.12616 R16 2.99959 0.00001 0.00000 0.00022 0.00022 2.99981 R17 2.11482 0.00000 0.00000 0.00000 0.00000 2.11482 R18 2.12617 0.00000 0.00000 -0.00002 -0.00002 2.12615 R19 2.05908 0.00000 0.00000 0.00000 0.00000 2.05907 R20 2.56880 -0.00004 0.00000 -0.00018 -0.00018 2.56862 R21 2.81981 0.00000 0.00000 0.00004 0.00004 2.81986 R22 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R23 2.81977 0.00001 0.00000 0.00008 0.00008 2.81986 R24 2.66477 0.00000 0.00000 0.00002 0.00002 2.66479 R25 2.30307 -0.00001 0.00000 -0.00002 -0.00002 2.30305 R26 2.66482 -0.00001 0.00000 -0.00003 -0.00003 2.66479 R27 2.30306 0.00000 0.00000 -0.00001 -0.00001 2.30305 A1 1.96104 0.00000 0.00000 0.00013 0.00013 1.96117 A2 1.93098 0.00000 0.00000 0.00018 0.00018 1.93116 A3 1.95442 0.00000 0.00000 -0.00027 -0.00027 1.95416 A4 1.81781 -0.00001 0.00000 -0.00021 -0.00021 1.81760 A5 1.90862 0.00000 0.00000 0.00009 0.00009 1.90871 A6 1.88473 0.00001 0.00000 0.00009 0.00009 1.88482 A7 2.07599 0.00000 0.00000 0.00025 0.00025 2.07624 A8 2.09062 -0.00001 0.00000 -0.00035 -0.00035 2.09027 A9 1.92319 -0.00002 0.00000 -0.00136 -0.00136 1.92183 A10 2.11602 0.00001 0.00000 0.00009 0.00009 2.11611 A11 1.68456 0.00001 0.00000 0.00117 0.00117 1.68573 A12 1.07390 0.00001 0.00000 -0.00009 -0.00009 1.07381 A13 2.07629 0.00000 0.00000 -0.00009 -0.00009 2.07620 A14 2.09052 -0.00002 0.00000 -0.00012 -0.00012 2.09039 A15 1.92339 -0.00002 0.00000 -0.00007 -0.00007 1.92333 A16 2.11584 0.00001 0.00000 0.00019 0.00019 2.11603 A17 1.68416 0.00001 0.00000 0.00023 0.00023 1.68439 A18 1.07451 0.00000 0.00000 -0.00070 -0.00070 1.07381 A19 1.96119 0.00000 0.00000 -0.00013 -0.00013 1.96106 A20 1.81779 0.00000 0.00000 0.00001 0.00001 1.81780 A21 1.90846 0.00001 0.00000 -0.00010 -0.00010 1.90836 A22 1.93101 0.00000 0.00000 0.00001 0.00001 1.93102 A23 1.95442 -0.00001 0.00000 0.00007 0.00007 1.95449 A24 1.88473 0.00000 0.00000 0.00014 0.00014 1.88488 A25 1.95732 0.00000 0.00000 -0.00002 -0.00002 1.95730 A26 1.93252 0.00000 0.00000 0.00011 0.00011 1.93263 A27 1.95976 0.00000 0.00000 0.00004 0.00004 1.95980 A28 1.88455 0.00000 0.00000 0.00009 0.00009 1.88464 A29 1.90866 0.00000 0.00000 -0.00018 -0.00018 1.90849 A30 1.81437 0.00000 0.00000 -0.00004 -0.00004 1.81433 A31 1.95998 0.00000 0.00000 -0.00006 -0.00006 1.95992 A32 1.95700 0.00000 0.00000 0.00004 0.00004 1.95703 A33 1.93272 0.00000 0.00000 0.00012 0.00012 1.93284 A34 1.90876 0.00000 0.00000 -0.00001 -0.00001 1.90875 A35 1.81428 0.00000 0.00000 -0.00009 -0.00009 1.81419 A36 1.88446 0.00000 0.00000 0.00001 0.00001 1.88447 A37 1.38382 0.00000 0.00000 0.00001 0.00001 1.38383 A38 1.82129 0.00000 0.00000 0.00006 0.00006 1.82135 A39 1.61490 -0.00001 0.00000 -0.00074 -0.00074 1.61416 A40 2.25977 -0.00001 0.00000 -0.00005 -0.00005 2.25972 A41 2.13743 0.00000 0.00000 0.00008 0.00008 2.13750 A42 1.88224 0.00001 0.00000 0.00004 0.00004 1.88228 A43 1.82080 0.00001 0.00000 -0.00018 -0.00018 1.82063 A44 1.38387 0.00000 0.00000 -0.00001 -0.00001 1.38386 A45 1.61553 -0.00001 0.00000 -0.00014 -0.00014 1.61539 A46 2.25974 0.00000 0.00000 0.00002 0.00002 2.25976 A47 1.88230 0.00000 0.00000 0.00002 0.00002 1.88232 A48 2.13738 0.00000 0.00000 -0.00001 -0.00001 2.13737 A49 1.89225 0.00000 0.00000 -0.00004 -0.00004 1.89221 A50 2.35383 0.00001 0.00000 0.00007 0.00007 2.35390 A51 2.03710 -0.00001 0.00000 -0.00003 -0.00003 2.03708 A52 1.89226 0.00000 0.00000 -0.00002 -0.00002 1.89224 A53 2.35388 0.00000 0.00000 0.00002 0.00002 2.35390 A54 2.03705 0.00000 0.00000 0.00000 0.00000 2.03704 A55 1.87568 0.00000 0.00000 0.00001 0.00001 1.87568 D1 -0.80060 0.00001 0.00000 0.00215 0.00215 -0.79845 D2 2.30550 0.00001 0.00000 0.00203 0.00203 2.30753 D3 1.11882 0.00000 0.00000 0.00283 0.00283 1.12165 D4 1.22293 0.00000 0.00000 0.00209 0.00209 1.22503 D5 -1.95415 0.00000 0.00000 0.00197 0.00197 -1.95218 D6 -3.14083 0.00000 0.00000 0.00277 0.00276 -3.13806 D7 -2.95676 0.00001 0.00000 0.00214 0.00214 -2.95462 D8 0.14933 0.00001 0.00000 0.00202 0.00202 0.15135 D9 -1.03734 0.00000 0.00000 0.00282 0.00282 -1.03452 D10 -0.00028 0.00000 0.00000 -0.00327 -0.00327 -0.00355 D11 2.09047 0.00000 0.00000 -0.00332 -0.00332 2.08715 D12 -2.18178 0.00001 0.00000 -0.00319 -0.00319 -2.18497 D13 -2.09093 0.00000 0.00000 -0.00342 -0.00342 -2.09435 D14 -0.00018 0.00000 0.00000 -0.00347 -0.00347 -0.00365 D15 2.01075 0.00001 0.00000 -0.00335 -0.00335 2.00740 D16 2.18124 0.00000 0.00000 -0.00345 -0.00345 2.17779 D17 -2.01119 0.00000 0.00000 -0.00351 -0.00351 -2.01469 D18 -0.00026 0.00000 0.00000 -0.00338 -0.00338 -0.00364 D19 2.95843 -0.00001 0.00000 0.00045 0.00045 2.95888 D20 -1.21846 -0.00001 0.00000 0.00063 0.00063 -1.21783 D21 0.80098 -0.00001 0.00000 0.00067 0.00067 0.80165 D22 -0.14713 -0.00001 0.00000 0.00058 0.00058 -0.14655 D23 1.95916 -0.00001 0.00000 0.00076 0.00076 1.95992 D24 -2.30458 -0.00001 0.00000 0.00080 0.00080 -2.30378 D25 0.90944 0.00001 0.00000 0.00120 0.00120 0.91064 D26 3.01573 0.00001 0.00000 0.00137 0.00137 3.01711 D27 -1.24801 0.00001 0.00000 0.00142 0.00142 -1.24659 D28 3.01202 0.00000 0.00000 -0.00013 -0.00013 3.01189 D29 -1.03231 0.00000 0.00000 -0.00018 -0.00018 -1.03249 D30 0.87257 0.00000 0.00000 -0.00035 -0.00035 0.87222 D31 -1.10473 0.00000 0.00000 0.00024 0.00024 -1.10448 D32 1.13413 -0.00001 0.00000 0.00019 0.00019 1.13431 D33 3.03901 0.00000 0.00000 0.00002 0.00002 3.03903 D34 1.02683 0.00001 0.00000 -0.00030 -0.00030 1.02653 D35 -3.01750 0.00000 0.00000 -0.00035 -0.00035 -3.01786 D36 -1.11262 0.00001 0.00000 -0.00052 -0.00052 -1.11314 D37 0.80025 0.00000 0.00000 0.00199 0.00199 0.80224 D38 -1.22338 0.00000 0.00000 0.00205 0.00205 -1.22133 D39 2.95630 0.00000 0.00000 0.00181 0.00181 2.95811 D40 -2.30643 0.00000 0.00000 0.00265 0.00265 -2.30378 D41 1.95312 0.00000 0.00000 0.00271 0.00271 1.95584 D42 -0.15038 0.00001 0.00000 0.00248 0.00248 -0.14791 D43 -1.11897 0.00000 0.00000 0.00179 0.00179 -1.11718 D44 3.14059 0.00000 0.00000 0.00185 0.00185 -3.14075 D45 1.03708 0.00000 0.00000 0.00161 0.00161 1.03869 D46 -0.79881 0.00000 0.00000 0.00084 0.00084 -0.79797 D47 -2.95631 0.00001 0.00000 0.00088 0.00088 -2.95543 D48 1.22078 0.00001 0.00000 0.00076 0.00076 1.22155 D49 2.30735 0.00000 0.00000 0.00016 0.00016 2.30751 D50 0.14985 0.00000 0.00000 0.00020 0.00020 0.15005 D51 -1.95624 0.00000 0.00000 0.00008 0.00008 -1.95616 D52 1.25026 -0.00001 0.00000 0.00089 0.00089 1.25115 D53 -0.90723 -0.00001 0.00000 0.00092 0.00092 -0.90631 D54 -3.01332 -0.00001 0.00000 0.00081 0.00081 -3.01252 D55 1.03316 0.00000 0.00000 0.00061 0.00061 1.03377 D56 -3.01118 0.00000 0.00000 0.00064 0.00064 -3.01054 D57 -0.87191 0.00000 0.00000 0.00066 0.00066 -0.87125 D58 -1.13348 0.00000 0.00000 0.00061 0.00061 -1.13287 D59 1.10537 0.00000 0.00000 0.00064 0.00064 1.10601 D60 -3.03855 0.00000 0.00000 0.00066 0.00066 -3.03789 D61 3.01825 -0.00001 0.00000 0.00038 0.00038 3.01863 D62 -1.02609 -0.00001 0.00000 0.00041 0.00041 -1.02568 D63 1.11318 0.00000 0.00000 0.00043 0.00043 1.11361 D64 -0.00143 0.00000 0.00000 -0.00204 -0.00204 -0.00348 D65 2.18277 0.00000 0.00000 -0.00205 -0.00205 2.18072 D66 -2.09144 0.00000 0.00000 -0.00209 -0.00209 -2.09354 D67 -2.18583 0.00000 0.00000 -0.00191 -0.00191 -2.18774 D68 -0.00162 0.00000 0.00000 -0.00192 -0.00192 -0.00354 D69 2.00735 0.00000 0.00000 -0.00196 -0.00196 2.00539 D70 2.08828 0.00000 0.00000 -0.00191 -0.00191 2.08636 D71 -2.01071 0.00000 0.00000 -0.00192 -0.00192 -2.01263 D72 -0.00173 0.00000 0.00000 -0.00196 -0.00196 -0.00370 D73 -0.00038 0.00000 0.00000 -0.00054 -0.00054 -0.00092 D74 -1.53298 -0.00001 0.00000 -0.00039 -0.00039 -1.53338 D75 1.70150 -0.00001 0.00000 -0.00076 -0.00075 1.70075 D76 1.53256 0.00001 0.00000 -0.00049 -0.00049 1.53208 D77 -0.00004 0.00000 0.00000 -0.00034 -0.00034 -0.00038 D78 -3.04874 0.00000 0.00000 -0.00070 -0.00070 -3.04944 D79 -1.70172 0.00001 0.00000 0.00023 0.00023 -1.70149 D80 3.04886 0.00000 0.00000 0.00038 0.00038 3.04924 D81 0.00016 0.00000 0.00000 0.00002 0.00002 0.00018 D82 -1.85459 0.00001 0.00000 0.00022 0.00022 -1.85436 D83 1.28504 0.00000 0.00000 0.00017 0.00017 1.28521 D84 3.05147 0.00001 0.00000 0.00069 0.00069 3.05216 D85 -0.09209 0.00000 0.00000 0.00063 0.00063 -0.09146 D86 -0.00534 0.00001 0.00000 0.00004 0.00004 -0.00530 D87 3.13428 0.00000 0.00000 -0.00002 -0.00002 3.13427 D88 1.85404 0.00000 0.00000 -0.00031 -0.00031 1.85373 D89 -1.28570 0.00001 0.00000 -0.00013 -0.00013 -1.28584 D90 0.00507 0.00000 0.00000 -0.00007 -0.00007 0.00500 D91 -3.13467 0.00000 0.00000 0.00010 0.00010 -3.13457 D92 -3.05155 0.00000 0.00000 -0.00040 -0.00040 -3.05196 D93 0.09189 0.00000 0.00000 -0.00023 -0.00023 0.09166 D94 -0.00833 0.00001 0.00000 0.00009 0.00009 -0.00824 D95 3.13179 0.00000 0.00000 -0.00004 -0.00004 3.13175 D96 0.00842 -0.00001 0.00000 -0.00008 -0.00008 0.00834 D97 -3.13161 0.00000 0.00000 -0.00004 -0.00004 -3.13164 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007875 0.001800 NO RMS Displacement 0.001430 0.001200 NO Predicted change in Energy=-3.675618D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.708214 -0.794572 -0.658605 2 6 0 1.545458 -1.312452 0.017885 3 6 0 1.584014 1.367063 -0.037880 4 6 0 2.732406 0.788410 -0.689141 5 1 0 3.646781 -1.073190 -0.104091 6 1 0 2.794402 -1.187450 -1.703828 7 1 0 3.677320 1.059722 -0.141819 8 1 0 2.833768 1.137433 -1.748417 9 6 0 1.156637 -0.734049 1.278705 10 1 0 0.147083 -1.084988 1.610367 11 1 0 1.897630 -0.997708 2.083251 12 6 0 1.176857 0.852894 1.244846 13 1 0 0.175681 1.243477 1.557103 14 1 0 1.921823 1.131607 2.040593 15 1 0 1.018583 2.161712 -0.536970 16 1 0 0.956199 -2.110524 -0.447018 17 6 0 -0.665620 -0.647453 -1.318647 18 1 0 -1.078238 -1.317978 -0.565385 19 6 0 -0.645754 0.711335 -1.348145 20 1 0 -1.038392 1.425723 -0.625127 21 6 0 -0.077017 1.132035 -2.662003 22 6 0 -0.110007 -1.141140 -2.612571 23 8 0 0.230293 -0.025961 -3.405718 24 8 0 0.163506 2.203082 -3.191427 25 8 0 0.099135 -2.240694 -3.094780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441472 0.000000 3 C 2.514317 2.680372 0.000000 4 C 1.583462 2.514429 1.441452 0.000000 5 H 1.125176 2.118416 3.195970 2.154976 0.000000 6 H 1.119943 2.130677 3.281152 2.222039 1.816250 7 H 2.155143 3.193360 2.118298 1.125181 2.133465 8 H 2.221732 3.283520 2.130857 1.119891 2.872568 9 C 2.482786 1.440624 2.516092 2.945055 2.868442 10 H 3.433944 2.131476 3.285429 3.934623 3.897101 11 H 2.866372 2.118684 3.192129 3.401944 2.801731 12 C 2.946579 2.515954 1.440671 2.482780 3.410272 13 H 3.934048 3.283025 2.131349 3.433590 4.491665 14 H 3.407968 3.194749 2.118868 2.868148 3.526511 15 H 3.407237 3.557425 1.095569 2.201432 4.190394 16 H 2.201376 1.095573 3.557409 3.408424 2.903944 17 C 3.440939 2.667847 3.280167 3.742267 4.500356 18 H 3.823593 2.687753 3.817760 4.355823 4.753790 19 C 3.740632 3.280726 2.668078 3.442702 4.812282 20 H 4.355214 3.819338 2.687994 3.824811 5.335437 21 C 3.934835 3.973631 3.114528 3.450090 5.027186 22 C 3.446804 3.112750 3.973641 3.937265 4.517803 23 O 3.778556 3.886615 3.887854 3.782005 4.865164 24 O 4.677249 4.956658 3.558318 3.855124 5.691995 25 O 3.851429 3.555582 4.956350 4.679390 4.784671 6 7 8 9 10 6 H 0.000000 7 H 2.875622 0.000000 8 H 2.325643 1.816253 0.000000 9 C 3.432689 3.404313 3.934295 0.000000 10 H 4.242958 4.486926 4.841370 1.119088 0.000000 11 H 3.896431 3.514434 4.485182 1.125114 1.815393 12 C 3.933718 2.866693 3.433065 1.587433 2.224731 13 H 4.837435 3.896354 4.243010 2.224947 2.329249 14 H 4.490001 2.801759 3.897213 2.155610 2.871949 15 H 3.966355 2.905066 2.410736 3.420697 3.988939 16 H 2.410525 4.189046 3.970910 2.216524 2.437053 17 C 3.523026 4.812536 3.951739 3.174013 3.071001 18 H 4.038618 5.333685 4.767851 2.955724 2.507906 19 C 3.945449 4.501729 3.528293 3.498298 3.550798 20 H 4.762623 4.754522 4.042093 3.620406 3.564611 21 C 3.813549 4.522345 3.050794 4.531374 4.818564 22 C 3.043608 5.029140 3.821579 4.112437 4.231129 23 O 3.289398 4.869676 3.298214 4.827351 5.127336 24 O 4.542056 4.791061 3.216860 5.440140 5.819700 25 O 3.210690 5.693516 4.550016 4.745066 4.845241 11 12 13 14 15 11 H 0.000000 12 C 2.155728 0.000000 13 H 2.874865 1.119113 0.000000 14 H 2.129879 1.125108 1.815294 0.000000 15 H 4.197644 2.216512 2.436962 2.919039 0.000000 16 H 2.920087 3.419494 3.984348 4.199054 4.273638 17 C 4.273855 3.495320 3.543069 4.598305 3.367338 18 H 3.996703 3.615948 3.555041 4.668185 4.062722 19 C 4.600446 3.172626 3.065681 4.272310 2.351939 20 H 4.672103 2.955040 2.503860 3.994426 2.186458 21 C 5.563494 4.112613 4.228135 5.109772 2.603140 22 C 5.109004 4.529002 4.811880 5.562881 4.060870 23 O 5.818340 4.826605 5.122895 5.819239 3.692835 24 O 6.408936 4.746620 4.844536 5.622612 2.789087 25 O 5.620640 5.437290 5.812513 6.408327 5.173872 16 17 18 19 20 16 H 0.000000 17 C 2.351726 0.000000 18 H 2.186567 1.089615 0.000000 19 C 3.367666 1.359253 2.217626 0.000000 20 H 4.063884 2.217653 2.744640 1.089619 0.000000 21 C 4.060527 2.305999 3.376509 1.492203 2.271422 22 C 2.601177 1.492204 2.271501 2.305962 3.376480 23 O 3.691375 2.354735 3.383645 2.354712 3.383583 24 O 5.173717 3.510029 4.564635 2.505574 2.938493 25 O 2.786063 2.505577 2.938614 3.509995 4.564620 21 22 23 24 25 21 C 0.000000 22 C 2.273951 0.000000 23 O 1.410144 1.410145 0.000000 24 O 1.218722 3.404953 2.240316 0.000000 25 O 3.404941 1.218722 2.240296 4.445293 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.356264 0.790881 1.455593 2 6 0 1.420404 1.339874 0.124302 3 6 0 1.420821 -1.340498 0.123359 4 6 0 1.359299 -0.792577 1.455193 5 1 0 2.274944 1.067382 2.043467 6 1 0 0.461246 1.160311 2.018387 7 1 0 2.281132 -1.066070 2.039539 8 1 0 0.467686 -1.165322 2.021094 9 6 0 2.371143 0.793957 -0.810293 10 1 0 2.200604 1.166546 -1.851663 11 1 0 3.422113 1.063670 -0.512640 12 6 0 2.369455 -0.793473 -0.812797 13 1 0 2.194450 -1.162693 -1.854653 14 1 0 3.420973 -1.066197 -0.519879 15 1 0 0.728169 -2.137147 -0.169648 16 1 0 0.728014 2.136491 -0.169429 17 6 0 -0.770587 0.679228 -1.247017 18 1 0 -0.297257 1.371464 -1.942739 19 6 0 -0.771317 -0.680024 -1.246659 20 1 0 -0.299012 -1.373175 -1.942173 21 6 0 -1.674941 -1.136632 -0.150464 22 6 0 -1.673535 1.137319 -0.150882 23 8 0 -2.210007 0.000792 0.488660 24 8 0 -2.022974 -2.222017 0.280925 25 8 0 -2.020157 2.223275 0.280206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501596 0.7172060 0.5889114 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0772453278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000112 0.000084 -0.000075 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699430989886E-02 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009660 0.000010647 -0.000006789 2 6 -0.000004890 -0.000006889 -0.000001220 3 6 0.000010887 0.000006623 0.000007686 4 6 0.000002713 -0.000007250 -0.000000119 5 1 0.000001250 0.000000496 -0.000002558 6 1 0.000002865 0.000006236 -0.000001842 7 1 -0.000001381 -0.000002620 0.000002988 8 1 -0.000000596 0.000001820 -0.000012452 9 6 -0.000008547 0.000006123 0.000002129 10 1 -0.000001024 -0.000000012 -0.000001756 11 1 -0.000001931 -0.000000326 0.000001459 12 6 -0.000010523 -0.000000576 0.000003590 13 1 0.000001425 0.000002071 0.000002590 14 1 0.000003151 -0.000002128 -0.000002313 15 1 -0.000008146 -0.000010147 -0.000008116 16 1 -0.000001508 -0.000005977 0.000008332 17 6 0.000020555 -0.000015868 0.000002154 18 1 -0.000003555 -0.000004124 -0.000001931 19 6 -0.000014498 0.000028844 -0.000007403 20 1 0.000004403 -0.000000435 0.000005068 21 6 0.000009388 0.000003433 0.000007655 22 6 -0.000011594 0.000001815 -0.000007354 23 8 0.000008396 -0.000001309 0.000009618 24 8 -0.000004779 -0.000003536 0.000001814 25 8 -0.000001722 -0.000006910 -0.000001229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028844 RMS 0.000007236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019940 RMS 0.000003542 Search for a saddle point. Step number 136 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 93 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 132 133 134 135 136 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00221 0.00011 0.00203 0.00276 0.00379 Eigenvalues --- 0.00823 0.01084 0.01420 0.01495 0.01943 Eigenvalues --- 0.02066 0.02183 0.02592 0.03094 0.03330 Eigenvalues --- 0.03669 0.03719 0.03837 0.03954 0.04230 Eigenvalues --- 0.04501 0.04598 0.04810 0.05172 0.05369 Eigenvalues --- 0.06037 0.06187 0.06378 0.06596 0.06928 Eigenvalues --- 0.07516 0.07586 0.08362 0.08826 0.09600 Eigenvalues --- 0.10628 0.12171 0.12952 0.14420 0.14537 Eigenvalues --- 0.16642 0.18116 0.19113 0.25148 0.27391 Eigenvalues --- 0.28756 0.31521 0.31686 0.31956 0.32252 Eigenvalues --- 0.33052 0.33669 0.34594 0.35071 0.35339 Eigenvalues --- 0.35527 0.35871 0.37724 0.37761 0.38911 Eigenvalues --- 0.39679 0.45165 0.46530 0.47615 0.47759 Eigenvalues --- 0.59337 0.69648 1.18395 1.19326 Eigenvectors required to have negative eigenvalues: R7 R11 A12 D41 D5 1 0.47005 0.39529 -0.17257 0.15991 -0.15986 D51 D78 D23 D40 D49 1 -0.15952 -0.15500 0.14601 0.14035 -0.13910 RFO step: Lambda0=5.059130458D-11 Lambda=-2.44878070D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053124 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72399 0.00002 0.00000 0.00002 0.00002 2.72401 R2 2.99231 -0.00001 0.00000 -0.00004 -0.00004 2.99226 R3 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 R4 2.11639 0.00000 0.00000 0.00000 0.00000 2.11638 R5 2.72238 0.00001 0.00000 0.00004 0.00004 2.72242 R6 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 R7 5.04150 0.00000 0.00000 -0.00012 -0.00012 5.04138 R8 2.72395 0.00000 0.00000 0.00004 0.00004 2.72399 R9 2.72247 0.00001 0.00000 0.00002 0.00002 2.72249 R10 2.07032 0.00000 0.00000 0.00000 0.00000 2.07033 R11 5.04194 -0.00001 0.00000 -0.00055 -0.00055 5.04139 R12 2.12628 0.00000 0.00000 0.00000 0.00000 2.12629 R13 2.11629 0.00001 0.00000 0.00003 0.00003 2.11632 R14 2.11477 0.00000 0.00000 0.00000 0.00000 2.11477 R15 2.12616 0.00000 0.00000 0.00000 0.00000 2.12616 R16 2.99981 0.00000 0.00000 -0.00005 -0.00005 2.99976 R17 2.11482 0.00000 0.00000 0.00000 0.00000 2.11481 R18 2.12615 0.00000 0.00000 0.00001 0.00001 2.12615 R19 2.05907 0.00000 0.00000 0.00000 0.00000 2.05908 R20 2.56862 0.00002 0.00000 0.00006 0.00006 2.56868 R21 2.81986 0.00000 0.00000 -0.00001 -0.00001 2.81984 R22 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R23 2.81986 -0.00001 0.00000 -0.00003 -0.00003 2.81983 R24 2.66479 0.00000 0.00000 -0.00001 -0.00001 2.66478 R25 2.30305 0.00000 0.00000 0.00001 0.00001 2.30306 R26 2.66479 0.00000 0.00000 0.00001 0.00001 2.66480 R27 2.30305 0.00001 0.00000 0.00000 0.00000 2.30305 A1 1.96117 0.00000 0.00000 -0.00004 -0.00004 1.96113 A2 1.93116 0.00000 0.00000 -0.00003 -0.00003 1.93113 A3 1.95416 0.00000 0.00000 0.00006 0.00006 1.95422 A4 1.81760 0.00000 0.00000 0.00006 0.00006 1.81766 A5 1.90871 0.00000 0.00000 -0.00004 -0.00004 1.90867 A6 1.88482 0.00000 0.00000 -0.00001 -0.00001 1.88480 A7 2.07624 0.00000 0.00000 -0.00002 -0.00002 2.07622 A8 2.09027 0.00000 0.00000 0.00008 0.00008 2.09035 A9 1.92183 0.00000 0.00000 0.00026 0.00026 1.92209 A10 2.11611 0.00000 0.00000 -0.00007 -0.00007 2.11605 A11 1.68573 0.00000 0.00000 -0.00027 -0.00027 1.68546 A12 1.07381 0.00000 0.00000 -0.00006 -0.00006 1.07375 A13 2.07620 0.00000 0.00000 0.00002 0.00002 2.07622 A14 2.09039 0.00000 0.00000 0.00005 0.00005 2.09044 A15 1.92333 0.00000 0.00000 -0.00004 -0.00004 1.92329 A16 2.11603 0.00000 0.00000 -0.00006 -0.00006 2.11597 A17 1.68439 0.00000 0.00000 0.00000 0.00000 1.68439 A18 1.07381 0.00000 0.00000 0.00016 0.00016 1.07398 A19 1.96106 0.00000 0.00000 0.00005 0.00005 1.96111 A20 1.81780 0.00000 0.00000 -0.00001 -0.00001 1.81779 A21 1.90836 0.00000 0.00000 0.00002 0.00002 1.90837 A22 1.93102 0.00000 0.00000 0.00000 0.00000 1.93101 A23 1.95449 0.00000 0.00000 -0.00002 -0.00002 1.95447 A24 1.88488 0.00000 0.00000 -0.00003 -0.00003 1.88485 A25 1.95730 0.00000 0.00000 -0.00002 -0.00002 1.95728 A26 1.93263 0.00000 0.00000 -0.00001 -0.00001 1.93262 A27 1.95980 0.00000 0.00000 0.00000 0.00000 1.95980 A28 1.88464 0.00000 0.00000 -0.00003 -0.00003 1.88461 A29 1.90849 0.00000 0.00000 0.00006 0.00006 1.90855 A30 1.81433 0.00000 0.00000 -0.00001 -0.00001 1.81432 A31 1.95992 0.00000 0.00000 0.00001 0.00001 1.95993 A32 1.95703 0.00000 0.00000 0.00001 0.00001 1.95705 A33 1.93284 0.00000 0.00000 -0.00005 -0.00005 1.93279 A34 1.90875 0.00000 0.00000 0.00000 0.00000 1.90875 A35 1.81419 0.00000 0.00000 0.00001 0.00001 1.81420 A36 1.88447 0.00000 0.00000 0.00001 0.00001 1.88448 A37 1.38383 0.00000 0.00000 -0.00003 -0.00003 1.38381 A38 1.82135 0.00000 0.00000 -0.00007 -0.00007 1.82128 A39 1.61416 0.00000 0.00000 0.00026 0.00026 1.61442 A40 2.25972 0.00000 0.00000 0.00003 0.00003 2.25974 A41 2.13750 0.00000 0.00000 -0.00003 -0.00003 2.13747 A42 1.88228 0.00000 0.00000 -0.00001 -0.00001 1.88227 A43 1.82063 0.00000 0.00000 0.00009 0.00009 1.82071 A44 1.38386 0.00000 0.00000 0.00009 0.00009 1.38395 A45 1.61539 -0.00001 0.00000 -0.00019 -0.00019 1.61520 A46 2.25976 0.00000 0.00000 -0.00001 -0.00001 2.25975 A47 1.88232 0.00000 0.00000 -0.00001 -0.00001 1.88232 A48 2.13737 0.00000 0.00000 0.00002 0.00002 2.13739 A49 1.89221 0.00000 0.00000 0.00001 0.00001 1.89223 A50 2.35390 0.00000 0.00000 -0.00002 -0.00002 2.35387 A51 2.03708 0.00000 0.00000 0.00001 0.00001 2.03709 A52 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A53 2.35390 0.00000 0.00000 -0.00001 -0.00001 2.35390 A54 2.03704 0.00001 0.00000 0.00000 0.00000 2.03705 A55 1.87568 0.00001 0.00000 0.00000 0.00000 1.87568 D1 -0.79845 0.00000 0.00000 -0.00060 -0.00060 -0.79904 D2 2.30753 0.00000 0.00000 -0.00070 -0.00070 2.30683 D3 1.12165 0.00000 0.00000 -0.00077 -0.00077 1.12088 D4 1.22503 0.00000 0.00000 -0.00056 -0.00056 1.22446 D5 -1.95218 0.00000 0.00000 -0.00067 -0.00067 -1.95285 D6 -3.13806 0.00000 0.00000 -0.00074 -0.00074 -3.13880 D7 -2.95462 0.00000 0.00000 -0.00056 -0.00056 -2.95518 D8 0.15135 0.00000 0.00000 -0.00066 -0.00066 0.15069 D9 -1.03452 0.00000 0.00000 -0.00073 -0.00073 -1.03526 D10 -0.00355 0.00000 0.00000 0.00103 0.00103 -0.00251 D11 2.08715 0.00000 0.00000 0.00105 0.00105 2.08820 D12 -2.18497 0.00000 0.00000 0.00101 0.00101 -2.18396 D13 -2.09435 0.00000 0.00000 0.00105 0.00105 -2.09330 D14 -0.00365 0.00000 0.00000 0.00106 0.00106 -0.00259 D15 2.00740 0.00000 0.00000 0.00103 0.00103 2.00843 D16 2.17779 0.00000 0.00000 0.00106 0.00106 2.17885 D17 -2.01469 0.00000 0.00000 0.00107 0.00107 -2.01363 D18 -0.00364 0.00000 0.00000 0.00104 0.00104 -0.00260 D19 2.95888 0.00000 0.00000 -0.00034 -0.00034 2.95855 D20 -1.21783 0.00000 0.00000 -0.00039 -0.00039 -1.21822 D21 0.80165 0.00000 0.00000 -0.00040 -0.00040 0.80125 D22 -0.14655 0.00000 0.00000 -0.00023 -0.00023 -0.14678 D23 1.95992 0.00000 0.00000 -0.00029 -0.00029 1.95963 D24 -2.30378 0.00000 0.00000 -0.00030 -0.00030 -2.30408 D25 0.91064 0.00000 0.00000 -0.00046 -0.00046 0.91018 D26 3.01711 0.00000 0.00000 -0.00051 -0.00051 3.01660 D27 -1.24659 0.00000 0.00000 -0.00052 -0.00052 -1.24711 D28 3.01189 0.00000 0.00000 -0.00035 -0.00035 3.01155 D29 -1.03249 0.00000 0.00000 -0.00032 -0.00032 -1.03282 D30 0.87222 0.00000 0.00000 -0.00027 -0.00027 0.87196 D31 -1.10448 0.00000 0.00000 -0.00041 -0.00041 -1.10490 D32 1.13431 0.00000 0.00000 -0.00039 -0.00039 1.13393 D33 3.03903 0.00000 0.00000 -0.00033 -0.00033 3.03870 D34 1.02653 0.00000 0.00000 -0.00032 -0.00032 1.02621 D35 -3.01786 0.00000 0.00000 -0.00030 -0.00030 -3.01815 D36 -1.11314 0.00000 0.00000 -0.00024 -0.00024 -1.11338 D37 0.80224 0.00000 0.00000 -0.00061 -0.00061 0.80163 D38 -1.22133 0.00000 0.00000 -0.00062 -0.00062 -1.22195 D39 2.95811 0.00000 0.00000 -0.00057 -0.00057 2.95754 D40 -2.30378 0.00000 0.00000 -0.00078 -0.00078 -2.30456 D41 1.95584 0.00000 0.00000 -0.00079 -0.00079 1.95505 D42 -0.14791 0.00000 0.00000 -0.00074 -0.00074 -0.14865 D43 -1.11718 0.00000 0.00000 -0.00060 -0.00060 -1.11778 D44 -3.14075 0.00000 0.00000 -0.00061 -0.00061 -3.14136 D45 1.03869 0.00000 0.00000 -0.00056 -0.00056 1.03813 D46 -0.79797 0.00000 0.00000 -0.00039 -0.00039 -0.79836 D47 -2.95543 0.00000 0.00000 -0.00040 -0.00040 -2.95583 D48 1.22155 0.00000 0.00000 -0.00039 -0.00039 1.22115 D49 2.30751 0.00000 0.00000 -0.00021 -0.00021 2.30730 D50 0.15005 0.00000 0.00000 -0.00023 -0.00023 0.14982 D51 -1.95616 -0.00001 0.00000 -0.00022 -0.00022 -1.95638 D52 1.25115 0.00000 0.00000 -0.00042 -0.00042 1.25073 D53 -0.90631 0.00000 0.00000 -0.00044 -0.00044 -0.90675 D54 -3.01252 0.00000 0.00000 -0.00043 -0.00043 -3.01295 D55 1.03377 0.00000 0.00000 -0.00046 -0.00046 1.03331 D56 -3.01054 0.00000 0.00000 -0.00046 -0.00046 -3.01100 D57 -0.87125 0.00000 0.00000 -0.00040 -0.00040 -0.87165 D58 -1.13287 0.00000 0.00000 -0.00046 -0.00046 -1.13333 D59 1.10601 0.00000 0.00000 -0.00046 -0.00046 1.10555 D60 -3.03789 0.00000 0.00000 -0.00041 -0.00041 -3.03830 D61 3.01863 0.00000 0.00000 -0.00035 -0.00035 3.01828 D62 -1.02568 0.00000 0.00000 -0.00035 -0.00035 -1.02603 D63 1.11361 0.00000 0.00000 -0.00030 -0.00030 1.11331 D64 -0.00348 0.00000 0.00000 0.00085 0.00085 -0.00263 D65 2.18072 0.00000 0.00000 0.00087 0.00087 2.18159 D66 -2.09354 0.00000 0.00000 0.00089 0.00089 -2.09264 D67 -2.18774 0.00000 0.00000 0.00083 0.00083 -2.18691 D68 -0.00354 0.00000 0.00000 0.00085 0.00085 -0.00269 D69 2.00539 0.00000 0.00000 0.00087 0.00087 2.00626 D70 2.08636 0.00000 0.00000 0.00083 0.00083 2.08720 D71 -2.01263 0.00000 0.00000 0.00086 0.00086 -2.01177 D72 -0.00370 0.00000 0.00000 0.00088 0.00088 -0.00282 D73 -0.00092 0.00000 0.00000 0.00046 0.00046 -0.00046 D74 -1.53338 0.00000 0.00000 0.00027 0.00027 -1.53311 D75 1.70075 0.00000 0.00000 0.00028 0.00028 1.70102 D76 1.53208 0.00000 0.00000 0.00038 0.00038 1.53245 D77 -0.00038 0.00000 0.00000 0.00019 0.00019 -0.00019 D78 -3.04944 0.00000 0.00000 0.00019 0.00019 -3.04925 D79 -1.70149 0.00000 0.00000 0.00020 0.00020 -1.70129 D80 3.04924 0.00000 0.00000 0.00001 0.00001 3.04925 D81 0.00018 -0.00001 0.00000 0.00001 0.00001 0.00019 D82 -1.85436 0.00001 0.00000 -0.00002 -0.00002 -1.85438 D83 1.28521 0.00000 0.00000 -0.00003 -0.00003 1.28518 D84 3.05216 0.00000 0.00000 -0.00016 -0.00016 3.05200 D85 -0.09146 0.00000 0.00000 -0.00017 -0.00017 -0.09162 D86 -0.00530 0.00001 0.00000 0.00000 0.00000 -0.00530 D87 3.13427 0.00000 0.00000 0.00000 0.00000 3.13426 D88 1.85373 0.00000 0.00000 0.00000 0.00000 1.85373 D89 -1.28584 0.00000 0.00000 -0.00004 -0.00004 -1.28588 D90 0.00500 0.00000 0.00000 -0.00003 -0.00003 0.00497 D91 -3.13457 0.00000 0.00000 -0.00006 -0.00006 -3.13463 D92 -3.05196 0.00000 0.00000 -0.00002 -0.00002 -3.05198 D93 0.09166 0.00000 0.00000 -0.00006 -0.00006 0.09160 D94 -0.00824 0.00000 0.00000 0.00003 0.00003 -0.00821 D95 3.13175 0.00000 0.00000 0.00006 0.00006 3.13181 D96 0.00834 0.00000 0.00000 -0.00002 -0.00002 0.00832 D97 -3.13164 0.00000 0.00000 -0.00001 -0.00001 -3.13166 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002255 0.001800 NO RMS Displacement 0.000531 0.001200 YES Predicted change in Energy=-1.221824D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.708523 -0.794759 -0.658136 2 6 0 1.545501 -1.312532 0.018005 3 6 0 1.584005 1.366971 -0.038175 4 6 0 2.732257 0.788188 -0.689610 5 1 0 3.646825 -1.072828 -0.102898 6 1 0 2.795463 -1.188196 -1.703085 7 1 0 3.677352 1.060070 -0.142883 8 1 0 2.833066 1.136641 -1.749144 9 6 0 1.156239 -0.733919 1.278617 10 1 0 0.146408 -1.084531 1.609788 11 1 0 1.896731 -0.997818 2.083548 12 6 0 1.177070 0.852986 1.244706 13 1 0 0.176159 1.243969 1.557306 14 1 0 1.922445 1.131445 2.040164 15 1 0 1.018561 2.161696 -0.537134 16 1 0 0.956289 -2.110594 -0.446977 17 6 0 -0.665434 -0.647667 -1.318699 18 1 0 -1.078011 -1.318490 -0.565678 19 6 0 -0.645764 0.711163 -1.347810 20 1 0 -1.038437 1.425276 -0.624539 21 6 0 -0.077230 1.132305 -2.661598 22 6 0 -0.109871 -1.140890 -2.612815 23 8 0 0.230199 -0.025427 -3.405667 24 8 0 0.163029 2.203551 -3.190748 25 8 0 0.099387 -2.240275 -3.095360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441484 0.000000 3 C 2.514353 2.680369 0.000000 4 C 1.583438 2.514386 1.441471 0.000000 5 H 1.125177 2.118405 3.195628 2.155005 0.000000 6 H 1.119941 2.130731 3.281529 2.221986 1.816239 7 H 2.155112 3.193731 2.118313 1.125182 2.133492 8 H 2.221737 3.283152 2.130873 1.119908 2.872992 9 C 2.482800 1.440645 2.516082 2.945261 2.868181 10 H 3.433931 2.131483 3.285169 3.934581 3.896967 11 H 2.866543 2.118696 3.192450 3.402694 2.801607 12 C 2.946391 2.515950 1.440681 2.482818 3.409470 13 H 3.934141 3.283328 2.131366 3.433658 4.491030 14 H 3.407199 3.194407 2.118846 2.867976 3.524915 15 H 3.407527 3.557542 1.095571 2.201483 4.190284 16 H 2.201438 1.095574 3.557331 3.408206 2.904192 17 C 3.441158 2.667781 3.280014 3.741890 4.500502 18 H 3.823700 2.687664 3.817891 4.355640 4.753798 19 C 3.740948 3.280615 2.667790 3.442410 4.812354 20 H 4.355386 3.819056 2.687829 3.824689 5.335196 21 C 3.935461 3.973758 3.114019 3.449691 5.027738 22 C 3.447306 3.113026 3.973330 3.936719 4.518527 23 O 3.779271 3.886926 3.887360 3.781433 4.866073 24 O 4.677983 4.956830 3.557774 3.854851 5.692655 25 O 3.851904 3.555980 4.956076 4.678806 4.785611 6 7 8 9 10 6 H 0.000000 7 H 2.875180 0.000000 8 H 2.325597 1.816248 0.000000 9 C 3.432778 3.405154 3.934219 0.000000 10 H 4.243037 4.487620 4.840885 1.119090 0.000000 11 H 3.896479 3.516036 4.485774 1.125116 1.815378 12 C 3.933839 2.867001 3.433063 1.587404 2.224752 13 H 4.838008 3.896513 4.243028 2.224920 2.329282 14 H 4.489410 2.801872 3.897194 2.155600 2.872295 15 H 3.967190 2.904855 2.410838 3.420599 3.988473 16 H 2.410639 4.189244 3.970197 2.216503 2.437005 17 C 3.523880 4.812349 3.950765 3.173639 3.070176 18 H 4.039118 5.333834 4.767052 2.955507 2.507308 19 C 3.946622 4.501435 3.527657 3.497656 3.549570 20 H 4.763641 4.754369 4.041854 3.619493 3.563034 21 C 3.815211 4.521728 3.049986 4.530952 4.817584 22 C 3.044801 5.028702 3.820203 4.112408 4.230748 23 O 3.291109 4.868976 3.296876 4.827217 5.126745 24 O 4.543875 4.790354 3.216461 5.439708 5.818670 25 O 3.211561 5.693086 4.548500 4.745283 4.845242 11 12 13 14 15 11 H 0.000000 12 C 2.155700 0.000000 13 H 2.874527 1.119111 0.000000 14 H 2.129860 1.125112 1.815304 0.000000 15 H 4.197819 2.216485 2.436913 2.919057 0.000000 16 H 2.919976 3.419553 3.984827 4.198827 4.273695 17 C 4.273474 3.495401 3.543723 4.598296 3.367374 18 H 3.996288 3.616378 3.556150 4.668547 4.063019 19 C 4.599904 3.172378 3.065802 4.272085 2.351855 20 H 4.671223 2.954668 2.503710 3.994221 2.186594 21 C 5.563304 4.112237 4.227981 5.109331 2.602642 22 C 5.109084 4.529042 4.812408 5.562736 4.060651 23 O 5.818450 4.826401 5.123026 5.818860 3.692358 24 O 6.408798 4.746110 4.844068 5.622046 2.788432 25 O 5.620963 5.437447 5.813187 6.408248 5.173659 16 17 18 19 20 16 H 0.000000 17 C 2.351604 0.000000 18 H 2.186298 1.089617 0.000000 19 C 3.367549 1.359284 2.217670 0.000000 20 H 4.063599 2.217675 2.744683 1.089619 0.000000 21 C 4.060677 2.306005 3.376513 1.492189 2.271422 22 C 2.601514 1.492197 2.271477 2.305974 3.376490 23 O 3.691744 2.354735 3.383632 2.354709 3.383586 24 O 5.173915 3.510038 4.564641 2.505552 2.938479 25 O 2.786580 2.505568 2.938579 3.510009 4.564631 21 22 23 24 25 21 C 0.000000 22 C 2.273953 0.000000 23 O 1.410141 1.410149 0.000000 24 O 1.218726 3.404962 2.240323 0.000000 25 O 3.404943 1.218723 2.240302 4.445305 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.356975 0.791423 1.455393 2 6 0 1.420698 1.339905 0.123859 3 6 0 1.420385 -1.340463 0.123848 4 6 0 1.358766 -0.792014 1.455481 5 1 0 2.276243 1.067451 2.042570 6 1 0 0.462607 1.161684 2.018671 7 1 0 2.280148 -1.066036 2.040290 8 1 0 0.466640 -1.163908 2.021167 9 6 0 2.370947 0.793387 -0.810916 10 1 0 2.199852 1.165358 -1.852418 11 1 0 3.422074 1.063310 -0.514001 12 6 0 2.369292 -0.794016 -0.812385 13 1 0 2.194629 -1.163918 -1.854055 14 1 0 3.420714 -1.066544 -0.518929 15 1 0 0.727732 -2.137185 -0.168970 16 1 0 0.728347 2.136510 -0.169999 17 6 0 -0.770521 0.679261 -1.246967 18 1 0 -0.297331 1.371524 -1.942760 19 6 0 -0.771166 -0.680024 -1.246561 20 1 0 -0.298771 -1.373158 -1.942031 21 6 0 -1.674829 -1.136633 -0.150418 22 6 0 -1.673554 1.137320 -0.150899 23 8 0 -2.209982 0.000774 0.488655 24 8 0 -2.022856 -2.222036 0.280940 25 8 0 -2.020267 2.223268 0.280138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501482 0.7172356 0.5889333 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0798534530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 -0.000010 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699432686059E-02 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001092 0.000003709 -0.000002881 2 6 -0.000013972 0.000001167 -0.000002634 3 6 0.000004797 0.000002961 0.000009032 4 6 -0.000003524 -0.000002605 -0.000004016 5 1 0.000000597 0.000000126 -0.000000776 6 1 -0.000000575 0.000006137 0.000000084 7 1 -0.000001285 -0.000002138 0.000003438 8 1 -0.000003964 0.000003788 -0.000004348 9 6 0.000000512 0.000000586 -0.000001903 10 1 -0.000001363 0.000001022 -0.000002958 11 1 -0.000002671 -0.000001771 0.000002036 12 6 -0.000001763 0.000003439 0.000000338 13 1 0.000000982 0.000000623 0.000002416 14 1 0.000002030 -0.000000490 -0.000001636 15 1 -0.000000624 -0.000008134 -0.000011404 16 1 0.000009791 -0.000009389 0.000005268 17 6 0.000017810 0.000007103 -0.000000816 18 1 -0.000002232 0.000000894 -0.000000541 19 6 -0.000009030 -0.000001933 0.000004497 20 1 0.000002604 -0.000001559 0.000003134 21 6 0.000008155 0.000007288 0.000001750 22 6 -0.000009761 0.000003624 -0.000004462 23 8 0.000008660 -0.000002260 0.000008167 24 8 -0.000002586 -0.000006048 0.000000557 25 8 -0.000001494 -0.000006141 -0.000002342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017810 RMS 0.000005080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010829 RMS 0.000002644 Search for a saddle point. Step number 137 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 93 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 132 133 134 135 136 137 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00306 0.00006 0.00185 0.00272 0.00371 Eigenvalues --- 0.00801 0.01082 0.01410 0.01489 0.01939 Eigenvalues --- 0.02036 0.02159 0.02590 0.03094 0.03326 Eigenvalues --- 0.03668 0.03718 0.03836 0.03951 0.04212 Eigenvalues --- 0.04494 0.04589 0.04801 0.05171 0.05365 Eigenvalues --- 0.06036 0.06173 0.06378 0.06596 0.06928 Eigenvalues --- 0.07515 0.07585 0.08360 0.08815 0.09592 Eigenvalues --- 0.10619 0.12154 0.12949 0.14348 0.14533 Eigenvalues --- 0.16634 0.18099 0.19068 0.25103 0.27360 Eigenvalues --- 0.28754 0.31520 0.31685 0.31956 0.32243 Eigenvalues --- 0.33051 0.33669 0.34588 0.35068 0.35336 Eigenvalues --- 0.35522 0.35867 0.37706 0.37760 0.38908 Eigenvalues --- 0.39675 0.45147 0.46528 0.47610 0.47734 Eigenvalues --- 0.59335 0.69637 1.18381 1.19318 Eigenvectors required to have negative eigenvalues: R7 R11 D41 D51 A12 1 0.46559 0.42525 0.18694 -0.16927 -0.16833 D40 D78 D23 D49 D42 1 0.16709 -0.15740 0.15030 -0.14942 0.14835 RFO step: Lambda0=1.772112362D-09 Lambda=-4.64720164D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00195519 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72401 0.00000 0.00000 -0.00011 -0.00011 2.72390 R2 2.99226 0.00000 0.00000 0.00007 0.00007 2.99234 R3 2.12628 0.00000 0.00000 0.00000 0.00000 2.12627 R4 2.11638 0.00000 0.00000 -0.00004 -0.00004 2.11635 R5 2.72242 0.00000 0.00000 -0.00006 -0.00006 2.72236 R6 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 R7 5.04138 0.00000 0.00000 0.00192 0.00192 5.04329 R8 2.72399 -0.00001 0.00000 -0.00002 -0.00002 2.72397 R9 2.72249 0.00000 0.00000 -0.00013 -0.00013 2.72236 R10 2.07033 0.00000 0.00000 0.00001 0.00001 2.07034 R11 5.04139 -0.00001 0.00000 0.00061 0.00061 5.04200 R12 2.12629 0.00000 0.00000 -0.00001 -0.00001 2.12628 R13 2.11632 0.00000 0.00000 0.00001 0.00001 2.11633 R14 2.11477 0.00000 0.00000 0.00002 0.00002 2.11479 R15 2.12616 0.00000 0.00000 -0.00003 -0.00003 2.12613 R16 2.99976 0.00000 0.00000 0.00023 0.00023 2.99998 R17 2.11481 0.00000 0.00000 -0.00003 -0.00003 2.11479 R18 2.12615 0.00000 0.00000 -0.00001 -0.00001 2.12614 R19 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R20 2.56868 -0.00001 0.00000 -0.00014 -0.00014 2.56853 R21 2.81984 0.00000 0.00000 0.00000 0.00000 2.81984 R22 2.05908 0.00000 0.00000 0.00000 0.00000 2.05909 R23 2.81983 0.00000 0.00000 0.00008 0.00008 2.81991 R24 2.66478 0.00000 0.00000 0.00000 0.00000 2.66478 R25 2.30306 -0.00001 0.00000 -0.00001 -0.00001 2.30305 R26 2.66480 0.00000 0.00000 0.00001 0.00001 2.66480 R27 2.30305 0.00001 0.00000 -0.00002 -0.00002 2.30304 A1 1.96113 0.00000 0.00000 -0.00010 -0.00011 1.96103 A2 1.93113 0.00000 0.00000 -0.00007 -0.00007 1.93107 A3 1.95422 0.00000 0.00000 0.00015 0.00015 1.95437 A4 1.81766 0.00000 0.00000 0.00005 0.00006 1.81772 A5 1.90867 0.00000 0.00000 -0.00023 -0.00023 1.90844 A6 1.88480 0.00000 0.00000 0.00019 0.00019 1.88499 A7 2.07622 0.00000 0.00000 0.00004 0.00004 2.07626 A8 2.09035 0.00000 0.00000 -0.00021 -0.00021 2.09014 A9 1.92209 -0.00001 0.00000 0.00082 0.00082 1.92291 A10 2.11605 0.00000 0.00000 0.00015 0.00015 2.11620 A11 1.68546 0.00000 0.00000 -0.00074 -0.00074 1.68472 A12 1.07375 0.00000 0.00000 -0.00065 -0.00065 1.07310 A13 2.07622 0.00000 0.00000 0.00013 0.00013 2.07635 A14 2.09044 -0.00001 0.00000 -0.00029 -0.00029 2.09015 A15 1.92329 0.00000 0.00000 -0.00116 -0.00116 1.92213 A16 2.11597 0.00000 0.00000 0.00016 0.00016 2.11613 A17 1.68439 0.00000 0.00000 0.00097 0.00097 1.68536 A18 1.07398 0.00000 0.00000 0.00004 0.00004 1.07402 A19 1.96111 0.00000 0.00000 0.00013 0.00013 1.96124 A20 1.81779 0.00000 0.00000 -0.00021 -0.00020 1.81759 A21 1.90837 0.00000 0.00000 0.00022 0.00022 1.90860 A22 1.93101 0.00000 0.00000 0.00018 0.00018 1.93120 A23 1.95447 0.00000 0.00000 -0.00031 -0.00031 1.95417 A24 1.88485 0.00000 0.00000 -0.00002 -0.00002 1.88483 A25 1.95728 0.00000 0.00000 -0.00011 -0.00011 1.95717 A26 1.93262 0.00000 0.00000 0.00021 0.00021 1.93283 A27 1.95980 0.00000 0.00000 -0.00001 -0.00001 1.95979 A28 1.88461 0.00000 0.00000 -0.00005 -0.00005 1.88456 A29 1.90855 0.00000 0.00000 0.00008 0.00008 1.90863 A30 1.81432 0.00000 0.00000 -0.00012 -0.00012 1.81420 A31 1.95993 0.00000 0.00000 -0.00002 -0.00002 1.95991 A32 1.95705 0.00000 0.00000 0.00016 0.00016 1.95720 A33 1.93279 0.00000 0.00000 -0.00003 -0.00003 1.93276 A34 1.90875 0.00000 0.00000 -0.00023 -0.00023 1.90851 A35 1.81420 0.00000 0.00000 0.00000 0.00000 1.81420 A36 1.88448 0.00000 0.00000 0.00012 0.00012 1.88460 A37 1.38381 0.00000 0.00000 -0.00025 -0.00025 1.38355 A38 1.82128 0.00000 0.00000 -0.00060 -0.00060 1.82069 A39 1.61442 0.00000 0.00000 0.00033 0.00033 1.61475 A40 2.25974 0.00000 0.00000 -0.00006 -0.00006 2.25969 A41 2.13747 0.00000 0.00000 0.00005 0.00005 2.13752 A42 1.88227 0.00000 0.00000 0.00006 0.00006 1.88233 A43 1.82071 0.00000 0.00000 0.00051 0.00051 1.82123 A44 1.38395 0.00000 0.00000 -0.00009 -0.00009 1.38387 A45 1.61520 -0.00001 0.00000 -0.00069 -0.00069 1.61451 A46 2.25975 0.00000 0.00000 -0.00004 -0.00004 2.25971 A47 1.88232 0.00000 0.00000 -0.00001 -0.00001 1.88231 A48 2.13739 0.00000 0.00000 0.00007 0.00007 2.13746 A49 1.89223 0.00000 0.00000 -0.00004 -0.00004 1.89219 A50 2.35387 0.00000 0.00000 0.00006 0.00006 2.35393 A51 2.03709 0.00000 0.00000 -0.00002 -0.00002 2.03706 A52 1.89224 0.00000 0.00000 -0.00004 -0.00004 1.89220 A53 2.35390 0.00000 0.00000 0.00004 0.00004 2.35393 A54 2.03705 0.00000 0.00000 0.00000 0.00000 2.03705 A55 1.87568 0.00000 0.00000 0.00002 0.00002 1.87570 D1 -0.79904 0.00000 0.00000 -0.00245 -0.00245 -0.80150 D2 2.30683 0.00000 0.00000 -0.00320 -0.00320 2.30363 D3 1.12088 0.00000 0.00000 -0.00279 -0.00279 1.11809 D4 1.22446 0.00000 0.00000 -0.00249 -0.00249 1.22197 D5 -1.95285 0.00000 0.00000 -0.00324 -0.00324 -1.95609 D6 -3.13880 0.00000 0.00000 -0.00283 -0.00283 3.14156 D7 -2.95518 0.00000 0.00000 -0.00219 -0.00219 -2.95737 D8 0.15069 0.00000 0.00000 -0.00293 -0.00293 0.14776 D9 -1.03526 0.00000 0.00000 -0.00252 -0.00252 -1.03778 D10 -0.00251 0.00000 0.00000 0.00447 0.00447 0.00196 D11 2.08820 0.00000 0.00000 0.00463 0.00463 2.09283 D12 -2.18396 0.00000 0.00000 0.00461 0.00461 -2.17935 D13 -2.09330 0.00000 0.00000 0.00457 0.00457 -2.08873 D14 -0.00259 0.00000 0.00000 0.00473 0.00473 0.00214 D15 2.00843 0.00000 0.00000 0.00471 0.00471 2.01314 D16 2.17885 0.00000 0.00000 0.00442 0.00442 2.18327 D17 -2.01363 0.00000 0.00000 0.00458 0.00458 -2.00904 D18 -0.00260 0.00000 0.00000 0.00456 0.00456 0.00196 D19 2.95855 0.00000 0.00000 -0.00204 -0.00204 2.95650 D20 -1.21822 0.00000 0.00000 -0.00204 -0.00204 -1.22026 D21 0.80125 0.00000 0.00000 -0.00206 -0.00206 0.79919 D22 -0.14678 0.00000 0.00000 -0.00128 -0.00128 -0.14806 D23 1.95963 0.00000 0.00000 -0.00127 -0.00127 1.95836 D24 -2.30408 0.00000 0.00000 -0.00129 -0.00129 -2.30537 D25 0.91018 0.00000 0.00000 -0.00255 -0.00255 0.90763 D26 3.01660 0.00000 0.00000 -0.00255 -0.00255 3.01405 D27 -1.24711 0.00000 0.00000 -0.00256 -0.00256 -1.24968 D28 3.01155 0.00000 0.00000 -0.00039 -0.00039 3.01115 D29 -1.03282 0.00000 0.00000 -0.00047 -0.00047 -1.03329 D30 0.87196 0.00000 0.00000 -0.00040 -0.00039 0.87156 D31 -1.10490 0.00000 0.00000 -0.00042 -0.00042 -1.10532 D32 1.13393 0.00000 0.00000 -0.00050 -0.00050 1.13343 D33 3.03870 0.00000 0.00000 -0.00042 -0.00042 3.03828 D34 1.02621 0.00000 0.00000 0.00031 0.00031 1.02652 D35 -3.01815 0.00000 0.00000 0.00023 0.00023 -3.01792 D36 -1.11338 0.00000 0.00000 0.00031 0.00031 -1.11307 D37 0.80163 0.00000 0.00000 -0.00261 -0.00261 0.79901 D38 -1.22195 0.00000 0.00000 -0.00255 -0.00255 -1.22450 D39 2.95754 0.00000 0.00000 -0.00245 -0.00245 2.95509 D40 -2.30456 0.00000 0.00000 -0.00256 -0.00256 -2.30712 D41 1.95505 0.00000 0.00000 -0.00250 -0.00250 1.95255 D42 -0.14865 0.00000 0.00000 -0.00239 -0.00240 -0.15104 D43 -1.11778 0.00000 0.00000 -0.00309 -0.00309 -1.12088 D44 -3.14136 0.00000 0.00000 -0.00304 -0.00304 3.13879 D45 1.03813 0.00000 0.00000 -0.00293 -0.00293 1.03520 D46 -0.79836 0.00000 0.00000 -0.00188 -0.00188 -0.80023 D47 -2.95583 0.00000 0.00000 -0.00167 -0.00167 -2.95750 D48 1.22115 0.00000 0.00000 -0.00191 -0.00191 1.21924 D49 2.30730 0.00000 0.00000 -0.00194 -0.00194 2.30535 D50 0.14982 0.00000 0.00000 -0.00174 -0.00174 0.14808 D51 -1.95638 0.00000 0.00000 -0.00198 -0.00198 -1.95836 D52 1.25073 0.00000 0.00000 -0.00257 -0.00257 1.24816 D53 -0.90675 0.00000 0.00000 -0.00237 -0.00237 -0.90912 D54 -3.01295 0.00000 0.00000 -0.00261 -0.00261 -3.01556 D55 1.03331 0.00000 0.00000 -0.00028 -0.00028 1.03304 D56 -3.01100 0.00000 0.00000 -0.00035 -0.00036 -3.01135 D57 -0.87165 0.00000 0.00000 -0.00014 -0.00014 -0.87180 D58 -1.13333 0.00000 0.00000 -0.00048 -0.00048 -1.13380 D59 1.10555 0.00000 0.00000 -0.00055 -0.00055 1.10499 D60 -3.03830 0.00000 0.00000 -0.00034 -0.00034 -3.03864 D61 3.01828 0.00000 0.00000 -0.00010 -0.00010 3.01817 D62 -1.02603 0.00000 0.00000 -0.00018 -0.00018 -1.02622 D63 1.11331 0.00000 0.00000 0.00003 0.00003 1.11334 D64 -0.00263 0.00000 0.00000 0.00398 0.00398 0.00135 D65 2.18159 0.00000 0.00000 0.00399 0.00399 2.18558 D66 -2.09264 0.00000 0.00000 0.00402 0.00402 -2.08862 D67 -2.18691 0.00000 0.00000 0.00407 0.00407 -2.18284 D68 -0.00269 0.00000 0.00000 0.00408 0.00408 0.00139 D69 2.00626 0.00000 0.00000 0.00412 0.00412 2.01037 D70 2.08720 0.00000 0.00000 0.00415 0.00415 2.09135 D71 -2.01177 0.00000 0.00000 0.00417 0.00417 -2.00760 D72 -0.00282 0.00000 0.00000 0.00420 0.00420 0.00138 D73 -0.00046 0.00000 0.00000 0.00077 0.00077 0.00031 D74 -1.53311 0.00000 0.00000 0.00047 0.00047 -1.53264 D75 1.70102 0.00000 0.00000 0.00020 0.00020 1.70123 D76 1.53245 0.00000 0.00000 -0.00006 -0.00006 1.53239 D77 -0.00019 0.00000 0.00000 -0.00036 -0.00036 -0.00055 D78 -3.04925 0.00000 0.00000 -0.00063 -0.00063 -3.04987 D79 -1.70129 0.00000 0.00000 0.00060 0.00060 -1.70069 D80 3.04925 0.00000 0.00000 0.00031 0.00031 3.04956 D81 0.00019 0.00000 0.00000 0.00004 0.00004 0.00023 D82 -1.85438 0.00001 0.00000 0.00054 0.00054 -1.85384 D83 1.28518 0.00000 0.00000 0.00059 0.00059 1.28577 D84 3.05200 0.00000 0.00000 0.00063 0.00063 3.05263 D85 -0.09162 0.00000 0.00000 0.00068 0.00068 -0.09094 D86 -0.00530 0.00001 0.00000 0.00003 0.00003 -0.00527 D87 3.13426 0.00000 0.00000 0.00008 0.00008 3.13434 D88 1.85373 0.00000 0.00000 0.00021 0.00021 1.85394 D89 -1.28588 0.00000 0.00000 0.00049 0.00049 -1.28539 D90 0.00497 0.00000 0.00000 -0.00009 -0.00009 0.00488 D91 -3.13463 0.00000 0.00000 0.00018 0.00018 -3.13445 D92 -3.05198 0.00000 0.00000 -0.00033 -0.00033 -3.05231 D93 0.09160 0.00000 0.00000 -0.00006 -0.00006 0.09155 D94 -0.00821 0.00000 0.00000 0.00011 0.00011 -0.00810 D95 3.13181 0.00000 0.00000 -0.00011 -0.00011 3.13170 D96 0.00832 0.00000 0.00000 -0.00009 -0.00009 0.00824 D97 -3.13166 0.00000 0.00000 -0.00013 -0.00013 -3.13178 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.008697 0.001800 NO RMS Displacement 0.001955 0.001200 NO Predicted change in Energy=-2.234418D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.709492 -0.794920 -0.656431 2 6 0 1.545781 -1.312618 0.018452 3 6 0 1.583941 1.366922 -0.038205 4 6 0 2.731227 0.788024 -0.691215 5 1 0 3.646961 -1.070642 -0.098623 6 1 0 2.799017 -1.190206 -1.700442 7 1 0 3.677455 1.061945 -0.147486 8 1 0 2.828873 1.134660 -1.751647 9 6 0 1.155011 -0.733834 1.278480 10 1 0 0.143909 -1.082921 1.607410 11 1 0 1.893316 -0.999168 2.084927 12 6 0 1.178639 0.853165 1.245209 13 1 0 0.178987 1.245566 1.560004 14 1 0 1.926125 1.129927 2.039269 15 1 0 1.018029 2.161624 -0.536679 16 1 0 0.956895 -2.110321 -0.447554 17 6 0 -0.665784 -0.648225 -1.319470 18 1 0 -1.078069 -1.319573 -0.566756 19 6 0 -0.646193 0.710551 -1.347589 20 1 0 -1.038914 1.424081 -0.623766 21 6 0 -0.077327 1.132686 -2.660965 22 6 0 -0.109819 -1.140562 -2.613748 23 8 0 0.230462 -0.024521 -3.405702 24 8 0 0.163172 2.204287 -3.189272 25 8 0 0.099577 -2.239590 -3.097025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441424 0.000000 3 C 2.514485 2.680411 0.000000 4 C 1.583476 2.514280 1.441461 0.000000 5 H 1.125175 2.118305 3.193966 2.155081 0.000000 6 H 1.119922 2.130771 3.283040 2.221830 1.816350 7 H 2.154977 3.195327 2.118432 1.125176 2.133365 8 H 2.221943 3.281576 2.130654 1.119914 2.874910 9 C 2.482746 1.440611 2.516111 2.946219 2.866996 10 H 3.433677 2.131382 3.283819 3.934250 3.896417 11 H 2.867561 2.118809 3.194023 3.406335 2.801477 12 C 2.945494 2.516016 1.440613 2.482843 3.405808 13 H 3.934415 3.284632 2.131406 3.433840 4.488062 14 H 3.403748 3.192865 2.118762 2.867163 3.517721 15 H 3.408305 3.557675 1.095575 2.201296 4.189358 16 H 2.201251 1.095572 3.556961 3.407055 2.905019 17 C 3.442910 2.668796 3.280811 3.741283 4.502074 18 H 3.824778 2.688327 3.818759 4.355249 4.754684 19 C 3.742295 3.280858 2.668110 3.441482 4.812872 20 H 4.356097 3.818718 2.688032 3.824013 5.334495 21 C 3.937028 3.974074 3.113446 3.447707 5.028973 22 C 3.449503 3.114337 3.973628 3.935367 4.521519 23 O 3.781216 3.887684 3.886909 3.779218 4.868634 24 O 4.679132 4.956785 3.556542 3.852401 5.693334 25 O 3.854247 3.557665 4.956475 4.677600 4.789653 6 7 8 9 10 6 H 0.000000 7 H 2.873240 0.000000 8 H 2.325621 1.816235 0.000000 9 C 3.432930 3.408948 3.933796 0.000000 10 H 4.242994 4.490663 4.838384 1.119099 0.000000 11 H 3.896898 3.523493 4.488629 1.125102 1.815341 12 C 3.934190 2.868322 3.432733 1.587523 2.224923 13 H 4.840253 3.897244 4.242785 2.224838 2.329234 14 H 4.486691 2.802440 3.896924 2.155696 2.873933 15 H 3.970016 2.904017 2.410386 3.420124 3.986010 16 H 2.410343 4.189839 3.966719 2.216565 2.437083 17 C 3.527567 4.812686 3.946908 3.173636 3.067766 18 H 4.041507 5.335019 4.763552 2.955441 2.505241 19 C 3.950552 4.500851 3.524091 3.496688 3.545818 20 H 4.766911 4.754168 4.039264 3.617795 3.558409 21 C 3.819920 4.518957 3.045138 4.530097 4.814237 22 C 3.049249 5.027616 3.815201 4.112744 4.229170 23 O 3.296090 4.866019 3.291100 4.826953 5.124353 24 O 4.548283 4.786187 3.211982 5.438484 5.815004 25 O 3.215374 5.692198 4.543639 4.746186 4.844745 11 12 13 14 15 11 H 0.000000 12 C 2.155696 0.000000 13 H 2.872855 1.119096 0.000000 14 H 2.129837 1.125107 1.815367 0.000000 15 H 4.198757 2.216526 2.437054 2.919682 0.000000 16 H 2.919761 3.420067 3.987155 4.197964 4.273312 17 C 4.273415 3.497662 3.548443 4.600102 3.367972 18 H 3.995399 3.618941 3.561353 4.670824 4.063652 19 C 4.599393 3.173792 3.069407 4.273582 2.352196 20 H 4.669810 2.955765 2.506791 3.996215 2.186908 21 C 5.563428 4.112636 4.230250 5.109405 2.602135 22 C 5.109804 4.530631 4.816349 5.563340 4.060873 23 O 5.819109 4.827043 5.125818 5.818568 3.691989 24 O 6.408799 4.745664 4.845102 5.621378 2.787265 25 O 5.622168 5.439163 5.817261 6.408700 5.173935 16 17 18 19 20 16 H 0.000000 17 C 2.351818 0.000000 18 H 2.186451 1.089617 0.000000 19 C 3.367087 1.359208 2.217571 0.000000 20 H 4.062794 2.217585 2.744526 1.089622 0.000000 21 C 4.060283 2.305978 3.376503 1.492234 2.271506 22 C 2.602058 1.492197 2.271504 2.305965 3.376484 23 O 3.691734 2.354704 3.383641 2.354715 3.383627 24 O 5.173283 3.510008 4.564632 2.505617 2.938632 25 O 2.787723 2.505578 2.938629 3.509990 4.564609 21 22 23 24 25 21 C 0.000000 22 C 2.273971 0.000000 23 O 1.410141 1.410152 0.000000 24 O 1.218720 3.404962 2.240303 0.000000 25 O 3.404951 1.218714 2.240299 4.445289 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358885 0.792003 1.455354 2 6 0 1.421163 1.340211 0.123703 3 6 0 1.420385 -1.340199 0.123976 4 6 0 1.356888 -0.791471 1.455395 5 1 0 2.280069 1.065872 2.040532 6 1 0 0.466490 1.164135 2.020485 7 1 0 2.276153 -1.067488 2.042581 8 1 0 0.462508 -1.161482 2.018764 9 6 0 2.370236 0.793442 -0.812066 10 1 0 2.196578 1.163707 -1.853762 11 1 0 3.421681 1.064950 -0.517786 12 6 0 2.370498 -0.794081 -0.811121 13 1 0 2.198404 -1.165525 -1.852653 14 1 0 3.421630 -1.064886 -0.515063 15 1 0 0.727986 -2.136952 -0.169373 16 1 0 0.728022 2.136360 -0.169522 17 6 0 -0.771393 0.679736 -1.247042 18 1 0 -0.298374 1.372438 -1.942515 19 6 0 -0.771134 -0.679472 -1.246969 20 1 0 -0.298241 -1.372088 -1.942620 21 6 0 -1.674256 -1.136957 -0.150684 22 6 0 -1.674405 1.137014 -0.150632 23 8 0 -2.209887 -0.000028 0.488840 24 8 0 -2.021375 -2.222656 0.280643 25 8 0 -2.021752 2.222633 0.280698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501148 0.7171512 0.5888850 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0712437636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000010 -0.000105 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699432594217E-02 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016849 0.000003494 -0.000001534 2 6 0.000004165 -0.000006575 -0.000013026 3 6 0.000026665 0.000003919 0.000010307 4 6 0.000009074 0.000001479 0.000005592 5 1 0.000002614 -0.000003289 -0.000006928 6 1 0.000009666 0.000007033 0.000003117 7 1 -0.000001620 -0.000001250 0.000002450 8 1 0.000007009 0.000002271 -0.000016821 9 6 -0.000011523 0.000014378 0.000002783 10 1 0.000000640 -0.000001968 0.000002088 11 1 0.000001040 0.000002269 -0.000000573 12 6 -0.000010502 -0.000008150 0.000002810 13 1 0.000001412 0.000003333 0.000001000 14 1 0.000002600 -0.000003370 -0.000001421 15 1 -0.000027023 -0.000015898 0.000000239 16 1 -0.000013366 -0.000004761 0.000017413 17 6 0.000019737 -0.000033698 0.000015879 18 1 -0.000010170 -0.000009343 -0.000007828 19 6 -0.000032644 0.000053907 -0.000026052 20 1 0.000007746 0.000005737 0.000000659 21 6 0.000022805 -0.000008213 0.000016129 22 6 -0.000013497 0.000007607 -0.000009323 23 8 0.000001361 0.000001743 0.000001637 24 8 -0.000012048 -0.000001011 0.000001830 25 8 -0.000000990 -0.000009643 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053907 RMS 0.000012812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036567 RMS 0.000005943 Search for a saddle point. Step number 138 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 86 87 88 89 90 91 92 93 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 132 133 134 135 136 137 138 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00369 0.00013 0.00186 0.00271 0.00374 Eigenvalues --- 0.00782 0.01077 0.01403 0.01486 0.01914 Eigenvalues --- 0.01978 0.02143 0.02587 0.03093 0.03319 Eigenvalues --- 0.03666 0.03716 0.03836 0.03952 0.04192 Eigenvalues --- 0.04479 0.04577 0.04787 0.05174 0.05358 Eigenvalues --- 0.06035 0.06156 0.06378 0.06596 0.06928 Eigenvalues --- 0.07515 0.07584 0.08348 0.08808 0.09584 Eigenvalues --- 0.10609 0.12128 0.12943 0.14248 0.14533 Eigenvalues --- 0.16627 0.18072 0.19039 0.25056 0.27334 Eigenvalues --- 0.28751 0.31519 0.31685 0.31956 0.32235 Eigenvalues --- 0.33050 0.33668 0.34581 0.35063 0.35331 Eigenvalues --- 0.35515 0.35859 0.37686 0.37759 0.38901 Eigenvalues --- 0.39673 0.45136 0.46526 0.47602 0.47693 Eigenvalues --- 0.59334 0.69627 1.18351 1.19314 Eigenvectors required to have negative eigenvalues: R7 R11 D41 D51 A12 1 0.46779 0.43256 0.18347 -0.17816 -0.16958 D40 D49 D5 D78 D23 1 0.16251 -0.15841 -0.15809 -0.15254 0.14816 RFO step: Lambda0=9.335942347D-09 Lambda=-4.77880216D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077529 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72390 0.00003 0.00000 0.00007 0.00007 2.72397 R2 2.99234 0.00000 0.00000 -0.00005 -0.00005 2.99229 R3 2.12627 0.00000 0.00000 0.00000 0.00000 2.12628 R4 2.11635 0.00000 0.00000 0.00002 0.00002 2.11636 R5 2.72236 0.00001 0.00000 0.00006 0.00006 2.72242 R6 2.07033 0.00000 0.00000 0.00000 0.00000 2.07034 R7 5.04329 0.00001 0.00000 -0.00119 -0.00119 5.04210 R8 2.72397 0.00001 0.00000 0.00003 0.00003 2.72400 R9 2.72236 0.00000 0.00000 0.00008 0.00008 2.72244 R10 2.07034 0.00000 0.00000 0.00000 0.00000 2.07034 R11 5.04200 0.00000 0.00000 -0.00047 -0.00047 5.04153 R12 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 R13 2.11633 0.00002 0.00000 0.00003 0.00003 2.11636 R14 2.11479 0.00000 0.00000 -0.00001 -0.00001 2.11479 R15 2.12613 0.00000 0.00000 0.00002 0.00002 2.12615 R16 2.99998 -0.00001 0.00000 -0.00016 -0.00016 2.99983 R17 2.11479 0.00000 0.00000 0.00001 0.00001 2.11480 R18 2.12614 0.00000 0.00000 0.00001 0.00001 2.12615 R19 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R20 2.56853 0.00004 0.00000 0.00012 0.00012 2.56865 R21 2.81984 0.00000 0.00000 0.00000 0.00000 2.81984 R22 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R23 2.81991 -0.00001 0.00000 -0.00007 -0.00007 2.81984 R24 2.66478 0.00000 0.00000 0.00000 0.00000 2.66478 R25 2.30305 0.00000 0.00000 0.00001 0.00001 2.30306 R26 2.66480 0.00000 0.00000 -0.00001 -0.00001 2.66480 R27 2.30304 0.00001 0.00000 0.00001 0.00001 2.30305 A1 1.96103 0.00000 0.00000 0.00004 0.00004 1.96107 A2 1.93107 0.00000 0.00000 0.00001 0.00001 1.93107 A3 1.95437 0.00001 0.00000 -0.00003 -0.00003 1.95435 A4 1.81772 0.00000 0.00000 0.00000 0.00000 1.81772 A5 1.90844 0.00000 0.00000 0.00008 0.00008 1.90852 A6 1.88499 -0.00001 0.00000 -0.00011 -0.00011 1.88489 A7 2.07626 0.00000 0.00000 -0.00002 -0.00002 2.07624 A8 2.09014 0.00001 0.00000 0.00017 0.00017 2.09030 A9 1.92291 0.00001 0.00000 -0.00022 -0.00022 1.92269 A10 2.11620 -0.00001 0.00000 -0.00013 -0.00013 2.11607 A11 1.68472 -0.00001 0.00000 0.00020 0.00020 1.68492 A12 1.07310 0.00000 0.00000 0.00037 0.00037 1.07347 A13 2.07635 0.00000 0.00000 -0.00004 -0.00005 2.07630 A14 2.09015 0.00001 0.00000 0.00020 0.00020 2.09035 A15 1.92213 0.00001 0.00000 0.00046 0.00046 1.92258 A16 2.11613 -0.00001 0.00000 -0.00015 -0.00015 2.11598 A17 1.68536 -0.00001 0.00000 -0.00039 -0.00039 1.68497 A18 1.07402 -0.00001 0.00000 -0.00004 -0.00004 1.07398 A19 1.96124 0.00000 0.00000 -0.00006 -0.00006 1.96117 A20 1.81759 0.00000 0.00000 0.00011 0.00011 1.81769 A21 1.90860 0.00000 0.00000 -0.00011 -0.00011 1.90849 A22 1.93120 0.00000 0.00000 -0.00009 -0.00009 1.93111 A23 1.95417 0.00001 0.00000 0.00016 0.00016 1.95433 A24 1.88483 0.00000 0.00000 -0.00001 -0.00001 1.88482 A25 1.95717 0.00000 0.00000 0.00004 0.00004 1.95721 A26 1.93283 0.00000 0.00000 -0.00011 -0.00011 1.93272 A27 1.95979 0.00000 0.00000 0.00001 0.00001 1.95981 A28 1.88456 0.00000 0.00000 0.00001 0.00001 1.88457 A29 1.90863 0.00000 0.00000 0.00001 0.00001 1.90863 A30 1.81420 0.00000 0.00000 0.00005 0.00005 1.81425 A31 1.95991 0.00000 0.00000 0.00000 0.00000 1.95991 A32 1.95720 0.00000 0.00000 -0.00007 -0.00007 1.95714 A33 1.93276 0.00000 0.00000 -0.00002 -0.00002 1.93274 A34 1.90851 0.00000 0.00000 0.00012 0.00012 1.90864 A35 1.81420 0.00000 0.00000 0.00002 0.00002 1.81421 A36 1.88460 0.00000 0.00000 -0.00005 -0.00005 1.88455 A37 1.38355 0.00000 0.00000 0.00026 0.00026 1.38382 A38 1.82069 0.00000 0.00000 0.00028 0.00028 1.82097 A39 1.61475 0.00001 0.00000 -0.00016 -0.00016 1.61459 A40 2.25969 0.00000 0.00000 0.00006 0.00006 2.25974 A41 2.13752 0.00000 0.00000 -0.00005 -0.00005 2.13747 A42 1.88233 0.00000 0.00000 -0.00005 -0.00005 1.88229 A43 1.82123 0.00000 0.00000 -0.00024 -0.00024 1.82099 A44 1.38387 0.00000 0.00000 0.00004 0.00004 1.38391 A45 1.61451 0.00000 0.00000 0.00028 0.00028 1.61479 A46 2.25971 0.00000 0.00000 0.00001 0.00001 2.25972 A47 1.88231 0.00000 0.00000 0.00000 0.00000 1.88231 A48 2.13746 0.00000 0.00000 -0.00002 -0.00002 2.13744 A49 1.89219 0.00000 0.00000 0.00003 0.00003 1.89222 A50 2.35393 -0.00001 0.00000 -0.00005 -0.00005 2.35388 A51 2.03706 0.00000 0.00000 0.00002 0.00002 2.03708 A52 1.89220 0.00000 0.00000 0.00003 0.00003 1.89223 A53 2.35393 0.00000 0.00000 -0.00003 -0.00003 2.35390 A54 2.03705 0.00001 0.00000 0.00000 0.00000 2.03705 A55 1.87570 0.00001 0.00000 -0.00001 -0.00001 1.87569 D1 -0.80150 0.00000 0.00000 0.00093 0.00093 -0.80056 D2 2.30363 0.00000 0.00000 0.00137 0.00137 2.30500 D3 1.11809 0.00000 0.00000 0.00102 0.00102 1.11911 D4 1.22197 0.00000 0.00000 0.00097 0.00097 1.22294 D5 -1.95609 0.00000 0.00000 0.00140 0.00140 -1.95468 D6 3.14156 0.00000 0.00000 0.00105 0.00105 -3.14058 D7 -2.95737 0.00000 0.00000 0.00081 0.00081 -2.95655 D8 0.14776 0.00000 0.00000 0.00125 0.00125 0.14901 D9 -1.03778 0.00000 0.00000 0.00090 0.00090 -1.03688 D10 0.00196 0.00000 0.00000 -0.00170 -0.00170 0.00026 D11 2.09283 0.00000 0.00000 -0.00177 -0.00177 2.09107 D12 -2.17935 0.00000 0.00000 -0.00177 -0.00177 -2.18113 D13 -2.08873 0.00000 0.00000 -0.00173 -0.00173 -2.09046 D14 0.00214 0.00000 0.00000 -0.00180 -0.00180 0.00035 D15 2.01314 0.00000 0.00000 -0.00180 -0.00180 2.01134 D16 2.18327 0.00001 0.00000 -0.00164 -0.00164 2.18163 D17 -2.00904 0.00000 0.00000 -0.00171 -0.00171 -2.01075 D18 0.00196 0.00000 0.00000 -0.00172 -0.00172 0.00024 D19 2.95650 0.00000 0.00000 0.00082 0.00082 2.95732 D20 -1.22026 0.00000 0.00000 0.00077 0.00077 -1.21949 D21 0.79919 0.00000 0.00000 0.00077 0.00077 0.79997 D22 -0.14806 0.00000 0.00000 0.00037 0.00037 -0.14769 D23 1.95836 0.00000 0.00000 0.00032 0.00032 1.95869 D24 -2.30537 0.00000 0.00000 0.00032 0.00032 -2.30504 D25 0.90763 0.00000 0.00000 0.00096 0.00096 0.90859 D26 3.01405 0.00000 0.00000 0.00092 0.00092 3.01497 D27 -1.24968 0.00000 0.00000 0.00092 0.00092 -1.24876 D28 3.01115 0.00000 0.00000 0.00027 0.00027 3.01142 D29 -1.03329 0.00000 0.00000 0.00036 0.00036 -1.03293 D30 0.87156 0.00000 0.00000 0.00031 0.00031 0.87187 D31 -1.10532 0.00000 0.00000 0.00027 0.00027 -1.10505 D32 1.13343 0.00000 0.00000 0.00036 0.00036 1.13378 D33 3.03828 0.00000 0.00000 0.00030 0.00030 3.03858 D34 1.02652 -0.00001 0.00000 -0.00008 -0.00008 1.02645 D35 -3.01792 -0.00001 0.00000 0.00002 0.00002 -3.01790 D36 -1.11307 -0.00001 0.00000 -0.00004 -0.00004 -1.11311 D37 0.79901 0.00000 0.00000 0.00101 0.00101 0.80002 D38 -1.22450 0.00000 0.00000 0.00097 0.00097 -1.22354 D39 2.95509 0.00000 0.00000 0.00093 0.00093 2.95602 D40 -2.30712 0.00001 0.00000 0.00101 0.00101 -2.30611 D41 1.95255 0.00001 0.00000 0.00097 0.00097 1.95352 D42 -0.15104 0.00000 0.00000 0.00093 0.00093 -0.15011 D43 -1.12088 0.00000 0.00000 0.00121 0.00121 -1.11967 D44 3.13879 0.00000 0.00000 0.00117 0.00117 3.13996 D45 1.03520 0.00000 0.00000 0.00113 0.00113 1.03633 D46 -0.80023 0.00000 0.00000 0.00068 0.00068 -0.79955 D47 -2.95750 -0.00001 0.00000 0.00057 0.00057 -2.95694 D48 1.21924 -0.00001 0.00000 0.00070 0.00070 1.21994 D49 2.30535 -0.00001 0.00000 0.00069 0.00069 2.30604 D50 0.14808 -0.00001 0.00000 0.00058 0.00058 0.14866 D51 -1.95836 -0.00001 0.00000 0.00070 0.00070 -1.95766 D52 1.24816 0.00001 0.00000 0.00095 0.00095 1.24911 D53 -0.90912 0.00001 0.00000 0.00084 0.00084 -0.90828 D54 -3.01556 0.00001 0.00000 0.00097 0.00097 -3.01459 D55 1.03304 0.00000 0.00000 0.00024 0.00024 1.03328 D56 -3.01135 0.00000 0.00000 0.00027 0.00027 -3.01108 D57 -0.87180 0.00001 0.00000 0.00019 0.00019 -0.87160 D58 -1.13380 0.00000 0.00000 0.00032 0.00032 -1.13348 D59 1.10499 0.00000 0.00000 0.00035 0.00035 1.10534 D60 -3.03864 0.00000 0.00000 0.00027 0.00027 -3.03837 D61 3.01817 0.00000 0.00000 0.00027 0.00027 3.01844 D62 -1.02622 0.00001 0.00000 0.00029 0.00029 -1.02592 D63 1.11334 0.00001 0.00000 0.00022 0.00022 1.11355 D64 0.00135 0.00000 0.00000 -0.00149 -0.00149 -0.00015 D65 2.18558 0.00000 0.00000 -0.00149 -0.00149 2.18410 D66 -2.08862 0.00000 0.00000 -0.00149 -0.00149 -2.09010 D67 -2.18284 0.00000 0.00000 -0.00156 -0.00156 -2.18440 D68 0.00139 0.00000 0.00000 -0.00155 -0.00155 -0.00016 D69 2.01037 0.00000 0.00000 -0.00155 -0.00155 2.00882 D70 2.09135 0.00000 0.00000 -0.00159 -0.00159 2.08976 D71 -2.00760 0.00000 0.00000 -0.00159 -0.00159 -2.00919 D72 0.00138 0.00000 0.00000 -0.00158 -0.00158 -0.00020 D73 0.00031 0.00000 0.00000 -0.00044 -0.00044 -0.00013 D74 -1.53264 0.00000 0.00000 -0.00031 -0.00031 -1.53294 D75 1.70123 0.00000 0.00000 -0.00022 -0.00022 1.70101 D76 1.53239 0.00000 0.00000 0.00015 0.00015 1.53254 D77 -0.00055 0.00001 0.00000 0.00028 0.00028 -0.00027 D78 -3.04987 0.00000 0.00000 0.00037 0.00037 -3.04951 D79 -1.70069 -0.00001 0.00000 -0.00035 -0.00035 -1.70104 D80 3.04956 0.00000 0.00000 -0.00022 -0.00022 3.04934 D81 0.00023 -0.00001 0.00000 -0.00013 -0.00013 0.00010 D82 -1.85384 0.00001 0.00000 -0.00011 -0.00011 -1.85396 D83 1.28577 0.00000 0.00000 -0.00011 -0.00011 1.28566 D84 3.05263 0.00000 0.00000 -0.00032 -0.00032 3.05231 D85 -0.09094 0.00000 0.00000 -0.00032 -0.00032 -0.09127 D86 -0.00527 0.00001 0.00000 0.00013 0.00013 -0.00514 D87 3.13434 0.00000 0.00000 0.00013 0.00013 3.13447 D88 1.85394 0.00000 0.00000 -0.00006 -0.00006 1.85388 D89 -1.28539 -0.00001 0.00000 -0.00023 -0.00023 -1.28562 D90 0.00488 0.00001 0.00000 0.00010 0.00010 0.00498 D91 -3.13445 0.00000 0.00000 -0.00007 -0.00007 -3.13452 D92 -3.05231 0.00000 0.00000 0.00017 0.00017 -3.05214 D93 0.09155 -0.00001 0.00000 0.00000 0.00000 0.09155 D94 -0.00810 0.00000 0.00000 -0.00002 -0.00002 -0.00811 D95 3.13170 0.00000 0.00000 0.00012 0.00012 3.13182 D96 0.00824 0.00000 0.00000 -0.00006 -0.00006 0.00817 D97 -3.13178 0.00000 0.00000 -0.00006 -0.00006 -3.13185 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003399 0.001800 NO RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-1.922498D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.709135 -0.794775 -0.657168 2 6 0 1.545649 -1.312546 0.018134 3 6 0 1.583935 1.366964 -0.038185 4 6 0 2.731628 0.788162 -0.690604 5 1 0 3.646894 -1.071445 -0.100317 6 1 0 2.797751 -1.189298 -1.701555 7 1 0 3.677397 1.061312 -0.145687 8 1 0 2.830534 1.135525 -1.750696 9 6 0 1.155411 -0.733883 1.278418 10 1 0 0.144800 -1.083603 1.608172 11 1 0 1.894547 -0.998734 2.084276 12 6 0 1.177984 0.853044 1.245003 13 1 0 0.177867 1.244929 1.558980 14 1 0 1.924678 1.130418 2.039602 15 1 0 1.018125 2.161679 -0.536753 16 1 0 0.956681 -2.110463 -0.447406 17 6 0 -0.665572 -0.647984 -1.319011 18 1 0 -1.078086 -1.319085 -0.566200 19 6 0 -0.645935 0.710844 -1.347642 20 1 0 -1.038644 1.424665 -0.624101 21 6 0 -0.077154 1.132460 -2.661177 22 6 0 -0.109870 -1.140758 -2.613237 23 8 0 0.230443 -0.025010 -3.405584 24 8 0 0.163269 2.203890 -3.189877 25 8 0 0.099297 -2.239970 -3.096208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441464 0.000000 3 C 2.514425 2.680376 0.000000 4 C 1.583450 2.514324 1.441479 0.000000 5 H 1.125176 2.118346 3.194604 2.155061 0.000000 6 H 1.119931 2.130793 3.282473 2.221878 1.816287 7 H 2.155041 3.194744 2.118387 1.125177 2.133457 8 H 2.221847 3.282186 2.130790 1.119929 2.874180 9 C 2.482793 1.440643 2.516076 2.945866 2.867463 10 H 3.433802 2.131435 3.284339 3.934406 3.896632 11 H 2.867171 2.118761 3.193407 3.404946 2.801509 12 C 2.945842 2.515982 1.440654 2.482860 3.407207 13 H 3.934339 3.284161 2.131398 3.433796 4.489210 14 H 3.405042 3.193441 2.118787 2.867460 3.520437 15 H 3.408025 3.557587 1.095575 2.201434 4.189749 16 H 2.201392 1.095574 3.557163 3.407581 2.904699 17 C 3.442125 2.668164 3.280368 3.741440 4.501322 18 H 3.824424 2.688025 3.818379 4.355443 4.754347 19 C 3.741675 3.280623 2.667862 3.441744 4.812562 20 H 4.355784 3.818817 2.687852 3.824201 5.334715 21 C 3.936203 3.973695 3.113566 3.448326 5.028293 22 C 3.448579 3.113579 3.973480 3.935907 4.520271 23 O 3.780244 3.887076 3.887018 3.779986 4.867438 24 O 4.678465 4.956574 3.556951 3.853196 5.692876 25 O 3.853409 3.556850 4.956373 4.678213 4.788138 6 7 8 9 10 6 H 0.000000 7 H 2.873978 0.000000 8 H 2.325574 1.816243 0.000000 9 C 3.432918 3.407523 3.933988 0.000000 10 H 4.243067 4.489535 4.839390 1.119096 0.000000 11 H 3.896744 3.520665 4.487555 1.125111 1.815349 12 C 3.934084 2.867832 3.432919 1.587439 2.224851 13 H 4.839457 3.896963 4.242944 2.224861 2.329287 14 H 4.487716 2.802194 3.897045 2.155642 2.873324 15 H 3.968990 2.904388 2.410700 3.420231 3.986886 16 H 2.410596 4.189688 3.968165 2.216515 2.437005 17 C 3.526183 4.812459 3.948419 3.173326 3.068365 18 H 4.040791 5.334580 4.765024 2.955265 2.505752 19 C 3.949021 4.500969 3.525428 3.496895 3.547130 20 H 4.765673 4.754151 4.040218 3.618396 3.560195 21 C 3.817920 4.519890 3.046906 4.530216 4.815343 22 C 3.047586 5.028052 3.817253 4.112356 4.229470 23 O 3.293987 4.867085 3.293322 4.826794 5.125007 24 O 4.546352 4.787658 3.213556 5.438797 5.816289 25 O 3.214129 5.692700 4.545770 4.745633 4.844631 11 12 13 14 15 11 H 0.000000 12 C 2.155672 0.000000 13 H 2.873491 1.119102 0.000000 14 H 2.129834 1.125112 1.815340 0.000000 15 H 4.198348 2.216470 2.436917 2.919409 0.000000 16 H 2.919752 3.419883 3.986326 4.198278 4.273518 17 C 4.273125 3.496563 3.546455 4.599173 3.367636 18 H 3.995522 3.617797 3.559210 4.669782 4.063335 19 C 4.599431 3.173123 3.067955 4.272881 2.351926 20 H 4.670308 2.955290 2.505603 3.995394 2.186577 21 C 5.563175 4.112382 4.229351 5.109272 2.602326 22 C 5.109255 4.529882 4.814737 5.562962 4.060819 23 O 5.818586 4.826673 5.124686 5.818547 3.692186 24 O 6.408651 4.745797 4.844736 5.621597 2.787763 25 O 5.621477 5.438420 5.815623 6.408438 5.173932 16 17 18 19 20 16 H 0.000000 17 C 2.351647 0.000000 18 H 2.186474 1.089618 0.000000 19 C 3.367280 1.359271 2.217660 0.000000 20 H 4.063210 2.217647 2.744645 1.089621 0.000000 21 C 4.060313 2.305997 3.376516 1.492194 2.271459 22 C 2.601669 1.492197 2.271476 2.305976 3.376490 23 O 3.691524 2.354724 3.383634 2.354706 3.383606 24 O 5.173421 3.510029 4.564646 2.505559 2.938536 25 O 2.787119 2.505568 2.938571 3.510008 4.564622 21 22 23 24 25 21 C 0.000000 22 C 2.273959 0.000000 23 O 1.410140 1.410149 0.000000 24 O 1.218725 3.404965 2.240320 0.000000 25 O 3.404948 1.218720 2.240304 4.445307 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358011 0.791584 1.455517 2 6 0 1.420738 1.340105 0.123973 3 6 0 1.420443 -1.340271 0.123742 4 6 0 1.357633 -0.791865 1.455345 5 1 0 2.278453 1.066318 2.041460 6 1 0 0.464858 1.162820 2.020060 7 1 0 2.277748 -1.067139 2.041550 8 1 0 0.464157 -1.162754 2.019598 9 6 0 2.370307 0.793659 -0.811532 10 1 0 2.197580 1.164739 -1.853089 11 1 0 3.421600 1.064658 -0.516208 12 6 0 2.370031 -0.793780 -0.811732 13 1 0 2.197009 -1.164547 -1.853358 14 1 0 3.421301 -1.065175 -0.516686 15 1 0 0.728044 -2.137022 -0.169612 16 1 0 0.727934 2.136497 -0.169396 17 6 0 -0.770937 0.679606 -1.246939 18 1 0 -0.297966 1.372208 -1.942546 19 6 0 -0.771048 -0.679665 -1.246827 20 1 0 -0.298365 -1.372436 -1.942466 21 6 0 -1.674335 -1.136864 -0.150614 22 6 0 -1.674050 1.137095 -0.150699 23 8 0 -2.209817 0.000200 0.488790 24 8 0 -2.021790 -2.222490 0.280641 25 8 0 -2.021282 2.222817 0.280480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501236 0.7172298 0.5889354 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0788196881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 0.000008 0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699434807007E-02 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000351 0.000001932 0.000001367 2 6 -0.000008403 -0.000001574 -0.000006786 3 6 0.000010004 0.000000604 0.000005961 4 6 -0.000003863 0.000001778 -0.000003533 5 1 0.000001292 -0.000001099 -0.000002632 6 1 0.000001177 0.000005777 0.000003743 7 1 -0.000001481 -0.000001651 0.000003381 8 1 -0.000002056 0.000003181 -0.000000783 9 6 0.000001246 0.000002595 -0.000002472 10 1 -0.000000496 0.000000504 -0.000001096 11 1 -0.000001138 -0.000000729 0.000000917 12 6 0.000000858 0.000001331 -0.000000216 13 1 0.000000584 0.000000543 0.000001004 14 1 0.000001267 -0.000000649 -0.000000851 15 1 -0.000004495 -0.000008839 -0.000008216 16 1 0.000004155 -0.000007348 0.000008214 17 6 0.000013955 0.000007552 -0.000000558 18 1 -0.000004066 -0.000000355 -0.000003082 19 6 -0.000015208 -0.000001599 0.000004977 20 1 0.000003394 0.000000670 0.000000608 21 6 0.000011881 0.000004105 0.000003278 22 6 -0.000008473 0.000004453 -0.000002537 23 8 0.000003926 0.000000063 0.000002063 24 8 -0.000004458 -0.000004327 -0.000000959 25 8 0.000000049 -0.000006917 -0.000001790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015208 RMS 0.000004673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008677 RMS 0.000001970 Search for a saddle point. Step number 139 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 86 87 88 89 90 91 92 93 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 132 133 134 135 136 137 138 139 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00352 0.00014 0.00195 0.00277 0.00339 Eigenvalues --- 0.00758 0.01062 0.01397 0.01480 0.01721 Eigenvalues --- 0.01957 0.02135 0.02585 0.03093 0.03307 Eigenvalues --- 0.03663 0.03714 0.03835 0.03958 0.04156 Eigenvalues --- 0.04447 0.04567 0.04768 0.05179 0.05350 Eigenvalues --- 0.06036 0.06133 0.06377 0.06596 0.06928 Eigenvalues --- 0.07514 0.07583 0.08315 0.08790 0.09578 Eigenvalues --- 0.10606 0.12083 0.12930 0.14104 0.14531 Eigenvalues --- 0.16612 0.18016 0.18991 0.24968 0.27298 Eigenvalues --- 0.28747 0.31518 0.31685 0.31955 0.32223 Eigenvalues --- 0.33049 0.33667 0.34569 0.35055 0.35322 Eigenvalues --- 0.35505 0.35846 0.37653 0.37758 0.38890 Eigenvalues --- 0.39670 0.45129 0.46522 0.47570 0.47647 Eigenvalues --- 0.59332 0.69620 1.18305 1.19309 Eigenvectors required to have negative eigenvalues: R7 R11 D41 D51 A12 1 0.44881 0.40717 0.18488 -0.18186 -0.16393 D40 D49 D5 D62 D42 1 0.16356 -0.16245 -0.15791 -0.14822 0.14647 RFO step: Lambda0=2.340696901D-10 Lambda=-1.69298473D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052204 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72397 0.00000 0.00000 0.00001 0.00001 2.72398 R2 2.99229 0.00000 0.00000 0.00000 0.00000 2.99229 R3 2.12628 0.00000 0.00000 0.00000 0.00000 2.12627 R4 2.11636 -0.00001 0.00000 0.00000 0.00000 2.11636 R5 2.72242 0.00000 0.00000 -0.00001 -0.00001 2.72241 R6 2.07034 0.00000 0.00000 0.00000 0.00000 2.07034 R7 5.04210 0.00000 0.00000 -0.00044 -0.00044 5.04166 R8 2.72400 -0.00001 0.00000 -0.00003 -0.00003 2.72397 R9 2.72244 0.00000 0.00000 0.00000 0.00000 2.72244 R10 2.07034 0.00000 0.00000 -0.00001 -0.00001 2.07033 R11 5.04153 0.00000 0.00000 0.00035 0.00035 5.04188 R12 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 R13 2.11636 0.00000 0.00000 -0.00002 -0.00002 2.11634 R14 2.11479 0.00000 0.00000 0.00000 0.00000 2.11479 R15 2.12615 0.00000 0.00000 0.00000 0.00000 2.12615 R16 2.99983 0.00000 0.00000 -0.00001 -0.00001 2.99981 R17 2.11480 0.00000 0.00000 0.00000 0.00000 2.11480 R18 2.12615 0.00000 0.00000 0.00000 0.00000 2.12615 R19 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R20 2.56865 0.00000 0.00000 -0.00001 -0.00001 2.56864 R21 2.81984 0.00000 0.00000 0.00001 0.00001 2.81985 R22 2.05909 0.00000 0.00000 -0.00001 -0.00001 2.05908 R23 2.81984 0.00000 0.00000 0.00001 0.00001 2.81985 R24 2.66478 0.00000 0.00000 0.00001 0.00001 2.66478 R25 2.30306 0.00000 0.00000 0.00000 0.00000 2.30305 R26 2.66480 0.00000 0.00000 -0.00001 -0.00001 2.66479 R27 2.30305 0.00001 0.00000 0.00001 0.00001 2.30305 A1 1.96107 0.00000 0.00000 0.00007 0.00007 1.96114 A2 1.93107 0.00000 0.00000 0.00005 0.00005 1.93112 A3 1.95435 0.00000 0.00000 -0.00007 -0.00007 1.95427 A4 1.81772 0.00000 0.00000 -0.00003 -0.00003 1.81769 A5 1.90852 0.00000 0.00000 0.00003 0.00003 1.90855 A6 1.88489 0.00000 0.00000 -0.00004 -0.00004 1.88484 A7 2.07624 0.00000 0.00000 0.00003 0.00003 2.07627 A8 2.09030 0.00000 0.00000 0.00001 0.00001 2.09031 A9 1.92269 0.00000 0.00000 -0.00028 -0.00028 1.92241 A10 2.11607 0.00000 0.00000 -0.00003 -0.00003 2.11604 A11 1.68492 0.00000 0.00000 0.00023 0.00023 1.68515 A12 1.07347 0.00000 0.00000 0.00025 0.00025 1.07373 A13 2.07630 0.00000 0.00000 -0.00007 -0.00007 2.07623 A14 2.09035 0.00000 0.00000 0.00003 0.00003 2.09038 A15 1.92258 0.00000 0.00000 0.00011 0.00011 1.92269 A16 2.11598 0.00000 0.00000 0.00003 0.00003 2.11601 A17 1.68497 0.00000 0.00000 -0.00003 -0.00003 1.68494 A18 1.07398 0.00000 0.00000 -0.00022 -0.00022 1.07376 A19 1.96117 0.00000 0.00000 -0.00006 -0.00006 1.96111 A20 1.81769 0.00000 0.00000 0.00004 0.00004 1.81774 A21 1.90849 0.00000 0.00000 -0.00003 -0.00003 1.90846 A22 1.93111 0.00000 0.00000 -0.00004 -0.00004 1.93107 A23 1.95433 0.00000 0.00000 0.00005 0.00005 1.95437 A24 1.88482 0.00000 0.00000 0.00004 0.00004 1.88487 A25 1.95721 0.00000 0.00000 0.00000 0.00000 1.95720 A26 1.93272 0.00000 0.00000 -0.00001 -0.00001 1.93271 A27 1.95981 0.00000 0.00000 0.00003 0.00003 1.95984 A28 1.88457 0.00000 0.00000 0.00001 0.00001 1.88457 A29 1.90863 0.00000 0.00000 -0.00003 -0.00003 1.90860 A30 1.81425 0.00000 0.00000 0.00001 0.00001 1.81426 A31 1.95991 0.00000 0.00000 -0.00002 -0.00002 1.95989 A32 1.95714 0.00000 0.00000 0.00000 0.00000 1.95713 A33 1.93274 0.00000 0.00000 0.00001 0.00001 1.93275 A34 1.90864 0.00000 0.00000 0.00002 0.00002 1.90866 A35 1.81421 0.00000 0.00000 0.00000 0.00001 1.81422 A36 1.88455 0.00000 0.00000 -0.00001 -0.00001 1.88453 A37 1.38382 0.00000 0.00000 0.00016 0.00016 1.38397 A38 1.82097 0.00000 0.00000 0.00016 0.00016 1.82113 A39 1.61459 0.00000 0.00000 -0.00030 -0.00030 1.61429 A40 2.25974 0.00000 0.00000 0.00000 0.00000 2.25974 A41 2.13747 0.00000 0.00000 -0.00001 -0.00001 2.13745 A42 1.88229 0.00000 0.00000 0.00001 0.00001 1.88230 A43 1.82099 0.00000 0.00000 -0.00015 -0.00015 1.82084 A44 1.38391 0.00000 0.00000 0.00004 0.00004 1.38395 A45 1.61479 0.00000 0.00000 0.00006 0.00006 1.61485 A46 2.25972 0.00000 0.00000 0.00004 0.00004 2.25976 A47 1.88231 0.00000 0.00000 -0.00001 -0.00001 1.88230 A48 2.13744 0.00000 0.00000 -0.00003 -0.00003 2.13741 A49 1.89222 0.00000 0.00000 0.00000 0.00000 1.89222 A50 2.35388 0.00000 0.00000 0.00001 0.00001 2.35389 A51 2.03708 0.00000 0.00000 -0.00001 -0.00001 2.03707 A52 1.89223 0.00000 0.00000 0.00000 0.00000 1.89223 A53 2.35390 0.00000 0.00000 -0.00001 -0.00001 2.35390 A54 2.03705 0.00000 0.00000 0.00001 0.00001 2.03706 A55 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 D1 -0.80056 0.00000 0.00000 0.00074 0.00074 -0.79982 D2 2.30500 0.00000 0.00000 0.00102 0.00102 2.30602 D3 1.11911 0.00000 0.00000 0.00086 0.00086 1.11996 D4 1.22294 0.00000 0.00000 0.00078 0.00078 1.22372 D5 -1.95468 0.00000 0.00000 0.00106 0.00106 -1.95363 D6 -3.14058 0.00000 0.00000 0.00089 0.00089 -3.13969 D7 -2.95655 0.00000 0.00000 0.00071 0.00071 -2.95584 D8 0.14901 0.00000 0.00000 0.00099 0.00099 0.15000 D9 -1.03688 0.00000 0.00000 0.00082 0.00082 -1.03606 D10 0.00026 0.00000 0.00000 -0.00116 -0.00116 -0.00090 D11 2.09107 0.00000 0.00000 -0.00121 -0.00121 2.08986 D12 -2.18113 0.00000 0.00000 -0.00115 -0.00115 -2.18228 D13 -2.09046 0.00000 0.00000 -0.00123 -0.00123 -2.09169 D14 0.00035 0.00000 0.00000 -0.00129 -0.00129 -0.00094 D15 2.01134 0.00000 0.00000 -0.00123 -0.00123 2.01011 D16 2.18163 0.00000 0.00000 -0.00118 -0.00118 2.18045 D17 -2.01075 0.00000 0.00000 -0.00123 -0.00123 -2.01199 D18 0.00024 0.00000 0.00000 -0.00118 -0.00118 -0.00093 D19 2.95732 0.00000 0.00000 0.00023 0.00023 2.95755 D20 -1.21949 0.00000 0.00000 0.00022 0.00022 -1.21927 D21 0.79997 0.00000 0.00000 0.00025 0.00025 0.80022 D22 -0.14769 0.00000 0.00000 -0.00005 -0.00005 -0.14774 D23 1.95869 0.00000 0.00000 -0.00006 -0.00006 1.95863 D24 -2.30504 0.00000 0.00000 -0.00003 -0.00003 -2.30508 D25 0.90859 0.00000 0.00000 0.00040 0.00040 0.90899 D26 3.01497 0.00000 0.00000 0.00040 0.00040 3.01536 D27 -1.24876 0.00000 0.00000 0.00042 0.00042 -1.24834 D28 3.01142 0.00000 0.00000 0.00020 0.00020 3.01162 D29 -1.03293 0.00000 0.00000 0.00022 0.00022 -1.03271 D30 0.87187 0.00000 0.00000 0.00016 0.00016 0.87204 D31 -1.10505 0.00000 0.00000 0.00024 0.00024 -1.10481 D32 1.13378 0.00000 0.00000 0.00026 0.00026 1.13404 D33 3.03858 0.00000 0.00000 0.00021 0.00021 3.03879 D34 1.02645 0.00000 0.00000 0.00003 0.00003 1.02647 D35 -3.01790 0.00000 0.00000 0.00005 0.00005 -3.01786 D36 -1.11311 0.00000 0.00000 -0.00001 -0.00001 -1.11311 D37 0.80002 0.00000 0.00000 0.00076 0.00076 0.80078 D38 -1.22354 0.00000 0.00000 0.00077 0.00077 -1.22277 D39 2.95602 0.00000 0.00000 0.00071 0.00071 2.95673 D40 -2.30611 0.00000 0.00000 0.00096 0.00096 -2.30515 D41 1.95352 0.00000 0.00000 0.00097 0.00097 1.95449 D42 -0.15011 0.00000 0.00000 0.00091 0.00091 -0.14920 D43 -1.11967 0.00000 0.00000 0.00076 0.00076 -1.11891 D44 3.13996 0.00000 0.00000 0.00077 0.00077 3.14073 D45 1.03633 0.00000 0.00000 0.00071 0.00071 1.03704 D46 -0.79955 0.00000 0.00000 0.00023 0.00023 -0.79932 D47 -2.95694 0.00000 0.00000 0.00022 0.00022 -2.95672 D48 1.21994 0.00000 0.00000 0.00023 0.00023 1.22017 D49 2.30604 0.00000 0.00000 0.00003 0.00003 2.30607 D50 0.14866 0.00000 0.00000 0.00001 0.00001 0.14867 D51 -1.95766 0.00000 0.00000 0.00002 0.00002 -1.95763 D52 1.24911 0.00000 0.00000 0.00031 0.00031 1.24942 D53 -0.90828 0.00000 0.00000 0.00030 0.00030 -0.90798 D54 -3.01459 0.00000 0.00000 0.00031 0.00031 -3.01428 D55 1.03328 0.00000 0.00000 0.00029 0.00029 1.03358 D56 -3.01108 0.00000 0.00000 0.00035 0.00035 -3.01073 D57 -0.87160 0.00000 0.00000 0.00031 0.00031 -0.87130 D58 -1.13348 0.00000 0.00000 0.00034 0.00034 -1.13314 D59 1.10534 0.00000 0.00000 0.00040 0.00040 1.10574 D60 -3.03837 0.00000 0.00000 0.00036 0.00036 -3.03801 D61 3.01844 0.00000 0.00000 0.00024 0.00024 3.01868 D62 -1.02592 0.00000 0.00000 0.00030 0.00030 -1.02563 D63 1.11355 0.00000 0.00000 0.00025 0.00025 1.11381 D64 -0.00015 0.00000 0.00000 -0.00071 -0.00071 -0.00085 D65 2.18410 0.00000 0.00000 -0.00071 -0.00071 2.18339 D66 -2.09010 0.00000 0.00000 -0.00071 -0.00071 -2.09081 D67 -2.18440 0.00000 0.00000 -0.00070 -0.00070 -2.18510 D68 -0.00016 0.00000 0.00000 -0.00070 -0.00070 -0.00086 D69 2.00882 0.00000 0.00000 -0.00070 -0.00070 2.00812 D70 2.08976 0.00000 0.00000 -0.00070 -0.00070 2.08906 D71 -2.00919 0.00000 0.00000 -0.00070 -0.00070 -2.00989 D72 -0.00020 0.00000 0.00000 -0.00070 -0.00070 -0.00090 D73 -0.00013 0.00000 0.00000 -0.00035 -0.00035 -0.00048 D74 -1.53294 0.00000 0.00000 -0.00028 -0.00028 -1.53322 D75 1.70101 0.00000 0.00000 -0.00033 -0.00033 1.70068 D76 1.53254 0.00000 0.00000 0.00000 0.00000 1.53254 D77 -0.00027 0.00000 0.00000 0.00006 0.00006 -0.00021 D78 -3.04951 0.00000 0.00000 0.00001 0.00001 -3.04950 D79 -1.70104 0.00000 0.00000 -0.00008 -0.00008 -1.70112 D80 3.04934 0.00000 0.00000 -0.00002 -0.00002 3.04932 D81 0.00010 0.00000 0.00000 -0.00007 -0.00007 0.00003 D82 -1.85396 0.00000 0.00000 0.00004 0.00004 -1.85392 D83 1.28566 0.00000 0.00000 0.00005 0.00005 1.28570 D84 3.05231 0.00000 0.00000 0.00004 0.00004 3.05234 D85 -0.09127 0.00000 0.00000 0.00005 0.00005 -0.09122 D86 -0.00514 0.00000 0.00000 0.00011 0.00011 -0.00504 D87 3.13447 0.00000 0.00000 0.00012 0.00012 3.13459 D88 1.85388 0.00000 0.00000 -0.00013 -0.00013 1.85375 D89 -1.28562 0.00000 0.00000 -0.00022 -0.00022 -1.28584 D90 0.00498 0.00000 0.00000 0.00001 0.00001 0.00499 D91 -3.13452 0.00000 0.00000 -0.00008 -0.00008 -3.13460 D92 -3.05214 0.00000 0.00000 -0.00004 -0.00004 -3.05218 D93 0.09155 0.00000 0.00000 -0.00013 -0.00013 0.09142 D94 -0.00811 0.00000 0.00000 0.00006 0.00006 -0.00805 D95 3.13182 0.00000 0.00000 0.00013 0.00013 3.13195 D96 0.00817 0.00000 0.00000 -0.00010 -0.00010 0.00807 D97 -3.13185 0.00000 0.00000 -0.00011 -0.00011 -3.13196 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002655 0.001800 NO RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-8.347984D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.708727 -0.794592 -0.657733 2 6 0 1.545508 -1.312458 0.017968 3 6 0 1.583927 1.367066 -0.037991 4 6 0 2.731779 0.788358 -0.690181 5 1 0 3.646787 -1.071929 -0.101721 6 1 0 2.796508 -1.188512 -1.702418 7 1 0 3.677320 1.060896 -0.144561 8 1 0 2.831350 1.136306 -1.750008 9 6 0 1.155685 -0.733924 1.278434 10 1 0 0.145308 -1.083909 1.608624 11 1 0 1.895252 -0.998618 2.083950 12 6 0 1.177796 0.853004 1.245085 13 1 0 0.177491 1.244608 1.558817 14 1 0 1.924204 1.130575 2.039885 15 1 0 1.018052 2.161638 -0.536705 16 1 0 0.956544 -2.110547 -0.447283 17 6 0 -0.665603 -0.647833 -1.318863 18 1 0 -1.078276 -1.318719 -0.565949 19 6 0 -0.645934 0.710980 -1.347859 20 1 0 -1.038708 1.425037 -0.624589 21 6 0 -0.076902 1.132217 -2.661413 22 6 0 -0.109765 -1.140984 -2.612891 23 8 0 0.230797 -0.025467 -3.405450 24 8 0 0.163584 2.203488 -3.190405 25 8 0 0.099334 -2.240342 -3.095566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441470 0.000000 3 C 2.514363 2.680384 0.000000 4 C 1.583451 2.514388 1.441465 0.000000 5 H 1.125176 2.118384 3.195020 2.155039 0.000000 6 H 1.119931 2.130749 3.282019 2.221898 1.816259 7 H 2.155076 3.194346 2.118347 1.125178 2.133474 8 H 2.221816 3.282617 2.130802 1.119918 2.873689 9 C 2.482814 1.440639 2.516053 2.945652 2.867867 10 H 3.433831 2.131428 3.284546 3.934428 3.896894 11 H 2.867088 2.118749 3.193121 3.404243 2.801858 12 C 2.946021 2.516000 1.440655 2.482801 3.408104 13 H 3.934283 3.283942 2.131397 3.433736 4.489960 14 H 3.405714 3.193739 2.118793 2.867499 3.522044 15 H 3.407687 3.557418 1.095571 2.201435 4.189919 16 H 2.201402 1.095575 3.557376 3.407949 2.904401 17 C 3.441618 2.667931 3.280371 3.741670 4.500888 18 H 3.824202 2.687981 3.818311 4.355655 4.754222 19 C 3.741226 3.280580 2.668049 3.442017 4.812388 20 H 4.355585 3.819023 2.688061 3.824427 5.334988 21 C 3.935359 3.973378 3.113816 3.448577 5.027538 22 C 3.447684 3.112997 3.973540 3.936185 4.519117 23 O 3.779106 3.886464 3.887144 3.780200 4.866076 24 O 4.677677 4.956334 3.557343 3.853484 5.692190 25 O 3.852552 3.556190 4.956427 4.678533 4.786722 6 7 8 9 10 6 H 0.000000 7 H 2.874472 0.000000 8 H 2.325566 1.816264 0.000000 9 C 3.432846 3.406602 3.934092 0.000000 10 H 4.242971 4.488759 4.839896 1.119097 0.000000 11 H 3.896782 3.519038 4.487028 1.125112 1.815355 12 C 3.933928 2.867395 3.432941 1.587433 2.224820 13 H 4.838902 3.896672 4.242997 2.224874 2.329271 14 H 4.488197 2.801799 3.896952 2.155640 2.873046 15 H 3.968035 2.904672 2.410697 3.420227 3.987192 16 H 2.410597 4.189548 3.969137 2.216495 2.436975 17 C 3.525005 4.812455 3.949394 3.173399 3.068863 18 H 4.040107 5.334401 4.765954 2.955388 2.506205 19 C 3.947681 4.501211 3.526206 3.497285 3.548026 20 H 4.764581 4.754361 4.040703 3.619112 3.561453 21 C 3.816010 4.520378 3.047721 4.530359 4.815995 22 C 3.045922 5.028215 3.818478 4.112113 4.229599 23 O 3.291787 4.867454 3.294401 4.826604 5.125285 24 O 4.544453 4.788426 3.214124 5.439042 5.817043 25 O 3.212780 5.692854 4.547108 4.745214 4.844467 11 12 13 14 15 11 H 0.000000 12 C 2.155677 0.000000 13 H 2.873765 1.119103 0.000000 14 H 2.129846 1.125111 1.815333 0.000000 15 H 4.198158 2.216488 2.436945 2.919421 0.000000 16 H 2.919709 3.419898 3.986029 4.198481 4.273564 17 C 4.273192 3.496350 3.545869 4.599024 3.367431 18 H 3.995785 3.617470 3.558402 4.669507 4.063044 19 C 4.599747 3.173252 3.067826 4.272994 2.351857 20 H 4.671018 2.955638 2.505786 3.995620 2.186451 21 C 5.563121 4.112536 4.229385 5.109464 2.602502 22 C 5.108882 4.529656 4.814220 5.562853 4.060768 23 O 5.818157 4.826593 5.124440 5.818568 3.692276 24 O 6.408664 4.746157 4.845075 5.621997 2.788188 25 O 5.620907 5.438118 5.815004 6.408283 5.173901 16 17 18 19 20 16 H 0.000000 17 C 2.351711 0.000000 18 H 2.186679 1.089618 0.000000 19 C 3.367490 1.359264 2.217652 0.000000 20 H 4.063597 2.217659 2.744667 1.089618 0.000000 21 C 4.060283 2.305989 3.376508 1.492200 2.271446 22 C 2.601331 1.492200 2.271470 2.305982 3.376499 23 O 3.691208 2.354722 3.383628 2.354717 3.383606 24 O 5.173432 3.510021 4.564638 2.505569 2.938520 25 O 2.786586 2.505572 2.938557 3.510015 4.564633 21 22 23 24 25 21 C 0.000000 22 C 2.273956 0.000000 23 O 1.410142 1.410146 0.000000 24 O 1.218724 3.404958 2.240313 0.000000 25 O 3.404952 1.218723 2.240308 4.445306 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357092 0.791195 1.455617 2 6 0 1.420334 1.340071 0.124238 3 6 0 1.420708 -1.340312 0.123457 4 6 0 1.358019 -0.792255 1.455195 5 1 0 2.276844 1.066564 2.042345 6 1 0 0.463219 1.161632 2.019543 7 1 0 2.278635 -1.066909 2.040905 8 1 0 0.465088 -1.163934 2.019769 9 6 0 2.370380 0.794030 -0.811011 10 1 0 2.198182 1.165557 -1.852497 11 1 0 3.421517 1.064916 -0.515023 12 6 0 2.370123 -0.793402 -0.811950 13 1 0 2.196910 -1.163713 -1.853707 14 1 0 3.421450 -1.064928 -0.517228 15 1 0 0.728256 -2.136942 -0.170085 16 1 0 0.727723 2.136622 -0.169158 17 6 0 -0.770839 0.679536 -1.247006 18 1 0 -0.297870 1.372109 -1.942642 19 6 0 -0.771115 -0.679729 -1.246954 20 1 0 -0.298574 -1.372558 -1.942627 21 6 0 -1.674340 -1.136855 -0.150650 22 6 0 -1.673848 1.137101 -0.150707 23 8 0 -2.209617 0.000253 0.488853 24 8 0 -2.021942 -2.222448 0.280567 25 8 0 -2.020998 2.222858 0.280458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501299 0.7172781 0.5889661 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0835106248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 0.000022 -0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699435597653E-02 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003258 0.000003027 -0.000002642 2 6 -0.000003971 -0.000001685 -0.000002626 3 6 0.000001981 0.000000725 0.000004394 4 6 0.000000777 -0.000002131 -0.000002143 5 1 0.000000104 0.000000855 0.000000154 6 1 0.000001130 0.000001600 -0.000002034 7 1 -0.000000331 -0.000001262 0.000001064 8 1 -0.000000068 0.000001210 -0.000004325 9 6 -0.000002478 0.000002512 0.000003002 10 1 -0.000000296 -0.000000110 -0.000000302 11 1 -0.000000410 0.000000117 0.000000495 12 6 -0.000003749 0.000001104 0.000002234 13 1 0.000000167 0.000000344 0.000000473 14 1 0.000000684 -0.000000300 -0.000000531 15 1 -0.000002200 -0.000003984 -0.000004710 16 1 0.000001273 -0.000004244 0.000004431 17 6 0.000009159 -0.000005020 0.000000579 18 1 -0.000002868 -0.000001063 -0.000000937 19 6 -0.000003224 0.000008461 -0.000002255 20 1 0.000001888 -0.000000597 0.000002407 21 6 0.000003751 0.000004327 0.000003364 22 6 -0.000005295 0.000002849 -0.000003637 23 8 0.000001906 -0.000001588 0.000002407 24 8 -0.000001593 -0.000002807 0.000001298 25 8 0.000000406 -0.000002339 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009159 RMS 0.000002788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007209 RMS 0.000001433 Search for a saddle point. Step number 140 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 93 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 132 133 134 135 136 137 138 139 140 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00276 0.00014 0.00224 0.00296 0.00337 Eigenvalues --- 0.00720 0.01033 0.01378 0.01440 0.01514 Eigenvalues --- 0.01953 0.02133 0.02584 0.03093 0.03297 Eigenvalues --- 0.03660 0.03711 0.03833 0.03959 0.04118 Eigenvalues --- 0.04425 0.04562 0.04756 0.05180 0.05342 Eigenvalues --- 0.06036 0.06114 0.06377 0.06597 0.06927 Eigenvalues --- 0.07512 0.07582 0.08267 0.08772 0.09573 Eigenvalues --- 0.10602 0.12022 0.12916 0.13949 0.14530 Eigenvalues --- 0.16595 0.17951 0.18941 0.24878 0.27254 Eigenvalues --- 0.28744 0.31517 0.31685 0.31955 0.32214 Eigenvalues --- 0.33048 0.33666 0.34555 0.35046 0.35313 Eigenvalues --- 0.35497 0.35835 0.37619 0.37758 0.38881 Eigenvalues --- 0.39668 0.45115 0.46518 0.47511 0.47629 Eigenvalues --- 0.59331 0.69606 1.18257 1.19306 Eigenvectors required to have negative eigenvalues: R7 R11 D41 D51 D62 1 0.43993 0.38303 0.18188 -0.17849 -0.16317 A12 D40 D49 D5 D42 1 -0.15961 0.15953 -0.15863 -0.15396 0.14367 RFO step: Lambda0=7.575015094D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012784 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72398 0.00001 0.00000 0.00001 0.00001 2.72399 R2 2.99229 0.00000 0.00000 -0.00002 -0.00002 2.99227 R3 2.12627 0.00000 0.00000 0.00000 0.00000 2.12628 R4 2.11636 0.00000 0.00000 0.00001 0.00001 2.11637 R5 2.72241 0.00000 0.00000 0.00002 0.00002 2.72243 R6 2.07034 0.00000 0.00000 0.00000 0.00000 2.07034 R7 5.04166 0.00000 0.00000 -0.00016 -0.00016 5.04150 R8 2.72397 0.00000 0.00000 0.00002 0.00002 2.72399 R9 2.72244 0.00000 0.00000 0.00001 0.00001 2.72245 R10 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 R11 5.04188 -0.00001 0.00000 -0.00017 -0.00017 5.04171 R12 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 R13 2.11634 0.00000 0.00000 0.00001 0.00001 2.11635 R14 2.11479 0.00000 0.00000 0.00000 0.00000 2.11479 R15 2.12615 0.00000 0.00000 0.00000 0.00000 2.12616 R16 2.99981 0.00000 0.00000 -0.00003 -0.00003 2.99978 R17 2.11480 0.00000 0.00000 0.00000 0.00000 2.11480 R18 2.12615 0.00000 0.00000 0.00000 0.00000 2.12616 R19 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R20 2.56864 0.00001 0.00000 0.00002 0.00002 2.56866 R21 2.81985 0.00000 0.00000 0.00000 0.00000 2.81985 R22 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R23 2.81985 0.00000 0.00000 -0.00001 -0.00001 2.81984 R24 2.66478 0.00000 0.00000 0.00000 0.00000 2.66478 R25 2.30305 0.00000 0.00000 0.00000 0.00000 2.30306 R26 2.66479 0.00000 0.00000 0.00000 0.00000 2.66479 R27 2.30305 0.00000 0.00000 0.00000 0.00000 2.30305 A1 1.96114 0.00000 0.00000 0.00000 0.00000 1.96113 A2 1.93112 0.00000 0.00000 -0.00002 -0.00002 1.93110 A3 1.95427 0.00000 0.00000 0.00001 0.00001 1.95429 A4 1.81769 0.00000 0.00000 0.00002 0.00002 1.81771 A5 1.90855 0.00000 0.00000 -0.00001 -0.00001 1.90854 A6 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A7 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A8 2.09031 0.00000 0.00000 0.00003 0.00003 2.09034 A9 1.92241 0.00000 0.00000 0.00004 0.00004 1.92244 A10 2.11604 0.00000 0.00000 -0.00003 -0.00003 2.11601 A11 1.68515 0.00000 0.00000 -0.00005 -0.00005 1.68510 A12 1.07373 0.00000 0.00000 0.00005 0.00005 1.07378 A13 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 A14 2.09038 0.00000 0.00000 0.00003 0.00003 2.09041 A15 1.92269 0.00000 0.00000 -0.00005 -0.00005 1.92264 A16 2.11601 0.00000 0.00000 -0.00003 -0.00003 2.11598 A17 1.68494 0.00000 0.00000 0.00005 0.00005 1.68498 A18 1.07376 0.00000 0.00000 0.00003 0.00003 1.07379 A19 1.96111 0.00000 0.00000 0.00001 0.00001 1.96112 A20 1.81774 0.00000 0.00000 0.00000 0.00000 1.81774 A21 1.90846 0.00000 0.00000 0.00000 0.00000 1.90845 A22 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A23 1.95437 0.00000 0.00000 0.00001 0.00001 1.95438 A24 1.88487 0.00000 0.00000 -0.00001 -0.00001 1.88485 A25 1.95720 0.00000 0.00000 -0.00001 -0.00001 1.95719 A26 1.93271 0.00000 0.00000 -0.00001 -0.00001 1.93270 A27 1.95984 0.00000 0.00000 0.00001 0.00001 1.95985 A28 1.88457 0.00000 0.00000 -0.00001 -0.00001 1.88456 A29 1.90860 0.00000 0.00000 0.00002 0.00002 1.90862 A30 1.81426 0.00000 0.00000 0.00000 0.00000 1.81427 A31 1.95989 0.00000 0.00000 0.00000 0.00000 1.95989 A32 1.95713 0.00000 0.00000 0.00000 0.00000 1.95714 A33 1.93275 0.00000 0.00000 -0.00002 -0.00002 1.93273 A34 1.90866 0.00000 0.00000 0.00000 0.00000 1.90867 A35 1.81422 0.00000 0.00000 0.00001 0.00001 1.81423 A36 1.88453 0.00000 0.00000 0.00000 0.00000 1.88454 A37 1.38397 0.00000 0.00000 0.00004 0.00004 1.38401 A38 1.82113 0.00000 0.00000 0.00000 0.00000 1.82113 A39 1.61429 0.00000 0.00000 0.00002 0.00002 1.61432 A40 2.25974 0.00000 0.00000 0.00001 0.00001 2.25975 A41 2.13745 0.00000 0.00000 -0.00001 -0.00001 2.13745 A42 1.88230 0.00000 0.00000 -0.00001 -0.00001 1.88229 A43 1.82084 0.00000 0.00000 0.00002 0.00002 1.82085 A44 1.38395 0.00000 0.00000 0.00004 0.00004 1.38399 A45 1.61485 0.00000 0.00000 -0.00007 -0.00007 1.61478 A46 2.25976 0.00000 0.00000 0.00000 0.00000 2.25975 A47 1.88230 0.00000 0.00000 0.00000 0.00000 1.88231 A48 2.13741 0.00000 0.00000 0.00000 0.00000 2.13742 A49 1.89222 0.00000 0.00000 0.00000 0.00000 1.89223 A50 2.35389 0.00000 0.00000 -0.00001 -0.00001 2.35388 A51 2.03707 0.00000 0.00000 0.00000 0.00000 2.03707 A52 1.89223 0.00000 0.00000 0.00000 0.00000 1.89223 A53 2.35390 0.00000 0.00000 0.00000 0.00000 2.35389 A54 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A55 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 D1 -0.79982 0.00000 0.00000 -0.00011 -0.00011 -0.79993 D2 2.30602 0.00000 0.00000 -0.00007 -0.00007 2.30595 D3 1.11996 0.00000 0.00000 -0.00015 -0.00015 1.11981 D4 1.22372 0.00000 0.00000 -0.00010 -0.00010 1.22362 D5 -1.95363 0.00000 0.00000 -0.00006 -0.00006 -1.95369 D6 -3.13969 0.00000 0.00000 -0.00014 -0.00014 -3.13983 D7 -2.95584 0.00000 0.00000 -0.00011 -0.00011 -2.95595 D8 0.15000 0.00000 0.00000 -0.00006 -0.00006 0.14993 D9 -1.03606 0.00000 0.00000 -0.00015 -0.00015 -1.03621 D10 -0.00090 0.00000 0.00000 0.00024 0.00024 -0.00066 D11 2.08986 0.00000 0.00000 0.00024 0.00024 2.09010 D12 -2.18228 0.00000 0.00000 0.00023 0.00023 -2.18205 D13 -2.09169 0.00000 0.00000 0.00025 0.00025 -2.09145 D14 -0.00094 0.00000 0.00000 0.00025 0.00025 -0.00069 D15 2.01011 0.00000 0.00000 0.00024 0.00024 2.01035 D16 2.18045 0.00000 0.00000 0.00024 0.00024 2.18069 D17 -2.01199 0.00000 0.00000 0.00025 0.00025 -2.01174 D18 -0.00093 0.00000 0.00000 0.00023 0.00023 -0.00070 D19 2.95755 0.00000 0.00000 -0.00012 -0.00012 2.95743 D20 -1.21927 0.00000 0.00000 -0.00015 -0.00015 -1.21942 D21 0.80022 0.00000 0.00000 -0.00015 -0.00015 0.80007 D22 -0.14774 0.00000 0.00000 -0.00017 -0.00017 -0.14791 D23 1.95863 0.00000 0.00000 -0.00020 -0.00020 1.95843 D24 -2.30508 0.00000 0.00000 -0.00019 -0.00019 -2.30527 D25 0.90899 0.00000 0.00000 -0.00013 -0.00013 0.90886 D26 3.01536 0.00000 0.00000 -0.00016 -0.00016 3.01520 D27 -1.24834 0.00000 0.00000 -0.00016 -0.00016 -1.24850 D28 3.01162 0.00000 0.00000 -0.00007 -0.00007 3.01155 D29 -1.03271 0.00000 0.00000 -0.00006 -0.00006 -1.03277 D30 0.87204 0.00000 0.00000 -0.00006 -0.00006 0.87197 D31 -1.10481 0.00000 0.00000 -0.00008 -0.00008 -1.10489 D32 1.13404 0.00000 0.00000 -0.00007 -0.00007 1.13398 D33 3.03879 0.00000 0.00000 -0.00007 -0.00007 3.03872 D34 1.02647 0.00000 0.00000 -0.00010 -0.00010 1.02637 D35 -3.01786 0.00000 0.00000 -0.00008 -0.00008 -3.01794 D36 -1.11311 0.00000 0.00000 -0.00009 -0.00009 -1.11320 D37 0.80078 0.00000 0.00000 -0.00013 -0.00013 0.80065 D38 -1.22277 0.00000 0.00000 -0.00014 -0.00014 -1.22291 D39 2.95673 0.00000 0.00000 -0.00012 -0.00012 2.95661 D40 -2.30515 0.00000 0.00000 -0.00016 -0.00016 -2.30531 D41 1.95449 0.00000 0.00000 -0.00017 -0.00017 1.95431 D42 -0.14920 0.00000 0.00000 -0.00016 -0.00016 -0.14936 D43 -1.11891 0.00000 0.00000 -0.00015 -0.00015 -1.11906 D44 3.14073 0.00000 0.00000 -0.00016 -0.00016 3.14057 D45 1.03704 0.00000 0.00000 -0.00014 -0.00014 1.03690 D46 -0.79932 0.00000 0.00000 -0.00014 -0.00014 -0.79945 D47 -2.95672 0.00000 0.00000 -0.00014 -0.00014 -2.95686 D48 1.22017 0.00000 0.00000 -0.00014 -0.00014 1.22003 D49 2.30607 0.00000 0.00000 -0.00010 -0.00010 2.30597 D50 0.14867 0.00000 0.00000 -0.00011 -0.00011 0.14856 D51 -1.95763 0.00000 0.00000 -0.00010 -0.00010 -1.95773 D52 1.24942 0.00000 0.00000 -0.00017 -0.00017 1.24925 D53 -0.90798 0.00000 0.00000 -0.00018 -0.00018 -0.90816 D54 -3.01428 0.00000 0.00000 -0.00017 -0.00017 -3.01445 D55 1.03358 0.00000 0.00000 -0.00006 -0.00006 1.03351 D56 -3.01073 0.00000 0.00000 -0.00006 -0.00006 -3.01079 D57 -0.87130 0.00000 0.00000 -0.00004 -0.00004 -0.87134 D58 -1.13314 0.00000 0.00000 -0.00006 -0.00006 -1.13320 D59 1.10574 0.00000 0.00000 -0.00006 -0.00006 1.10568 D60 -3.03801 0.00000 0.00000 -0.00004 -0.00004 -3.03806 D61 3.01868 0.00000 0.00000 0.00001 0.00001 3.01869 D62 -1.02563 0.00000 0.00000 0.00001 0.00001 -1.02562 D63 1.11381 0.00000 0.00000 0.00002 0.00002 1.11383 D64 -0.00085 0.00000 0.00000 0.00026 0.00026 -0.00060 D65 2.18339 0.00000 0.00000 0.00027 0.00027 2.18365 D66 -2.09081 0.00000 0.00000 0.00028 0.00028 -2.09054 D67 -2.18510 0.00000 0.00000 0.00025 0.00025 -2.18485 D68 -0.00086 0.00000 0.00000 0.00026 0.00026 -0.00060 D69 2.00812 0.00000 0.00000 0.00027 0.00027 2.00839 D70 2.08906 0.00000 0.00000 0.00025 0.00025 2.08931 D71 -2.00989 0.00000 0.00000 0.00026 0.00026 -2.00962 D72 -0.00090 0.00000 0.00000 0.00027 0.00027 -0.00063 D73 -0.00048 0.00000 0.00000 0.00008 0.00008 -0.00040 D74 -1.53322 0.00000 0.00000 0.00002 0.00002 -1.53320 D75 1.70068 0.00000 0.00000 0.00001 0.00001 1.70068 D76 1.53254 0.00000 0.00000 0.00013 0.00013 1.53266 D77 -0.00021 0.00000 0.00000 0.00007 0.00007 -0.00014 D78 -3.04950 0.00000 0.00000 0.00006 0.00006 -3.04944 D79 -1.70112 0.00000 0.00000 0.00006 0.00006 -1.70107 D80 3.04932 0.00000 0.00000 -0.00001 -0.00001 3.04931 D81 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D82 -1.85392 0.00000 0.00000 0.00003 0.00003 -1.85389 D83 1.28570 0.00000 0.00000 0.00006 0.00006 1.28576 D84 3.05234 0.00000 0.00000 -0.00003 -0.00003 3.05231 D85 -0.09122 0.00000 0.00000 -0.00001 -0.00001 -0.09123 D86 -0.00504 0.00000 0.00000 0.00003 0.00003 -0.00500 D87 3.13459 0.00000 0.00000 0.00006 0.00006 3.13465 D88 1.85375 0.00000 0.00000 -0.00001 -0.00001 1.85374 D89 -1.28584 0.00000 0.00000 -0.00003 -0.00003 -1.28587 D90 0.00499 0.00000 0.00000 -0.00001 -0.00001 0.00498 D91 -3.13460 0.00000 0.00000 -0.00002 -0.00002 -3.13463 D92 -3.05218 0.00000 0.00000 -0.00001 -0.00001 -3.05219 D93 0.09142 0.00000 0.00000 -0.00003 -0.00003 0.09139 D94 -0.00805 0.00000 0.00000 0.00003 0.00003 -0.00803 D95 3.13195 0.00000 0.00000 0.00004 0.00004 3.13199 D96 0.00807 0.00000 0.00000 -0.00004 -0.00004 0.00804 D97 -3.13196 0.00000 0.00000 -0.00006 -0.00006 -3.13201 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000562 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-2.071855D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4415 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5835 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1252 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1199 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4406 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0956 -DE/DX = 0.0 ! ! R7 R(2,17) 2.6679 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4415 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4407 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0956 -DE/DX = 0.0 ! ! R11 R(3,19) 2.668 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1252 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1199 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1191 -DE/DX = 0.0 ! ! R15 R(9,11) 1.1251 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5874 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1191 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1251 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0896 -DE/DX = 0.0 ! ! R20 R(17,19) 1.3593 -DE/DX = 0.0 ! ! R21 R(17,22) 1.4922 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0896 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4922 -DE/DX = 0.0 ! ! R24 R(21,23) 1.4101 -DE/DX = 0.0 ! ! R25 R(21,24) 1.2187 -DE/DX = 0.0 ! ! R26 R(22,23) 1.4101 -DE/DX = 0.0 ! ! R27 R(22,25) 1.2187 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.3649 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.645 -DE/DX = 0.0 ! ! A3 A(2,1,6) 111.9717 -DE/DX = 0.0 ! ! A4 A(4,1,5) 104.1461 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.3519 -DE/DX = 0.0 ! ! A6 A(5,1,6) 107.9936 -DE/DX = 0.0 ! ! A7 A(1,2,9) 118.9612 -DE/DX = 0.0 ! ! A8 A(1,2,16) 119.766 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.1459 -DE/DX = 0.0 ! ! A10 A(9,2,16) 121.2402 -DE/DX = 0.0 ! ! A11 A(9,2,17) 96.5522 -DE/DX = 0.0 ! ! A12 A(16,2,17) 61.52 -DE/DX = 0.0 ! ! A13 A(4,3,12) 118.9595 -DE/DX = 0.0 ! ! A14 A(4,3,15) 119.7697 -DE/DX = 0.0 ! ! A15 A(4,3,19) 110.162 -DE/DX = 0.0 ! ! A16 A(12,3,15) 121.2384 -DE/DX = 0.0 ! ! A17 A(12,3,19) 96.5398 -DE/DX = 0.0 ! ! A18 A(15,3,19) 61.5221 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.3634 -DE/DX = 0.0 ! ! A20 A(1,4,7) 104.1486 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.3464 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.6423 -DE/DX = 0.0 ! ! A23 A(3,4,8) 111.9772 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.9948 -DE/DX = 0.0 ! ! A25 A(2,9,10) 112.1395 -DE/DX = 0.0 ! ! A26 A(2,9,11) 110.7359 -DE/DX = 0.0 ! ! A27 A(2,9,12) 112.2906 -DE/DX = 0.0 ! ! A28 A(10,9,11) 107.9781 -DE/DX = 0.0 ! ! A29 A(10,9,12) 109.3546 -DE/DX = 0.0 ! ! A30 A(11,9,12) 103.9497 -DE/DX = 0.0 ! ! A31 A(3,12,9) 112.2933 -DE/DX = 0.0 ! ! A32 A(3,12,13) 112.1355 -DE/DX = 0.0 ! ! A33 A(3,12,14) 110.7383 -DE/DX = 0.0 ! ! A34 A(9,12,13) 109.3584 -DE/DX = 0.0 ! ! A35 A(9,12,14) 103.9471 -DE/DX = 0.0 ! ! A36 A(13,12,14) 107.9759 -DE/DX = 0.0 ! ! A37 A(2,17,18) 79.2959 -DE/DX = 0.0 ! ! A38 A(2,17,19) 104.3432 -DE/DX = 0.0 ! ! A39 A(2,17,22) 92.4923 -DE/DX = 0.0 ! ! A40 A(18,17,19) 129.4737 -DE/DX = 0.0 ! ! A41 A(18,17,22) 122.4671 -DE/DX = 0.0 ! ! A42 A(19,17,22) 107.8477 -DE/DX = 0.0 ! ! A43 A(3,19,17) 104.3263 -DE/DX = 0.0 ! ! A44 A(3,19,20) 79.2944 -DE/DX = 0.0 ! ! A45 A(3,19,21) 92.5244 -DE/DX = 0.0 ! ! A46 A(17,19,20) 129.4744 -DE/DX = 0.0 ! ! A47 A(17,19,21) 107.8481 -DE/DX = 0.0 ! ! A48 A(20,19,21) 122.4648 -DE/DX = 0.0 ! ! A49 A(19,21,23) 108.4164 -DE/DX = 0.0 ! ! A50 A(19,21,24) 134.8679 -DE/DX = 0.0 ! ! A51 A(23,21,24) 116.7156 -DE/DX = 0.0 ! ! A52 A(17,22,23) 108.4165 -DE/DX = 0.0 ! ! A53 A(17,22,25) 134.8683 -DE/DX = 0.0 ! ! A54 A(23,22,25) 116.7151 -DE/DX = 0.0 ! ! A55 A(21,23,22) 107.4691 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -45.8264 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 132.1251 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 64.1691 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 70.1138 -DE/DX = 0.0 ! ! D5 D(5,1,2,16) -111.9347 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -179.8907 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -169.3573 -DE/DX = 0.0 ! ! D8 D(6,1,2,16) 8.5942 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -59.3618 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0514 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 119.7399 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -125.0353 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -119.8452 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0538 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 115.171 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 124.9303 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -115.2783 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0535 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) 169.4551 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) -69.8587 -DE/DX = 0.0 ! ! D21 D(1,2,9,12) 45.8491 -DE/DX = 0.0 ! ! D22 D(16,2,9,10) -8.4651 -DE/DX = 0.0 ! ! D23 D(16,2,9,11) 112.221 -DE/DX = 0.0 ! ! D24 D(16,2,9,12) -132.0711 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 52.0814 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) 172.7676 -DE/DX = 0.0 ! ! D27 D(17,2,9,12) -71.5245 -DE/DX = 0.0 ! ! D28 D(1,2,17,18) 172.5531 -DE/DX = 0.0 ! ! D29 D(1,2,17,19) -59.1699 -DE/DX = 0.0 ! ! D30 D(1,2,17,22) 49.964 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -63.301 -DE/DX = 0.0 ! ! D32 D(9,2,17,19) 64.9759 -DE/DX = 0.0 ! ! D33 D(9,2,17,22) 174.1098 -DE/DX = 0.0 ! ! D34 D(16,2,17,18) 58.8125 -DE/DX = 0.0 ! ! D35 D(16,2,17,19) -172.9106 -DE/DX = 0.0 ! ! D36 D(16,2,17,22) -63.7767 -DE/DX = 0.0 ! ! D37 D(12,3,4,1) 45.8812 -DE/DX = 0.0 ! ! D38 D(12,3,4,7) -70.0595 -DE/DX = 0.0 ! ! D39 D(12,3,4,8) 169.4081 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -132.0754 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 111.9838 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) -8.5485 -DE/DX = 0.0 ! ! D43 D(19,3,4,1) -64.1088 -DE/DX = 0.0 ! ! D44 D(19,3,4,7) 179.9504 -DE/DX = 0.0 ! ! D45 D(19,3,4,8) 59.4181 -DE/DX = 0.0 ! ! D46 D(4,3,12,9) -45.7974 -DE/DX = 0.0 ! ! D47 D(4,3,12,13) -169.4074 -DE/DX = 0.0 ! ! D48 D(4,3,12,14) 69.9104 -DE/DX = 0.0 ! ! D49 D(15,3,12,9) 132.1281 -DE/DX = 0.0 ! ! D50 D(15,3,12,13) 8.5181 -DE/DX = 0.0 ! ! D51 D(15,3,12,14) -112.1641 -DE/DX = 0.0 ! ! D52 D(19,3,12,9) 71.5866 -DE/DX = 0.0 ! ! D53 D(19,3,12,13) -52.0234 -DE/DX = 0.0 ! ! D54 D(19,3,12,14) -172.7056 -DE/DX = 0.0 ! ! D55 D(4,3,19,17) 59.2195 -DE/DX = 0.0 ! ! D56 D(4,3,19,20) -172.5023 -DE/DX = 0.0 ! ! D57 D(4,3,19,21) -49.9217 -DE/DX = 0.0 ! ! D58 D(12,3,19,17) -64.9241 -DE/DX = 0.0 ! ! D59 D(12,3,19,20) 63.354 -DE/DX = 0.0 ! ! D60 D(12,3,19,21) -174.0654 -DE/DX = 0.0 ! ! D61 D(15,3,19,17) 172.9578 -DE/DX = 0.0 ! ! D62 D(15,3,19,20) -58.7641 -DE/DX = 0.0 ! ! D63 D(15,3,19,21) 63.8165 -DE/DX = 0.0 ! ! D64 D(2,9,12,3) -0.049 -DE/DX = 0.0 ! ! D65 D(2,9,12,13) 125.0988 -DE/DX = 0.0 ! ! D66 D(2,9,12,14) -119.7948 -DE/DX = 0.0 ! ! D67 D(10,9,12,3) -125.1972 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) -0.0494 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 115.057 -DE/DX = 0.0 ! ! D70 D(11,9,12,3) 119.6941 -DE/DX = 0.0 ! ! D71 D(11,9,12,13) -115.1581 -DE/DX = 0.0 ! ! D72 D(11,9,12,14) -0.0517 -DE/DX = 0.0 ! ! D73 D(2,17,19,3) -0.0274 -DE/DX = 0.0 ! ! D74 D(2,17,19,20) -87.8471 -DE/DX = 0.0 ! ! D75 D(2,17,19,21) 97.4415 -DE/DX = 0.0 ! ! D76 D(18,17,19,3) 87.8079 -DE/DX = 0.0 ! ! D77 D(18,17,19,20) -0.0118 -DE/DX = 0.0 ! ! D78 D(18,17,19,21) -174.7232 -DE/DX = 0.0 ! ! D79 D(22,17,19,3) -97.4672 -DE/DX = 0.0 ! ! D80 D(22,17,19,20) 174.7132 -DE/DX = 0.0 ! ! D81 D(22,17,19,21) 0.0018 -DE/DX = 0.0 ! ! D82 D(2,17,22,23) -106.2218 -DE/DX = 0.0 ! ! D83 D(2,17,22,25) 73.6654 -DE/DX = 0.0 ! ! D84 D(18,17,22,23) 174.8863 -DE/DX = 0.0 ! ! D85 D(18,17,22,25) -5.2265 -DE/DX = 0.0 ! ! D86 D(19,17,22,23) -0.2886 -DE/DX = 0.0 ! ! D87 D(19,17,22,25) 179.5986 -DE/DX = 0.0 ! ! D88 D(3,19,21,23) 106.2121 -DE/DX = 0.0 ! ! D89 D(3,19,21,24) -73.673 -DE/DX = 0.0 ! ! D90 D(17,19,21,23) 0.2856 -DE/DX = 0.0 ! ! D91 D(17,19,21,24) -179.5994 -DE/DX = 0.0 ! ! D92 D(20,19,21,23) -174.877 -DE/DX = 0.0 ! ! D93 D(20,19,21,24) 5.2379 -DE/DX = 0.0 ! ! D94 D(19,21,23,22) -0.4615 -DE/DX = 0.0 ! ! D95 D(24,21,23,22) 179.4473 -DE/DX = 0.0 ! ! D96 D(17,22,23,21) 0.4626 -DE/DX = 0.0 ! ! D97 D(25,22,23,21) -179.4479 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.708727 -0.794592 -0.657733 2 6 0 1.545508 -1.312458 0.017968 3 6 0 1.583927 1.367066 -0.037991 4 6 0 2.731779 0.788358 -0.690181 5 1 0 3.646787 -1.071929 -0.101721 6 1 0 2.796508 -1.188512 -1.702418 7 1 0 3.677320 1.060896 -0.144561 8 1 0 2.831350 1.136306 -1.750008 9 6 0 1.155685 -0.733924 1.278434 10 1 0 0.145308 -1.083909 1.608624 11 1 0 1.895252 -0.998618 2.083950 12 6 0 1.177796 0.853004 1.245085 13 1 0 0.177491 1.244608 1.558817 14 1 0 1.924204 1.130575 2.039885 15 1 0 1.018052 2.161638 -0.536705 16 1 0 0.956544 -2.110547 -0.447283 17 6 0 -0.665603 -0.647833 -1.318863 18 1 0 -1.078276 -1.318719 -0.565949 19 6 0 -0.645934 0.710980 -1.347859 20 1 0 -1.038708 1.425037 -0.624589 21 6 0 -0.076902 1.132217 -2.661413 22 6 0 -0.109765 -1.140984 -2.612891 23 8 0 0.230797 -0.025467 -3.405450 24 8 0 0.163584 2.203488 -3.190405 25 8 0 0.099334 -2.240342 -3.095566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441470 0.000000 3 C 2.514363 2.680384 0.000000 4 C 1.583451 2.514388 1.441465 0.000000 5 H 1.125176 2.118384 3.195020 2.155039 0.000000 6 H 1.119931 2.130749 3.282019 2.221898 1.816259 7 H 2.155076 3.194346 2.118347 1.125178 2.133474 8 H 2.221816 3.282617 2.130802 1.119918 2.873689 9 C 2.482814 1.440639 2.516053 2.945652 2.867867 10 H 3.433831 2.131428 3.284546 3.934428 3.896894 11 H 2.867088 2.118749 3.193121 3.404243 2.801858 12 C 2.946021 2.516000 1.440655 2.482801 3.408104 13 H 3.934283 3.283942 2.131397 3.433736 4.489960 14 H 3.405714 3.193739 2.118793 2.867499 3.522044 15 H 3.407687 3.557418 1.095571 2.201435 4.189919 16 H 2.201402 1.095575 3.557376 3.407949 2.904401 17 C 3.441618 2.667931 3.280371 3.741670 4.500888 18 H 3.824202 2.687981 3.818311 4.355655 4.754222 19 C 3.741226 3.280580 2.668049 3.442017 4.812388 20 H 4.355585 3.819023 2.688061 3.824427 5.334988 21 C 3.935359 3.973378 3.113816 3.448577 5.027538 22 C 3.447684 3.112997 3.973540 3.936185 4.519117 23 O 3.779106 3.886464 3.887144 3.780200 4.866076 24 O 4.677677 4.956334 3.557343 3.853484 5.692190 25 O 3.852552 3.556190 4.956427 4.678533 4.786722 6 7 8 9 10 6 H 0.000000 7 H 2.874472 0.000000 8 H 2.325566 1.816264 0.000000 9 C 3.432846 3.406602 3.934092 0.000000 10 H 4.242971 4.488759 4.839896 1.119097 0.000000 11 H 3.896782 3.519038 4.487028 1.125112 1.815355 12 C 3.933928 2.867395 3.432941 1.587433 2.224820 13 H 4.838902 3.896672 4.242997 2.224874 2.329271 14 H 4.488197 2.801799 3.896952 2.155640 2.873046 15 H 3.968035 2.904672 2.410697 3.420227 3.987192 16 H 2.410597 4.189548 3.969137 2.216495 2.436975 17 C 3.525005 4.812455 3.949394 3.173399 3.068863 18 H 4.040107 5.334401 4.765954 2.955388 2.506205 19 C 3.947681 4.501211 3.526206 3.497285 3.548026 20 H 4.764581 4.754361 4.040703 3.619112 3.561453 21 C 3.816010 4.520378 3.047721 4.530359 4.815995 22 C 3.045922 5.028215 3.818478 4.112113 4.229599 23 O 3.291787 4.867454 3.294401 4.826604 5.125285 24 O 4.544453 4.788426 3.214124 5.439042 5.817043 25 O 3.212780 5.692854 4.547108 4.745214 4.844467 11 12 13 14 15 11 H 0.000000 12 C 2.155677 0.000000 13 H 2.873765 1.119103 0.000000 14 H 2.129846 1.125111 1.815333 0.000000 15 H 4.198158 2.216488 2.436945 2.919421 0.000000 16 H 2.919709 3.419898 3.986029 4.198481 4.273564 17 C 4.273192 3.496350 3.545869 4.599024 3.367431 18 H 3.995785 3.617470 3.558402 4.669507 4.063044 19 C 4.599747 3.173252 3.067826 4.272994 2.351857 20 H 4.671018 2.955638 2.505786 3.995620 2.186451 21 C 5.563121 4.112536 4.229385 5.109464 2.602502 22 C 5.108882 4.529656 4.814220 5.562853 4.060768 23 O 5.818157 4.826593 5.124440 5.818568 3.692276 24 O 6.408664 4.746157 4.845075 5.621997 2.788188 25 O 5.620907 5.438118 5.815004 6.408283 5.173901 16 17 18 19 20 16 H 0.000000 17 C 2.351711 0.000000 18 H 2.186679 1.089618 0.000000 19 C 3.367490 1.359264 2.217652 0.000000 20 H 4.063597 2.217659 2.744667 1.089618 0.000000 21 C 4.060283 2.305989 3.376508 1.492200 2.271446 22 C 2.601331 1.492200 2.271470 2.305982 3.376499 23 O 3.691208 2.354722 3.383628 2.354717 3.383606 24 O 5.173432 3.510021 4.564638 2.505569 2.938520 25 O 2.786586 2.505572 2.938557 3.510015 4.564633 21 22 23 24 25 21 C 0.000000 22 C 2.273956 0.000000 23 O 1.410142 1.410146 0.000000 24 O 1.218724 3.404958 2.240313 0.000000 25 O 3.404952 1.218723 2.240308 4.445306 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357092 0.791195 1.455617 2 6 0 1.420334 1.340071 0.124238 3 6 0 1.420708 -1.340312 0.123457 4 6 0 1.358019 -0.792255 1.455195 5 1 0 2.276844 1.066564 2.042345 6 1 0 0.463219 1.161632 2.019543 7 1 0 2.278635 -1.066909 2.040905 8 1 0 0.465088 -1.163934 2.019769 9 6 0 2.370380 0.794030 -0.811011 10 1 0 2.198182 1.165557 -1.852497 11 1 0 3.421517 1.064916 -0.515023 12 6 0 2.370123 -0.793402 -0.811950 13 1 0 2.196910 -1.163713 -1.853707 14 1 0 3.421450 -1.064928 -0.517228 15 1 0 0.728256 -2.136942 -0.170085 16 1 0 0.727723 2.136622 -0.169158 17 6 0 -0.770839 0.679536 -1.247006 18 1 0 -0.297870 1.372109 -1.942642 19 6 0 -0.771115 -0.679729 -1.246954 20 1 0 -0.298574 -1.372558 -1.942627 21 6 0 -1.674340 -1.136855 -0.150650 22 6 0 -1.673848 1.137101 -0.150707 23 8 0 -2.209617 0.000253 0.488853 24 8 0 -2.021942 -2.222448 0.280567 25 8 0 -2.020998 2.222858 0.280458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501299 0.7172781 0.5889661 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55044 -1.45072 -1.43451 -1.37943 -1.26190 Alpha occ. eigenvalues -- -1.17212 -1.16890 -0.97893 -0.90144 -0.84720 Alpha occ. eigenvalues -- -0.83927 -0.82591 -0.68498 -0.67670 -0.65595 Alpha occ. eigenvalues -- -0.64053 -0.62967 -0.59903 -0.58739 -0.57807 Alpha occ. eigenvalues -- -0.55991 -0.55516 -0.55507 -0.53199 -0.51557 Alpha occ. eigenvalues -- -0.47650 -0.47114 -0.46734 -0.45250 -0.45145 Alpha occ. eigenvalues -- -0.43909 -0.43488 -0.43081 -0.41381 -0.26887 Alpha virt. eigenvalues -- -0.05616 -0.04521 0.04698 0.04784 0.05922 Alpha virt. eigenvalues -- 0.07849 0.09631 0.12090 0.12468 0.12516 Alpha virt. eigenvalues -- 0.13185 0.13658 0.13861 0.14070 0.14549 Alpha virt. eigenvalues -- 0.14850 0.14878 0.15530 0.15809 0.15935 Alpha virt. eigenvalues -- 0.16165 0.17411 0.17723 0.18514 0.18644 Alpha virt. eigenvalues -- 0.18946 0.19334 0.22046 0.22332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.132739 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.225539 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.225530 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.132711 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.894010 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900391 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.894066 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900383 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.126845 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.917227 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895377 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.126864 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.917254 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.895339 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862389 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862379 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.170394 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.816384 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.170405 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.816388 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.681729 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.681728 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.257543 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.248188 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 C 0.000000 22 C 0.000000 23 O 0.000000 24 O 0.000000 25 O 6.248198 Mulliken charges: 1 1 C -0.132739 2 C -0.225539 3 C -0.225530 4 C -0.132711 5 H 0.105990 6 H 0.099609 7 H 0.105934 8 H 0.099617 9 C -0.126845 10 H 0.082773 11 H 0.104623 12 C -0.126864 13 H 0.082746 14 H 0.104661 15 H 0.137611 16 H 0.137621 17 C -0.170394 18 H 0.183616 19 C -0.170405 20 H 0.183612 21 C 0.318271 22 C 0.318272 23 O -0.257543 24 O -0.248188 25 O -0.248198 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072860 2 C -0.087918 3 C -0.087919 4 C 0.072840 9 C 0.060551 12 C 0.060543 17 C 0.013222 19 C 0.013208 21 C 0.318271 22 C 0.318272 23 O -0.257543 24 O -0.248188 25 O -0.248198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5848 Y= -0.0008 Z= -2.7711 Tot= 5.3572 N-N= 4.790835106248D+02 E-N=-8.579774820618D+02 KE=-4.842916502467D+01 1|1| IMPERIAL COLLEGE-CHWS-140|FTS|RAM1|ZDO|C10H12O3|HC3613|10-Mar-201 6|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,2.708726785,-0.7945920533,-0.6577330265|C,1.545508345, -1.312458192,0.0179680248|C,1.5839265385,1.3670658596,-0.0379910424|C, 2.7317794081,0.7883583944,-0.6901810758|H,3.6467865008,-1.0719294486,- 0.1017214358|H,2.7965077466,-1.1885121591,-1.702418193|H,3.6773202706, 1.0608959658,-0.1445610497|H,2.831349743,1.1363058781,-1.7500082469|C, 1.1556851769,-0.7339239987,1.2784344361|H,0.1453076476,-1.0839088048,1 .6086243902|H,1.8952516793,-0.998618011,2.0839502954|C,1.1777961339,0. 8530042379,1.2450852927|H,0.1774913767,1.2446076726,1.5588174697|H,1.9 242036806,1.1305748397,2.0398845947|H,1.0180516604,2.1616384409,-0.536 7047715|H,0.9565439151,-2.1105471908,-0.4472830686|C,-0.6656030377,-0. 647832902,-1.3188633484|H,-1.0782758982,-1.3187187316,-0.5659491802|C, -0.645934333,0.7109796998,-1.3478594106|H,-1.038708428,1.4250365557,-0 .6245894098|C,-0.0769018688,1.132216606,-2.6614130793|C,-0.1097648243, -1.1409844559,-2.6128909718|O,0.2307968328,-0.0254672605,-3.4054500938 |O,0.1635838491,2.2034879637,-3.1904046773|O,0.0993344201,-2.240342236 2,-3.0955663021||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0069944|RMSD =4.723e-009|RMSF=2.788e-006|Dipole=-0.1455489,0.0468614,2.1021244|PG=C 01 [X(C10H12O3)]||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 7 minutes 38.0 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 13:54:35 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.708726785,-0.7945920533,-0.6577330265 C,0,1.545508345,-1.312458192,0.0179680248 C,0,1.5839265385,1.3670658596,-0.0379910424 C,0,2.7317794081,0.7883583944,-0.6901810758 H,0,3.6467865008,-1.0719294486,-0.1017214358 H,0,2.7965077466,-1.1885121591,-1.702418193 H,0,3.6773202706,1.0608959658,-0.1445610497 H,0,2.831349743,1.1363058781,-1.7500082469 C,0,1.1556851769,-0.7339239987,1.2784344361 H,0,0.1453076476,-1.0839088048,1.6086243902 H,0,1.8952516793,-0.998618011,2.0839502954 C,0,1.1777961339,0.8530042379,1.2450852927 H,0,0.1774913767,1.2446076726,1.5588174697 H,0,1.9242036806,1.1305748397,2.0398845947 H,0,1.0180516604,2.1616384409,-0.5367047715 H,0,0.9565439151,-2.1105471908,-0.4472830686 C,0,-0.6656030377,-0.647832902,-1.3188633484 H,0,-1.0782758982,-1.3187187316,-0.5659491802 C,0,-0.645934333,0.7109796998,-1.3478594106 H,0,-1.038708428,1.4250365557,-0.6245894098 C,0,-0.0769018688,1.132216606,-2.6614130793 C,0,-0.1097648243,-1.1409844559,-2.6128909718 O,0,0.2307968328,-0.0254672605,-3.4054500938 O,0,0.1635838491,2.2034879637,-3.1904046773 O,0,0.0993344201,-2.2403422362,-3.0955663021 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4415 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5835 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1252 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1199 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4406 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0956 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.6679 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4415 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4407 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0956 calculate D2E/DX2 analytically ! ! R11 R(3,19) 2.668 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1252 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1199 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1191 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1251 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5874 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1191 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1251 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0896 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.3593 calculate D2E/DX2 analytically ! ! R21 R(17,22) 1.4922 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.0896 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4922 calculate D2E/DX2 analytically ! ! R24 R(21,23) 1.4101 calculate D2E/DX2 analytically ! ! R25 R(21,24) 1.2187 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.4101 calculate D2E/DX2 analytically ! ! R27 R(22,25) 1.2187 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.3649 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.645 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 111.9717 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 104.1461 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.3519 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 107.9936 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 118.9612 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 119.766 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 110.1459 calculate D2E/DX2 analytically ! ! A10 A(9,2,16) 121.2402 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 96.5522 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 61.52 calculate D2E/DX2 analytically ! ! A13 A(4,3,12) 118.9595 calculate D2E/DX2 analytically ! ! A14 A(4,3,15) 119.7697 calculate D2E/DX2 analytically ! ! A15 A(4,3,19) 110.162 calculate D2E/DX2 analytically ! ! A16 A(12,3,15) 121.2384 calculate D2E/DX2 analytically ! ! A17 A(12,3,19) 96.5398 calculate D2E/DX2 analytically ! ! A18 A(15,3,19) 61.5221 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.3634 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 104.1486 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.3464 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 110.6423 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 111.9772 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 107.9948 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 112.1395 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 110.7359 calculate D2E/DX2 analytically ! ! A27 A(2,9,12) 112.2906 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 107.9781 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 109.3546 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 103.9497 calculate D2E/DX2 analytically ! ! A31 A(3,12,9) 112.2933 calculate D2E/DX2 analytically ! ! A32 A(3,12,13) 112.1355 calculate D2E/DX2 analytically ! ! A33 A(3,12,14) 110.7383 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 109.3584 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 103.9471 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 107.9759 calculate D2E/DX2 analytically ! ! A37 A(2,17,18) 79.2959 calculate D2E/DX2 analytically ! ! A38 A(2,17,19) 104.3432 calculate D2E/DX2 analytically ! ! A39 A(2,17,22) 92.4923 calculate D2E/DX2 analytically ! ! A40 A(18,17,19) 129.4737 calculate D2E/DX2 analytically ! ! A41 A(18,17,22) 122.4671 calculate D2E/DX2 analytically ! ! A42 A(19,17,22) 107.8477 calculate D2E/DX2 analytically ! ! A43 A(3,19,17) 104.3263 calculate D2E/DX2 analytically ! ! A44 A(3,19,20) 79.2944 calculate D2E/DX2 analytically ! ! A45 A(3,19,21) 92.5244 calculate D2E/DX2 analytically ! ! A46 A(17,19,20) 129.4744 calculate D2E/DX2 analytically ! ! A47 A(17,19,21) 107.8481 calculate D2E/DX2 analytically ! ! A48 A(20,19,21) 122.4648 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.4164 calculate D2E/DX2 analytically ! ! A50 A(19,21,24) 134.8679 calculate D2E/DX2 analytically ! ! A51 A(23,21,24) 116.7156 calculate D2E/DX2 analytically ! ! A52 A(17,22,23) 108.4165 calculate D2E/DX2 analytically ! ! A53 A(17,22,25) 134.8683 calculate D2E/DX2 analytically ! ! A54 A(23,22,25) 116.7151 calculate D2E/DX2 analytically ! ! A55 A(21,23,22) 107.4691 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -45.8264 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 132.1251 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 64.1691 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 70.1138 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,16) -111.9347 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -179.8907 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -169.3573 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,16) 8.5942 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -59.3618 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0514 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 119.7399 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -125.0353 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -119.8452 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0538 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 115.171 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 124.9303 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -115.2783 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0535 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) 169.4551 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) -69.8587 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,12) 45.8491 calculate D2E/DX2 analytically ! ! D22 D(16,2,9,10) -8.4651 calculate D2E/DX2 analytically ! ! D23 D(16,2,9,11) 112.221 calculate D2E/DX2 analytically ! ! D24 D(16,2,9,12) -132.0711 calculate D2E/DX2 analytically ! ! D25 D(17,2,9,10) 52.0814 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,11) 172.7676 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,12) -71.5245 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,18) 172.5531 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,19) -59.1699 calculate D2E/DX2 analytically ! ! D30 D(1,2,17,22) 49.964 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,18) -63.301 calculate D2E/DX2 analytically ! ! D32 D(9,2,17,19) 64.9759 calculate D2E/DX2 analytically ! ! D33 D(9,2,17,22) 174.1098 calculate D2E/DX2 analytically ! ! D34 D(16,2,17,18) 58.8125 calculate D2E/DX2 analytically ! ! D35 D(16,2,17,19) -172.9106 calculate D2E/DX2 analytically ! ! D36 D(16,2,17,22) -63.7767 calculate D2E/DX2 analytically ! ! D37 D(12,3,4,1) 45.8812 calculate D2E/DX2 analytically ! ! D38 D(12,3,4,7) -70.0595 calculate D2E/DX2 analytically ! ! D39 D(12,3,4,8) 169.4081 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -132.0754 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) 111.9838 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) -8.5485 calculate D2E/DX2 analytically ! ! D43 D(19,3,4,1) -64.1088 calculate D2E/DX2 analytically ! ! D44 D(19,3,4,7) 179.9504 calculate D2E/DX2 analytically ! ! D45 D(19,3,4,8) 59.4181 calculate D2E/DX2 analytically ! ! D46 D(4,3,12,9) -45.7974 calculate D2E/DX2 analytically ! ! D47 D(4,3,12,13) -169.4074 calculate D2E/DX2 analytically ! ! D48 D(4,3,12,14) 69.9104 calculate D2E/DX2 analytically ! ! D49 D(15,3,12,9) 132.1281 calculate D2E/DX2 analytically ! ! D50 D(15,3,12,13) 8.5181 calculate D2E/DX2 analytically ! ! D51 D(15,3,12,14) -112.1641 calculate D2E/DX2 analytically ! ! D52 D(19,3,12,9) 71.5866 calculate D2E/DX2 analytically ! ! D53 D(19,3,12,13) -52.0234 calculate D2E/DX2 analytically ! ! D54 D(19,3,12,14) -172.7056 calculate D2E/DX2 analytically ! ! D55 D(4,3,19,17) 59.2195 calculate D2E/DX2 analytically ! ! D56 D(4,3,19,20) -172.5023 calculate D2E/DX2 analytically ! ! D57 D(4,3,19,21) -49.9217 calculate D2E/DX2 analytically ! ! D58 D(12,3,19,17) -64.9241 calculate D2E/DX2 analytically ! ! D59 D(12,3,19,20) 63.354 calculate D2E/DX2 analytically ! ! D60 D(12,3,19,21) -174.0654 calculate D2E/DX2 analytically ! ! D61 D(15,3,19,17) 172.9578 calculate D2E/DX2 analytically ! ! D62 D(15,3,19,20) -58.7641 calculate D2E/DX2 analytically ! ! D63 D(15,3,19,21) 63.8165 calculate D2E/DX2 analytically ! ! D64 D(2,9,12,3) -0.049 calculate D2E/DX2 analytically ! ! D65 D(2,9,12,13) 125.0988 calculate D2E/DX2 analytically ! ! D66 D(2,9,12,14) -119.7948 calculate D2E/DX2 analytically ! ! D67 D(10,9,12,3) -125.1972 calculate D2E/DX2 analytically ! ! D68 D(10,9,12,13) -0.0494 calculate D2E/DX2 analytically ! ! D69 D(10,9,12,14) 115.057 calculate D2E/DX2 analytically ! ! D70 D(11,9,12,3) 119.6941 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,13) -115.1581 calculate D2E/DX2 analytically ! ! D72 D(11,9,12,14) -0.0517 calculate D2E/DX2 analytically ! ! D73 D(2,17,19,3) -0.0274 calculate D2E/DX2 analytically ! ! D74 D(2,17,19,20) -87.8471 calculate D2E/DX2 analytically ! ! D75 D(2,17,19,21) 97.4415 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,3) 87.8079 calculate D2E/DX2 analytically ! ! D77 D(18,17,19,20) -0.0118 calculate D2E/DX2 analytically ! ! D78 D(18,17,19,21) -174.7232 calculate D2E/DX2 analytically ! ! D79 D(22,17,19,3) -97.4672 calculate D2E/DX2 analytically ! ! D80 D(22,17,19,20) 174.7132 calculate D2E/DX2 analytically ! ! D81 D(22,17,19,21) 0.0018 calculate D2E/DX2 analytically ! ! D82 D(2,17,22,23) -106.2218 calculate D2E/DX2 analytically ! ! D83 D(2,17,22,25) 73.6654 calculate D2E/DX2 analytically ! ! D84 D(18,17,22,23) 174.8863 calculate D2E/DX2 analytically ! ! D85 D(18,17,22,25) -5.2265 calculate D2E/DX2 analytically ! ! D86 D(19,17,22,23) -0.2886 calculate D2E/DX2 analytically ! ! D87 D(19,17,22,25) 179.5986 calculate D2E/DX2 analytically ! ! D88 D(3,19,21,23) 106.2121 calculate D2E/DX2 analytically ! ! D89 D(3,19,21,24) -73.673 calculate D2E/DX2 analytically ! ! D90 D(17,19,21,23) 0.2856 calculate D2E/DX2 analytically ! ! D91 D(17,19,21,24) -179.5994 calculate D2E/DX2 analytically ! ! D92 D(20,19,21,23) -174.877 calculate D2E/DX2 analytically ! ! D93 D(20,19,21,24) 5.2379 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,22) -0.4615 calculate D2E/DX2 analytically ! ! D95 D(24,21,23,22) 179.4473 calculate D2E/DX2 analytically ! ! D96 D(17,22,23,21) 0.4626 calculate D2E/DX2 analytically ! ! D97 D(25,22,23,21) -179.4479 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.708727 -0.794592 -0.657733 2 6 0 1.545508 -1.312458 0.017968 3 6 0 1.583927 1.367066 -0.037991 4 6 0 2.731779 0.788358 -0.690181 5 1 0 3.646787 -1.071929 -0.101721 6 1 0 2.796508 -1.188512 -1.702418 7 1 0 3.677320 1.060896 -0.144561 8 1 0 2.831350 1.136306 -1.750008 9 6 0 1.155685 -0.733924 1.278434 10 1 0 0.145308 -1.083909 1.608624 11 1 0 1.895252 -0.998618 2.083950 12 6 0 1.177796 0.853004 1.245085 13 1 0 0.177491 1.244608 1.558817 14 1 0 1.924204 1.130575 2.039885 15 1 0 1.018052 2.161638 -0.536705 16 1 0 0.956544 -2.110547 -0.447283 17 6 0 -0.665603 -0.647833 -1.318863 18 1 0 -1.078276 -1.318719 -0.565949 19 6 0 -0.645934 0.710980 -1.347859 20 1 0 -1.038708 1.425037 -0.624589 21 6 0 -0.076902 1.132217 -2.661413 22 6 0 -0.109765 -1.140984 -2.612891 23 8 0 0.230797 -0.025467 -3.405450 24 8 0 0.163584 2.203488 -3.190405 25 8 0 0.099334 -2.240342 -3.095566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441470 0.000000 3 C 2.514363 2.680384 0.000000 4 C 1.583451 2.514388 1.441465 0.000000 5 H 1.125176 2.118384 3.195020 2.155039 0.000000 6 H 1.119931 2.130749 3.282019 2.221898 1.816259 7 H 2.155076 3.194346 2.118347 1.125178 2.133474 8 H 2.221816 3.282617 2.130802 1.119918 2.873689 9 C 2.482814 1.440639 2.516053 2.945652 2.867867 10 H 3.433831 2.131428 3.284546 3.934428 3.896894 11 H 2.867088 2.118749 3.193121 3.404243 2.801858 12 C 2.946021 2.516000 1.440655 2.482801 3.408104 13 H 3.934283 3.283942 2.131397 3.433736 4.489960 14 H 3.405714 3.193739 2.118793 2.867499 3.522044 15 H 3.407687 3.557418 1.095571 2.201435 4.189919 16 H 2.201402 1.095575 3.557376 3.407949 2.904401 17 C 3.441618 2.667931 3.280371 3.741670 4.500888 18 H 3.824202 2.687981 3.818311 4.355655 4.754222 19 C 3.741226 3.280580 2.668049 3.442017 4.812388 20 H 4.355585 3.819023 2.688061 3.824427 5.334988 21 C 3.935359 3.973378 3.113816 3.448577 5.027538 22 C 3.447684 3.112997 3.973540 3.936185 4.519117 23 O 3.779106 3.886464 3.887144 3.780200 4.866076 24 O 4.677677 4.956334 3.557343 3.853484 5.692190 25 O 3.852552 3.556190 4.956427 4.678533 4.786722 6 7 8 9 10 6 H 0.000000 7 H 2.874472 0.000000 8 H 2.325566 1.816264 0.000000 9 C 3.432846 3.406602 3.934092 0.000000 10 H 4.242971 4.488759 4.839896 1.119097 0.000000 11 H 3.896782 3.519038 4.487028 1.125112 1.815355 12 C 3.933928 2.867395 3.432941 1.587433 2.224820 13 H 4.838902 3.896672 4.242997 2.224874 2.329271 14 H 4.488197 2.801799 3.896952 2.155640 2.873046 15 H 3.968035 2.904672 2.410697 3.420227 3.987192 16 H 2.410597 4.189548 3.969137 2.216495 2.436975 17 C 3.525005 4.812455 3.949394 3.173399 3.068863 18 H 4.040107 5.334401 4.765954 2.955388 2.506205 19 C 3.947681 4.501211 3.526206 3.497285 3.548026 20 H 4.764581 4.754361 4.040703 3.619112 3.561453 21 C 3.816010 4.520378 3.047721 4.530359 4.815995 22 C 3.045922 5.028215 3.818478 4.112113 4.229599 23 O 3.291787 4.867454 3.294401 4.826604 5.125285 24 O 4.544453 4.788426 3.214124 5.439042 5.817043 25 O 3.212780 5.692854 4.547108 4.745214 4.844467 11 12 13 14 15 11 H 0.000000 12 C 2.155677 0.000000 13 H 2.873765 1.119103 0.000000 14 H 2.129846 1.125111 1.815333 0.000000 15 H 4.198158 2.216488 2.436945 2.919421 0.000000 16 H 2.919709 3.419898 3.986029 4.198481 4.273564 17 C 4.273192 3.496350 3.545869 4.599024 3.367431 18 H 3.995785 3.617470 3.558402 4.669507 4.063044 19 C 4.599747 3.173252 3.067826 4.272994 2.351857 20 H 4.671018 2.955638 2.505786 3.995620 2.186451 21 C 5.563121 4.112536 4.229385 5.109464 2.602502 22 C 5.108882 4.529656 4.814220 5.562853 4.060768 23 O 5.818157 4.826593 5.124440 5.818568 3.692276 24 O 6.408664 4.746157 4.845075 5.621997 2.788188 25 O 5.620907 5.438118 5.815004 6.408283 5.173901 16 17 18 19 20 16 H 0.000000 17 C 2.351711 0.000000 18 H 2.186679 1.089618 0.000000 19 C 3.367490 1.359264 2.217652 0.000000 20 H 4.063597 2.217659 2.744667 1.089618 0.000000 21 C 4.060283 2.305989 3.376508 1.492200 2.271446 22 C 2.601331 1.492200 2.271470 2.305982 3.376499 23 O 3.691208 2.354722 3.383628 2.354717 3.383606 24 O 5.173432 3.510021 4.564638 2.505569 2.938520 25 O 2.786586 2.505572 2.938557 3.510015 4.564633 21 22 23 24 25 21 C 0.000000 22 C 2.273956 0.000000 23 O 1.410142 1.410146 0.000000 24 O 1.218724 3.404958 2.240313 0.000000 25 O 3.404952 1.218723 2.240308 4.445306 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357092 0.791195 1.455617 2 6 0 1.420334 1.340071 0.124238 3 6 0 1.420708 -1.340312 0.123457 4 6 0 1.358019 -0.792255 1.455195 5 1 0 2.276844 1.066564 2.042345 6 1 0 0.463219 1.161632 2.019543 7 1 0 2.278635 -1.066909 2.040905 8 1 0 0.465088 -1.163934 2.019769 9 6 0 2.370380 0.794030 -0.811011 10 1 0 2.198182 1.165557 -1.852497 11 1 0 3.421517 1.064916 -0.515023 12 6 0 2.370123 -0.793402 -0.811950 13 1 0 2.196910 -1.163713 -1.853707 14 1 0 3.421450 -1.064928 -0.517228 15 1 0 0.728256 -2.136942 -0.170085 16 1 0 0.727723 2.136622 -0.169158 17 6 0 -0.770839 0.679536 -1.247006 18 1 0 -0.297870 1.372109 -1.942642 19 6 0 -0.771115 -0.679729 -1.246954 20 1 0 -0.298574 -1.372558 -1.942627 21 6 0 -1.674340 -1.136855 -0.150650 22 6 0 -1.673848 1.137101 -0.150707 23 8 0 -2.209617 0.000253 0.488853 24 8 0 -2.021942 -2.222448 0.280567 25 8 0 -2.020998 2.222858 0.280458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501299 0.7172781 0.5889661 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0835106248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\EndoTS_opt_freq_fromEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699435597795E-02 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 64 NOA= 35 NOB= 35 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=895492. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 78. LinEq1: Iter= 0 NonCon= 78 RMS=3.70D-01 Max=9.56D+00 NDo= 78 AX will form 78 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 78 RMS=7.04D-02 Max=6.79D-01 NDo= 78 LinEq1: Iter= 2 NonCon= 78 RMS=2.20D-02 Max=3.53D-01 NDo= 78 LinEq1: Iter= 3 NonCon= 78 RMS=3.71D-03 Max=3.13D-02 NDo= 78 LinEq1: Iter= 4 NonCon= 78 RMS=4.35D-04 Max=3.15D-03 NDo= 78 LinEq1: Iter= 5 NonCon= 78 RMS=5.52D-05 Max=6.05D-04 NDo= 78 LinEq1: Iter= 6 NonCon= 78 RMS=9.00D-06 Max=9.38D-05 NDo= 78 LinEq1: Iter= 7 NonCon= 78 RMS=1.22D-06 Max=1.34D-05 NDo= 78 LinEq1: Iter= 8 NonCon= 43 RMS=2.84D-07 Max=5.45D-06 NDo= 78 LinEq1: Iter= 9 NonCon= 3 RMS=6.49D-08 Max=9.76D-07 NDo= 78 LinEq1: Iter= 10 NonCon= 2 RMS=1.51D-08 Max=1.66D-07 NDo= 78 LinEq1: Iter= 11 NonCon= 0 RMS=2.65D-09 Max=2.79D-08 NDo= 78 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 123.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55044 -1.45072 -1.43451 -1.37943 -1.26190 Alpha occ. eigenvalues -- -1.17212 -1.16890 -0.97893 -0.90144 -0.84720 Alpha occ. eigenvalues -- -0.83927 -0.82591 -0.68498 -0.67670 -0.65595 Alpha occ. eigenvalues -- -0.64053 -0.62967 -0.59903 -0.58739 -0.57807 Alpha occ. eigenvalues -- -0.55991 -0.55516 -0.55507 -0.53199 -0.51557 Alpha occ. eigenvalues -- -0.47650 -0.47114 -0.46734 -0.45250 -0.45145 Alpha occ. eigenvalues -- -0.43909 -0.43488 -0.43081 -0.41381 -0.26887 Alpha virt. eigenvalues -- -0.05616 -0.04521 0.04698 0.04784 0.05922 Alpha virt. eigenvalues -- 0.07849 0.09631 0.12090 0.12468 0.12516 Alpha virt. eigenvalues -- 0.13185 0.13658 0.13861 0.14070 0.14549 Alpha virt. eigenvalues -- 0.14850 0.14878 0.15530 0.15809 0.15935 Alpha virt. eigenvalues -- 0.16165 0.17411 0.17723 0.18514 0.18644 Alpha virt. eigenvalues -- 0.18946 0.19334 0.22046 0.22332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.132739 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.225539 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.225530 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.132711 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.894010 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900391 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.894066 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900383 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.126845 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.917227 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895377 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.126865 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.917254 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.895339 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862389 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862379 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.170394 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.816384 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.170405 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.816388 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.681729 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.681728 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.257543 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.248188 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 C 0.000000 22 C 0.000000 23 O 0.000000 24 O 0.000000 25 O 6.248198 Mulliken charges: 1 1 C -0.132739 2 C -0.225539 3 C -0.225530 4 C -0.132711 5 H 0.105990 6 H 0.099609 7 H 0.105934 8 H 0.099617 9 C -0.126845 10 H 0.082773 11 H 0.104623 12 C -0.126865 13 H 0.082746 14 H 0.104661 15 H 0.137611 16 H 0.137621 17 C -0.170394 18 H 0.183616 19 C -0.170405 20 H 0.183612 21 C 0.318271 22 C 0.318272 23 O -0.257543 24 O -0.248188 25 O -0.248198 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072860 2 C -0.087918 3 C -0.087919 4 C 0.072840 9 C 0.060551 12 C 0.060543 17 C 0.013222 19 C 0.013208 21 C 0.318271 22 C 0.318272 23 O -0.257543 24 O -0.248188 25 O -0.248198 APT charges: 1 1 C -0.101228 2 C -0.287442 3 C -0.287360 4 C -0.101032 5 H 0.065224 6 H 0.061017 7 H 0.065108 8 H 0.061032 9 C -0.070987 10 H 0.041742 11 H 0.061139 12 C -0.071215 13 H 0.041699 14 H 0.061232 15 H 0.156869 16 H 0.156876 17 C -0.074494 18 H 0.128272 19 C -0.074535 20 H 0.128259 21 C 1.063495 22 C 1.063401 23 O -0.765072 24 O -0.661030 25 O -0.660989 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025013 2 C -0.130566 3 C -0.130491 4 C 0.025109 9 C 0.031894 12 C 0.031716 17 C 0.053778 19 C 0.053724 21 C 1.063495 22 C 1.063401 23 O -0.765072 24 O -0.661030 25 O -0.660989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5848 Y= -0.0008 Z= -2.7711 Tot= 5.3572 N-N= 4.790835106248D+02 E-N=-8.579774820590D+02 KE=-4.842916502395D+01 Exact polarizability: 115.127 -0.009 171.354 1.177 0.025 82.888 Approx polarizability: 68.097 -0.003 171.595 -4.771 0.024 62.143 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -230.8546 -1.0877 -0.5413 -0.0084 0.2680 0.2930 Low frequencies --- 0.8323 34.9650 51.7533 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 109.0247636 24.5637692 28.0255554 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -230.8546 34.9649 51.7533 Red. masses -- 5.7094 2.3067 3.8777 Frc consts -- 0.1793 0.0017 0.0061 IR Inten -- 100.3378 0.1847 5.8888 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 0.07 0.15 0.05 -0.01 0.22 -0.01 0.08 2 6 0.15 0.00 0.09 0.05 0.01 -0.03 0.03 0.00 0.07 3 6 0.15 0.00 0.09 -0.05 0.01 0.03 0.03 0.00 0.06 4 6 0.14 -0.04 0.07 -0.15 0.05 0.01 0.22 0.00 0.07 5 1 0.15 -0.05 0.10 0.30 -0.10 -0.17 0.31 -0.01 -0.06 6 1 0.14 0.01 0.07 0.31 0.22 0.12 0.31 0.00 0.21 7 1 0.15 0.05 0.10 -0.30 -0.10 0.17 0.30 -0.01 -0.06 8 1 0.14 -0.01 0.07 -0.31 0.22 -0.12 0.30 0.00 0.20 9 6 0.10 0.04 0.06 -0.04 -0.06 -0.09 -0.09 0.00 -0.06 10 1 0.06 0.01 0.06 -0.19 -0.17 -0.11 -0.22 0.00 -0.03 11 1 0.13 -0.04 0.01 -0.01 0.03 -0.26 -0.05 0.01 -0.19 12 6 0.10 -0.04 0.06 0.04 -0.06 0.09 -0.08 0.00 -0.06 13 1 0.06 -0.01 0.06 0.19 -0.17 0.11 -0.21 0.00 -0.04 14 1 0.13 0.04 0.01 0.01 0.03 0.26 -0.05 0.00 -0.19 15 1 -0.17 0.32 -0.05 -0.04 0.01 0.01 0.00 -0.01 0.17 16 1 -0.17 -0.32 -0.05 0.04 0.01 -0.01 0.00 0.01 0.18 17 6 -0.29 -0.02 -0.21 -0.02 0.05 0.02 0.08 0.00 0.09 18 1 -0.22 0.01 -0.14 -0.04 0.08 0.04 0.14 0.00 0.12 19 6 -0.29 0.02 -0.21 0.02 0.05 -0.02 0.08 0.00 0.09 20 1 -0.22 -0.01 -0.14 0.04 0.08 -0.04 0.14 0.00 0.12 21 6 -0.10 0.00 -0.05 0.03 0.00 -0.03 -0.05 0.00 -0.02 22 6 -0.10 0.00 -0.05 -0.03 0.00 0.03 -0.05 0.00 -0.03 23 8 -0.01 0.00 0.03 0.00 -0.04 0.00 -0.13 0.00 -0.09 24 8 -0.01 0.00 0.01 0.05 -0.02 -0.06 -0.11 0.00 -0.07 25 8 -0.01 0.00 0.01 -0.05 -0.02 0.06 -0.12 0.00 -0.08 4 5 6 A A A Frequencies -- 53.4476 75.5492 96.3500 Red. masses -- 4.4928 3.9378 4.8864 Frc consts -- 0.0076 0.0132 0.0267 IR Inten -- 0.4509 0.6300 1.8061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.17 -0.07 0.07 0.00 0.03 -0.02 0.00 -0.10 2 6 0.04 0.06 -0.11 -0.07 0.04 0.05 0.13 0.00 -0.09 3 6 -0.04 0.06 0.12 0.08 0.04 -0.05 0.13 0.00 -0.09 4 6 0.08 0.17 0.08 -0.07 0.00 -0.03 -0.02 0.00 -0.10 5 1 -0.17 0.30 0.02 0.17 -0.10 -0.09 -0.09 0.00 0.01 6 1 -0.17 0.15 -0.22 0.17 0.03 0.18 -0.09 0.00 -0.21 7 1 0.18 0.30 -0.02 -0.18 -0.10 0.09 -0.09 0.00 0.01 8 1 0.19 0.15 0.23 -0.18 0.03 -0.18 -0.09 0.00 -0.21 9 6 0.07 -0.05 -0.02 -0.11 0.13 -0.04 0.24 0.00 0.01 10 1 0.20 -0.06 -0.04 -0.27 0.07 -0.03 0.36 0.00 -0.01 11 1 0.07 -0.14 0.08 -0.11 0.28 -0.17 0.21 0.00 0.13 12 6 -0.08 -0.05 0.01 0.11 0.13 0.04 0.24 0.00 0.01 13 1 -0.21 -0.06 0.04 0.27 0.07 0.03 0.36 0.00 -0.01 14 1 -0.07 -0.14 -0.09 0.11 0.28 0.17 0.21 0.00 0.13 15 1 -0.10 0.08 0.21 0.14 0.02 -0.13 0.19 -0.02 -0.17 16 1 0.10 0.08 -0.20 -0.14 0.02 0.13 0.19 0.02 -0.17 17 6 0.02 -0.02 0.03 0.05 -0.12 -0.01 0.01 0.00 0.13 18 1 0.02 -0.01 0.05 0.10 -0.17 -0.02 0.04 -0.01 0.15 19 6 -0.02 -0.02 -0.03 -0.05 -0.12 0.01 0.01 0.00 0.13 20 1 -0.01 -0.01 -0.04 -0.10 -0.17 0.02 0.04 0.01 0.15 21 6 -0.06 -0.05 -0.08 -0.10 -0.04 0.01 -0.09 0.00 0.05 22 6 0.06 -0.05 0.08 0.10 -0.04 -0.01 -0.09 0.00 0.05 23 8 0.00 -0.07 0.00 0.00 0.01 0.00 -0.15 0.00 0.00 24 8 -0.15 -0.06 -0.18 -0.21 -0.01 0.00 -0.16 0.00 0.00 25 8 0.14 -0.06 0.18 0.21 -0.01 0.00 -0.16 0.00 0.00 7 8 9 A A A Frequencies -- 145.6739 159.6941 302.8677 Red. masses -- 3.1184 15.6977 2.1715 Frc consts -- 0.0390 0.2359 0.1174 IR Inten -- 0.8633 1.0314 0.1793 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.05 0.05 0.00 0.00 0.01 0.04 0.00 -0.03 2 6 0.14 0.08 0.07 0.00 0.00 0.01 -0.13 -0.05 -0.06 3 6 -0.14 0.08 -0.07 0.00 0.00 0.01 0.13 -0.05 0.06 4 6 -0.12 0.05 -0.05 0.00 0.00 0.01 -0.04 0.00 0.03 5 1 0.18 -0.11 0.02 0.01 0.00 0.01 0.19 -0.03 -0.23 6 1 0.20 0.14 0.11 0.01 -0.01 0.02 0.18 0.06 0.14 7 1 -0.18 -0.11 -0.02 0.01 0.00 0.01 -0.19 -0.03 0.23 8 1 -0.20 0.14 -0.11 0.01 0.01 0.02 -0.18 0.06 -0.14 9 6 0.15 0.05 0.09 -0.01 0.00 0.01 0.02 0.00 0.06 10 1 0.32 0.20 0.12 -0.02 0.00 0.01 0.25 0.07 0.05 11 1 0.16 -0.16 0.24 -0.01 0.00 0.00 -0.04 -0.05 0.32 12 6 -0.15 0.05 -0.09 -0.01 0.00 0.01 -0.02 0.00 -0.06 13 1 -0.32 0.20 -0.12 -0.02 0.00 0.01 -0.25 0.07 -0.05 14 1 -0.16 -0.16 -0.24 -0.01 0.00 0.00 0.04 -0.04 -0.32 15 1 -0.10 0.03 -0.03 -0.01 0.00 0.01 0.18 -0.11 0.08 16 1 0.10 0.03 0.03 -0.01 0.00 0.01 -0.18 -0.11 -0.08 17 6 0.01 -0.07 0.00 0.01 0.00 0.00 -0.09 0.01 -0.07 18 1 0.06 -0.08 0.02 -0.06 0.00 -0.05 -0.21 0.01 -0.16 19 6 -0.01 -0.06 0.00 0.01 0.00 0.00 0.09 0.01 0.07 20 1 -0.06 -0.08 -0.02 -0.06 0.00 -0.05 0.21 0.01 0.16 21 6 -0.01 -0.04 0.02 0.09 0.00 0.06 0.06 0.01 0.04 22 6 0.01 -0.04 -0.02 0.09 0.00 0.06 -0.06 0.01 -0.04 23 8 0.00 -0.03 0.00 0.57 0.00 0.47 0.00 0.01 0.00 24 8 0.00 -0.04 0.05 -0.34 -0.01 -0.30 -0.04 0.01 -0.05 25 8 0.00 -0.04 -0.05 -0.34 0.01 -0.30 0.04 0.01 0.05 10 11 12 A A A Frequencies -- 328.4387 368.6052 384.1910 Red. masses -- 3.2806 1.9815 12.8168 Frc consts -- 0.2085 0.1586 1.1146 IR Inten -- 0.0083 14.3264 21.3174 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.04 -0.08 -0.01 0.04 -0.01 0.00 0.02 2 6 -0.13 -0.04 -0.07 0.15 0.02 0.07 0.04 0.00 0.02 3 6 0.13 -0.04 0.07 0.15 -0.02 0.07 0.04 0.00 0.02 4 6 -0.02 0.01 0.04 -0.08 0.01 0.04 -0.01 0.00 0.02 5 1 0.15 0.00 -0.23 -0.23 0.01 0.27 -0.05 0.01 0.07 6 1 0.14 0.06 0.10 -0.22 -0.01 -0.17 -0.05 0.00 -0.03 7 1 -0.15 0.00 0.23 -0.23 -0.01 0.27 -0.05 -0.01 0.07 8 1 -0.14 0.06 -0.10 -0.22 0.01 -0.17 -0.05 0.00 -0.03 9 6 -0.01 -0.01 0.04 -0.03 -0.01 -0.09 -0.01 0.00 -0.02 10 1 0.20 0.04 0.03 -0.28 -0.01 -0.05 -0.07 0.00 -0.01 11 1 -0.06 -0.04 0.27 0.04 0.01 -0.36 0.01 0.01 -0.09 12 6 0.01 -0.01 -0.04 -0.03 0.01 -0.09 -0.01 0.00 -0.02 13 1 -0.20 0.04 -0.02 -0.28 0.01 -0.05 -0.07 0.00 -0.01 14 1 0.06 -0.04 -0.27 0.04 -0.01 -0.36 0.01 -0.01 -0.09 15 1 0.01 0.08 0.00 0.17 -0.06 0.07 0.05 -0.02 0.03 16 1 -0.01 0.08 0.00 0.17 0.06 0.07 0.05 0.02 0.03 17 6 0.17 0.01 0.14 0.00 0.00 0.01 0.12 0.02 -0.17 18 1 0.32 0.01 0.24 0.05 0.01 0.05 0.15 -0.02 -0.18 19 6 -0.17 0.01 -0.14 0.00 0.00 0.01 0.12 -0.02 -0.17 20 1 -0.32 0.01 -0.24 0.05 -0.01 0.05 0.15 0.02 -0.18 21 6 -0.10 0.00 -0.09 -0.01 0.00 0.00 0.11 -0.01 -0.15 22 6 0.10 0.00 0.09 -0.01 0.00 0.00 0.11 0.01 -0.15 23 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.20 0.00 -0.22 24 8 0.07 0.00 0.04 0.01 -0.01 -0.01 -0.28 0.30 0.35 25 8 -0.07 0.00 -0.04 0.01 0.01 -0.01 -0.28 -0.30 0.35 13 14 15 A A A Frequencies -- 488.2829 527.1440 601.2363 Red. masses -- 4.8384 6.3016 3.2032 Frc consts -- 0.6797 1.0317 0.6822 IR Inten -- 0.0217 5.6146 2.6996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.20 0.20 0.00 0.01 0.01 0.02 0.01 -0.09 2 6 -0.06 0.00 0.13 0.00 0.00 0.01 0.04 0.26 0.02 3 6 0.06 0.00 -0.13 0.00 0.00 -0.01 0.04 -0.26 0.02 4 6 0.01 0.20 -0.20 0.00 0.01 -0.01 0.02 -0.01 -0.09 5 1 -0.04 0.16 0.24 -0.01 0.01 0.03 0.07 -0.07 -0.12 6 1 -0.01 0.16 0.23 0.00 0.00 0.00 0.07 -0.03 0.01 7 1 0.04 0.16 -0.24 0.01 0.01 -0.03 0.07 0.07 -0.12 8 1 0.01 0.16 -0.23 0.01 0.00 0.00 0.07 0.03 0.01 9 6 -0.14 -0.19 0.14 0.00 0.00 0.00 -0.06 0.01 0.08 10 1 -0.17 -0.16 0.15 -0.02 0.00 0.00 0.05 -0.03 0.05 11 1 -0.16 -0.15 0.18 0.00 0.01 -0.02 -0.04 -0.07 0.12 12 6 0.14 -0.19 -0.14 0.00 0.00 0.00 -0.06 -0.01 0.08 13 1 0.17 -0.16 -0.15 0.02 0.00 0.00 0.05 0.03 0.05 14 1 0.16 -0.15 -0.18 0.00 0.01 0.02 -0.04 0.07 0.12 15 1 0.04 -0.02 -0.04 0.02 -0.04 0.01 0.25 -0.47 0.10 16 1 -0.04 -0.02 0.04 -0.02 -0.04 -0.01 0.25 0.47 0.10 17 6 0.00 0.00 0.00 0.10 -0.14 -0.13 -0.02 0.00 -0.01 18 1 0.00 0.01 0.01 0.27 -0.39 -0.25 0.19 0.01 0.14 19 6 0.00 0.00 0.00 -0.10 -0.14 0.13 -0.02 0.00 -0.01 20 1 0.00 0.01 -0.01 -0.27 -0.39 0.26 0.19 -0.01 0.14 21 6 0.00 0.00 0.00 -0.14 0.15 0.18 -0.08 0.00 -0.06 22 6 0.00 0.00 0.00 0.14 0.15 -0.18 -0.08 0.00 -0.06 23 8 0.00 0.00 0.00 0.00 0.21 0.00 0.04 0.00 0.04 24 8 0.00 0.00 0.00 0.15 -0.09 -0.19 0.02 0.00 0.02 25 8 0.00 0.00 0.00 -0.15 -0.09 0.19 0.02 0.00 0.02 16 17 18 A A A Frequencies -- 630.8935 670.7632 692.5757 Red. masses -- 4.4332 1.9852 2.0655 Frc consts -- 1.0396 0.5262 0.5837 IR Inten -- 0.5166 9.2263 81.9194 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.05 -0.03 -0.06 -0.06 0.01 0.06 -0.03 2 6 -0.03 -0.14 -0.02 -0.01 0.12 0.00 0.02 0.05 0.00 3 6 -0.03 0.14 -0.02 0.01 0.12 0.00 0.02 -0.05 0.00 4 6 0.00 0.04 0.05 0.03 -0.06 0.06 0.01 -0.06 -0.03 5 1 -0.01 0.06 0.01 0.06 -0.10 -0.16 -0.08 -0.01 0.11 6 1 0.00 0.01 0.02 0.04 -0.05 0.04 -0.09 -0.04 -0.12 7 1 -0.01 -0.06 0.01 -0.06 -0.11 0.16 -0.08 0.01 0.11 8 1 0.00 -0.01 0.02 -0.04 -0.04 -0.04 -0.09 0.04 -0.12 9 6 0.04 -0.04 -0.04 -0.07 -0.05 0.02 -0.03 0.12 0.00 10 1 0.05 0.02 -0.02 0.04 -0.04 0.01 0.01 0.08 -0.01 11 1 0.00 0.05 0.00 -0.08 -0.10 0.14 0.01 -0.13 0.02 12 6 0.04 0.04 -0.04 0.07 -0.06 -0.02 -0.03 -0.12 0.00 13 1 0.05 -0.02 -0.02 -0.04 -0.05 -0.01 0.01 -0.08 -0.01 14 1 0.00 -0.05 0.00 0.08 -0.10 -0.14 0.01 0.13 0.02 15 1 0.07 0.02 0.07 -0.34 0.47 -0.14 -0.44 0.37 -0.10 16 1 0.07 -0.02 0.07 0.33 0.46 0.14 -0.44 -0.38 -0.11 17 6 0.03 0.00 0.03 0.01 0.02 -0.02 0.06 -0.02 0.01 18 1 0.47 -0.01 0.32 0.13 0.03 0.07 0.16 0.03 0.13 19 6 0.03 0.00 0.03 -0.01 0.02 0.02 0.06 0.02 0.01 20 1 0.48 0.01 0.32 -0.13 0.03 -0.07 0.17 -0.03 0.13 21 6 -0.24 0.00 -0.19 0.06 -0.01 0.09 -0.02 0.08 -0.01 22 6 -0.24 0.00 -0.19 -0.06 -0.01 -0.09 -0.02 -0.08 -0.01 23 8 0.12 0.00 0.12 0.00 -0.01 0.00 -0.04 0.00 0.07 24 8 0.06 0.00 0.05 -0.03 -0.02 -0.01 0.02 0.08 -0.02 25 8 0.06 0.00 0.05 0.03 -0.02 0.01 0.02 -0.08 -0.02 19 20 21 A A A Frequencies -- 699.9576 720.4728 728.3472 Red. masses -- 4.5835 3.5804 1.5685 Frc consts -- 1.3231 1.0950 0.4902 IR Inten -- 14.5192 0.2372 10.9962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.02 0.02 0.04 0.03 -0.06 0.12 -0.02 2 6 -0.01 -0.05 0.00 0.00 -0.09 -0.01 0.00 0.02 0.01 3 6 -0.01 0.05 0.00 0.00 -0.09 0.01 0.00 -0.01 0.01 4 6 -0.01 0.05 0.02 -0.02 0.04 -0.04 -0.06 -0.12 -0.02 5 1 0.07 0.00 -0.10 -0.04 0.07 0.09 0.15 -0.24 -0.18 6 1 0.09 0.05 0.10 -0.02 0.05 -0.03 0.13 0.20 0.17 7 1 0.07 0.00 -0.10 0.04 0.08 -0.09 0.15 0.24 -0.18 8 1 0.09 -0.05 0.10 0.03 0.04 0.03 0.13 -0.20 0.17 9 6 0.03 -0.11 0.00 0.04 0.03 -0.02 0.04 -0.06 0.03 10 1 -0.02 -0.07 0.01 -0.01 0.03 -0.02 -0.26 -0.19 0.02 11 1 -0.01 0.11 -0.02 0.05 0.06 -0.08 0.05 0.19 -0.26 12 6 0.03 0.11 0.00 -0.04 0.04 0.02 0.04 0.06 0.03 13 1 -0.02 0.07 0.01 0.00 0.03 0.02 -0.26 0.19 0.02 14 1 -0.01 -0.11 -0.02 -0.05 0.06 0.08 0.05 -0.19 -0.27 15 1 0.37 -0.31 0.09 0.13 -0.20 0.01 -0.08 0.13 -0.20 16 1 0.37 0.31 0.09 -0.13 -0.20 -0.02 -0.08 -0.13 -0.20 17 6 0.01 -0.01 -0.07 0.10 -0.01 0.09 0.02 0.00 0.01 18 1 -0.19 0.17 -0.02 0.44 -0.01 0.32 0.05 -0.01 0.02 19 6 0.01 0.01 -0.07 -0.10 -0.01 -0.09 0.02 0.00 0.01 20 1 -0.19 -0.17 -0.02 -0.44 -0.01 -0.32 0.05 0.02 0.03 21 6 0.01 0.21 0.02 0.23 0.00 0.16 -0.01 0.00 -0.01 22 6 0.01 -0.21 0.02 -0.23 0.00 -0.16 -0.01 0.00 -0.01 23 8 -0.15 0.00 0.16 0.00 -0.01 0.00 0.01 0.00 0.00 24 8 0.04 0.20 -0.06 -0.05 0.02 -0.04 0.00 0.00 0.00 25 8 0.04 -0.20 -0.06 0.05 0.02 0.04 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 769.2275 850.2100 885.1329 Red. masses -- 7.6459 1.4336 2.4761 Frc consts -- 2.6656 0.6106 1.1430 IR Inten -- 7.6896 4.4446 3.0941 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.03 0.07 -0.03 -0.03 -0.07 -0.15 -0.01 2 6 -0.01 -0.08 -0.01 -0.03 0.02 -0.01 0.00 0.01 0.02 3 6 0.01 -0.08 0.01 -0.03 -0.02 -0.01 0.00 -0.01 0.02 4 6 -0.01 0.03 -0.03 0.07 0.03 -0.03 -0.07 0.15 -0.01 5 1 -0.02 0.06 0.07 -0.12 0.19 0.14 0.14 -0.08 -0.31 6 1 -0.01 0.04 -0.01 -0.14 -0.23 -0.19 0.16 0.00 0.24 7 1 0.02 0.06 -0.07 -0.11 -0.19 0.13 0.14 0.08 -0.31 8 1 0.01 0.04 0.01 -0.14 0.23 -0.19 0.16 0.00 0.24 9 6 0.03 0.03 -0.01 0.02 -0.03 0.07 0.06 0.18 0.01 10 1 -0.01 0.03 -0.01 -0.22 -0.23 0.02 -0.21 0.09 0.03 11 1 0.03 0.05 -0.06 0.01 0.17 -0.15 0.14 0.04 -0.28 12 6 -0.03 0.03 0.01 0.02 0.03 0.07 0.06 -0.18 0.01 13 1 0.01 0.03 0.01 -0.22 0.23 0.02 -0.21 -0.09 0.03 14 1 -0.03 0.06 0.06 0.01 -0.17 -0.15 0.14 -0.04 -0.28 15 1 0.07 -0.13 0.01 -0.09 0.05 -0.05 -0.02 -0.03 0.13 16 1 -0.07 -0.13 -0.01 -0.09 -0.05 -0.05 -0.02 0.03 0.14 17 6 0.14 0.36 -0.15 0.04 0.01 0.03 0.02 0.00 0.02 18 1 0.09 0.37 -0.17 -0.31 -0.01 -0.21 -0.20 0.01 -0.13 19 6 -0.14 0.36 0.15 0.04 -0.01 0.03 0.02 0.00 0.02 20 1 -0.09 0.37 0.17 -0.31 0.01 -0.21 -0.20 -0.01 -0.13 21 6 -0.14 -0.08 0.16 -0.04 0.00 -0.04 -0.02 0.00 -0.02 22 6 0.14 -0.08 -0.16 -0.04 0.00 -0.04 -0.02 0.00 -0.02 23 8 0.00 -0.04 0.00 0.01 0.00 0.01 0.01 0.00 0.01 24 8 -0.07 -0.20 0.09 0.01 0.00 0.01 0.00 0.00 0.00 25 8 0.07 -0.20 -0.08 0.01 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 889.5830 920.7342 934.2072 Red. masses -- 1.5119 1.4417 1.7619 Frc consts -- 0.7049 0.7201 0.9060 IR Inten -- 22.8985 4.4158 17.9746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.04 0.09 -0.02 -0.01 -0.02 -0.04 -0.04 2 6 0.03 0.02 0.01 0.01 0.04 -0.01 0.03 0.13 0.02 3 6 0.03 -0.02 0.01 -0.01 0.04 0.01 -0.03 0.13 -0.02 4 6 -0.02 -0.07 0.04 -0.09 -0.02 0.01 0.02 -0.04 0.04 5 1 0.03 -0.09 0.02 -0.13 -0.04 0.31 0.05 -0.01 -0.15 6 1 0.05 0.16 0.07 -0.10 -0.03 -0.27 0.01 -0.13 0.04 7 1 0.03 0.09 0.02 0.13 -0.04 -0.31 -0.05 -0.01 0.14 8 1 0.05 -0.16 0.07 0.10 -0.03 0.27 -0.01 -0.13 -0.04 9 6 -0.02 0.00 -0.05 -0.07 -0.01 -0.05 0.00 -0.04 0.05 10 1 0.19 0.16 -0.02 0.25 -0.05 -0.10 -0.10 -0.13 0.03 11 1 -0.03 -0.14 0.15 -0.17 0.02 0.33 0.01 -0.04 -0.04 12 6 -0.02 0.00 -0.05 0.07 -0.01 0.05 0.00 -0.04 -0.05 13 1 0.19 -0.16 -0.02 -0.25 -0.05 0.10 0.10 -0.13 -0.03 14 1 -0.03 0.14 0.15 0.17 0.02 -0.33 -0.01 -0.04 0.04 15 1 0.05 -0.01 -0.05 0.20 -0.10 -0.11 0.41 -0.34 0.20 16 1 0.05 0.01 -0.05 -0.20 -0.10 0.11 -0.41 -0.34 -0.20 17 6 0.05 0.01 0.05 0.00 0.01 -0.01 0.08 0.02 0.05 18 1 -0.47 0.00 -0.32 0.06 0.00 0.03 -0.19 -0.01 -0.17 19 6 0.05 -0.01 0.05 0.00 0.01 0.01 -0.08 0.02 -0.05 20 1 -0.47 0.00 -0.32 -0.06 0.00 -0.03 0.19 -0.01 0.17 21 6 -0.06 0.00 -0.05 0.00 0.00 0.00 0.02 0.00 0.02 22 6 -0.06 0.00 -0.05 0.00 0.00 0.00 -0.02 0.00 -0.02 23 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 25 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 959.4305 1002.5771 1058.4561 Red. masses -- 1.4094 2.8274 2.3537 Frc consts -- 0.7644 1.6744 1.5536 IR Inten -- 22.4307 35.6999 12.4394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.04 0.17 0.08 -0.02 0.00 0.00 2 6 0.01 0.04 0.01 -0.10 0.00 -0.05 0.01 0.00 0.00 3 6 -0.01 0.04 -0.01 -0.10 0.00 -0.05 -0.01 0.00 0.00 4 6 0.02 -0.01 0.02 0.04 -0.17 0.08 0.02 0.00 0.00 5 1 0.03 0.02 -0.11 -0.07 0.22 0.16 0.02 0.03 -0.05 6 1 0.01 -0.05 0.04 -0.09 0.04 -0.04 0.01 -0.01 0.05 7 1 -0.03 0.02 0.11 -0.07 -0.22 0.16 -0.02 0.03 0.05 8 1 -0.01 -0.05 -0.04 -0.09 -0.04 -0.04 -0.01 -0.01 -0.05 9 6 0.01 -0.02 0.02 0.07 0.16 -0.02 0.00 0.00 -0.02 10 1 -0.05 -0.06 0.01 -0.09 0.03 -0.04 0.04 -0.01 -0.02 11 1 0.02 -0.01 -0.05 0.07 0.21 -0.15 -0.01 0.00 0.03 12 6 -0.01 -0.02 -0.02 0.07 -0.16 -0.02 0.00 0.00 0.02 13 1 0.05 -0.06 -0.01 -0.09 -0.03 -0.04 -0.04 -0.01 0.02 14 1 -0.02 -0.01 0.05 0.07 -0.21 -0.15 0.01 0.00 -0.03 15 1 0.19 -0.16 0.07 0.28 -0.39 0.08 0.05 -0.05 -0.01 16 1 -0.19 -0.16 -0.07 0.28 0.39 0.08 -0.05 -0.05 0.01 17 6 -0.09 0.01 -0.07 -0.02 0.01 -0.01 -0.08 -0.04 0.10 18 1 0.52 0.00 0.33 0.00 0.05 0.05 -0.26 0.42 0.43 19 6 0.09 0.01 0.07 -0.02 -0.01 -0.01 0.08 -0.04 -0.10 20 1 -0.53 0.00 -0.33 0.00 -0.05 0.05 0.26 0.42 -0.43 21 6 -0.03 0.00 -0.03 0.01 0.00 0.00 -0.04 -0.03 0.05 22 6 0.03 0.00 0.03 0.01 0.00 0.00 0.04 -0.03 -0.05 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.20 0.00 24 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.08 0.01 25 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.08 -0.01 31 32 33 A A A Frequencies -- 1062.7362 1091.6538 1103.0025 Red. masses -- 1.8803 4.2468 1.2769 Frc consts -- 1.2512 2.9819 0.9153 IR Inten -- 14.2524 7.3379 14.9195 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 -0.05 -0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.05 -0.01 0.02 0.00 0.01 0.00 0.00 0.01 0.00 4 6 -0.11 -0.01 0.08 0.00 0.00 -0.01 0.00 0.00 -0.01 5 1 -0.07 0.02 0.16 0.00 -0.05 0.02 0.00 -0.07 0.03 6 1 -0.09 0.09 -0.42 0.00 0.03 -0.04 0.00 0.04 -0.04 7 1 0.07 0.02 -0.16 0.00 0.05 0.02 0.00 0.07 0.03 8 1 0.09 0.09 0.42 0.00 -0.03 -0.04 0.00 -0.04 -0.04 9 6 0.01 -0.01 0.13 0.00 0.00 0.01 0.00 0.00 0.00 10 1 -0.37 0.09 0.21 -0.01 -0.01 0.00 -0.01 -0.02 0.00 11 1 0.07 0.03 -0.17 -0.01 0.00 0.01 -0.01 0.02 0.03 12 6 -0.01 -0.01 -0.13 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.37 0.09 -0.21 -0.01 0.01 0.00 -0.01 0.02 0.00 14 1 -0.07 0.03 0.17 -0.01 0.00 0.01 -0.01 -0.02 0.03 15 1 -0.04 0.08 -0.01 -0.02 0.01 0.06 -0.04 0.02 0.06 16 1 0.04 0.08 0.01 -0.02 -0.01 0.06 -0.04 -0.02 0.06 17 6 -0.01 -0.01 0.01 0.19 0.01 -0.22 -0.03 0.01 0.04 18 1 -0.02 0.05 0.05 -0.11 0.57 0.12 -0.26 0.51 0.39 19 6 0.01 -0.01 -0.01 0.19 -0.01 -0.22 -0.03 -0.01 0.04 20 1 0.02 0.05 -0.05 -0.11 -0.57 0.12 -0.26 -0.51 0.39 21 6 0.00 0.00 0.01 -0.05 -0.05 0.05 -0.01 0.02 0.00 22 6 0.00 0.00 -0.01 -0.05 0.05 0.05 -0.01 -0.02 0.00 23 8 0.00 0.02 0.00 -0.11 0.00 0.14 0.07 0.00 -0.09 24 8 0.00 -0.01 0.00 -0.05 -0.13 0.06 0.01 0.02 -0.01 25 8 0.00 -0.01 0.00 -0.05 0.13 0.06 0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 1111.1318 1119.3771 1126.8761 Red. masses -- 1.1025 1.2798 1.0807 Frc consts -- 0.8020 0.9448 0.8085 IR Inten -- 0.0087 0.8102 0.5640 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 -0.06 0.00 -0.04 0.00 -0.03 -0.01 2 6 0.00 0.00 0.00 0.04 -0.02 0.02 -0.01 0.01 0.01 3 6 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 0.01 4 6 -0.04 0.00 0.00 0.06 0.00 0.04 0.00 0.03 -0.01 5 1 0.01 0.37 -0.12 0.02 -0.26 -0.02 -0.04 -0.28 0.18 6 1 -0.05 -0.26 0.03 0.07 0.41 -0.10 0.05 0.17 -0.06 7 1 -0.01 0.37 0.12 -0.02 -0.26 0.02 -0.04 0.28 0.18 8 1 0.05 -0.26 -0.03 -0.07 0.41 0.11 0.05 -0.17 -0.06 9 6 -0.04 0.00 -0.03 -0.07 0.00 -0.02 0.02 0.02 -0.04 10 1 0.01 0.29 0.07 -0.03 0.38 0.11 0.09 -0.25 -0.14 11 1 0.09 -0.39 -0.09 -0.01 -0.23 0.03 -0.13 0.36 0.16 12 6 0.04 0.00 0.03 0.07 0.00 0.02 0.02 -0.02 -0.04 13 1 -0.01 0.29 -0.07 0.03 0.38 -0.11 0.09 0.24 -0.14 14 1 -0.09 -0.39 0.09 0.01 -0.23 -0.03 -0.13 -0.36 0.16 15 1 0.05 0.01 -0.13 0.07 -0.12 0.03 -0.12 -0.01 0.26 16 1 -0.05 0.00 0.13 -0.07 -0.12 -0.03 -0.12 0.01 0.26 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.02 -0.07 -0.06 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.01 -0.01 -0.01 0.00 0.02 0.07 -0.06 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1140.6851 1156.3225 1194.2277 Red. masses -- 1.4082 1.3212 1.2264 Frc consts -- 1.0796 1.0408 1.0305 IR Inten -- 1.0676 54.9579 5.7322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.07 0.00 -0.01 -0.04 0.00 -0.03 0.05 2 6 0.01 0.07 0.00 0.09 -0.05 0.04 0.02 0.00 -0.05 3 6 0.01 -0.07 0.00 -0.09 -0.05 -0.04 0.02 0.00 -0.05 4 6 -0.04 0.01 0.07 0.00 -0.01 0.04 0.00 0.03 0.05 5 1 0.01 0.32 -0.15 0.06 0.37 -0.28 -0.01 0.20 -0.04 6 1 -0.01 -0.29 0.30 0.00 0.06 -0.08 0.09 0.41 -0.10 7 1 0.01 -0.32 -0.15 -0.06 0.37 0.29 -0.01 -0.20 -0.04 8 1 -0.01 0.29 0.30 0.00 0.06 0.08 0.09 -0.40 -0.10 9 6 0.03 -0.02 -0.07 -0.03 -0.01 0.02 -0.04 0.03 0.04 10 1 0.20 -0.21 -0.16 -0.06 0.08 0.06 0.02 -0.42 -0.13 11 1 -0.05 0.18 0.04 -0.18 0.37 0.24 0.03 -0.21 -0.01 12 6 0.03 0.02 -0.07 0.03 -0.01 -0.02 -0.04 -0.03 0.04 13 1 0.20 0.21 -0.16 0.06 0.08 -0.06 0.02 0.42 -0.13 14 1 -0.05 -0.17 0.04 0.18 0.37 -0.24 0.03 0.21 0.00 15 1 -0.12 0.08 -0.08 -0.08 -0.06 0.00 0.06 0.01 -0.14 16 1 -0.12 -0.08 -0.08 0.08 -0.06 0.00 0.06 -0.01 -0.14 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.07 0.06 -0.01 -0.01 -0.01 0.01 0.01 0.01 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.07 0.06 0.01 -0.01 0.01 0.01 -0.01 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1195.6764 1220.3445 1253.9602 Red. masses -- 4.7177 1.0756 1.0838 Frc consts -- 3.9738 0.9438 1.0040 IR Inten -- 181.3369 1.9679 0.3952 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 0.02 0.00 -0.01 -0.01 2 6 0.01 0.00 0.01 0.00 0.00 -0.02 0.04 -0.01 0.02 3 6 -0.01 0.00 -0.01 0.00 0.00 0.02 0.04 0.01 0.02 4 6 0.00 0.00 0.00 -0.03 0.00 -0.02 0.00 0.01 -0.01 5 1 0.01 0.05 -0.04 0.00 -0.09 0.09 0.04 0.22 -0.18 6 1 0.00 0.02 -0.01 -0.03 -0.23 0.07 -0.01 0.15 -0.14 7 1 -0.01 0.05 0.04 -0.01 -0.09 -0.09 0.04 -0.22 -0.18 8 1 0.00 0.03 0.01 0.03 -0.23 -0.07 -0.01 -0.15 -0.14 9 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 10 1 0.00 -0.01 0.00 -0.02 0.22 0.06 -0.17 0.19 0.09 11 1 -0.01 0.05 0.01 -0.06 0.06 0.04 -0.19 0.37 0.26 12 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.02 -0.02 0.00 13 1 0.00 -0.01 0.00 0.02 0.22 -0.06 -0.17 -0.19 0.09 14 1 0.01 0.04 -0.01 0.06 0.06 -0.04 -0.19 -0.37 0.26 15 1 -0.02 0.03 -0.06 -0.21 -0.02 0.56 0.09 0.05 -0.22 16 1 0.02 0.03 0.06 0.21 -0.02 -0.56 0.09 -0.05 -0.22 17 6 0.03 0.06 -0.05 -0.01 0.01 0.01 0.00 0.00 0.00 18 1 0.26 -0.40 -0.34 0.04 -0.02 0.01 0.00 0.01 0.01 19 6 -0.03 0.06 0.05 0.01 0.01 -0.01 0.00 0.00 0.00 20 1 -0.26 -0.40 0.34 -0.04 -0.02 -0.01 0.00 -0.01 0.01 21 6 0.13 -0.19 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.13 -0.19 0.17 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.33 0.00 0.00 0.01 0.00 0.00 0.00 0.00 24 8 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1255.5851 1282.2132 1306.1906 Red. masses -- 1.0886 1.5170 2.4417 Frc consts -- 1.0111 1.4695 2.4545 IR Inten -- 0.1906 4.0447 1.9946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 0.02 -0.07 0.04 0.00 -0.01 0.00 2 6 0.01 0.01 0.00 -0.06 0.09 -0.03 -0.01 0.00 0.01 3 6 0.01 -0.01 0.00 -0.06 -0.09 -0.03 0.01 0.00 -0.01 4 6 -0.02 -0.03 -0.01 0.02 0.07 0.04 0.00 -0.01 0.00 5 1 0.04 0.29 -0.22 -0.14 0.05 0.26 -0.02 0.07 0.00 6 1 -0.03 0.20 -0.15 0.16 0.33 0.04 0.02 0.09 -0.03 7 1 0.04 -0.29 -0.22 -0.14 -0.05 0.26 0.02 0.07 0.00 8 1 -0.03 -0.20 -0.15 0.16 -0.33 0.04 -0.02 0.09 0.03 9 6 0.02 -0.04 0.00 0.04 -0.05 -0.02 0.00 0.01 0.00 10 1 0.02 0.10 0.05 0.08 0.34 0.10 0.02 -0.08 -0.03 11 1 0.04 -0.02 -0.08 0.06 0.10 -0.22 0.03 -0.07 -0.02 12 6 0.02 0.04 0.00 0.04 0.05 -0.02 0.00 0.01 0.00 13 1 0.02 -0.10 0.05 0.08 -0.34 0.10 -0.02 -0.08 0.03 14 1 0.04 0.02 -0.07 0.06 -0.10 -0.22 -0.03 -0.07 0.02 15 1 -0.22 0.01 0.48 -0.12 0.03 -0.20 -0.01 0.01 0.00 16 1 -0.22 -0.01 0.48 -0.12 -0.03 -0.20 0.01 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.13 0.08 0.17 18 1 -0.01 -0.02 -0.03 0.03 0.02 0.04 0.17 -0.55 -0.26 19 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.13 0.08 -0.17 20 1 -0.01 0.02 -0.03 0.03 -0.02 0.04 -0.17 -0.55 0.26 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.06 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.06 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.02 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.02 46 47 48 A A A Frequencies -- 1327.1777 1356.6984 1372.8054 Red. masses -- 1.2942 1.1623 1.1178 Frc consts -- 1.3431 1.2605 1.2412 IR Inten -- 0.1589 6.4711 0.0572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.02 0.01 -0.05 -0.01 -0.01 0.00 -0.04 2 6 0.02 0.00 -0.05 -0.02 0.03 -0.01 0.02 -0.01 -0.04 3 6 -0.02 0.00 0.05 0.02 0.03 0.01 -0.02 -0.01 0.04 4 6 0.01 0.06 0.02 -0.01 -0.05 0.01 0.01 0.00 0.04 5 1 0.05 -0.27 0.03 -0.23 0.24 0.24 -0.16 0.06 0.20 6 1 -0.08 -0.29 0.10 0.25 0.20 0.23 0.18 -0.02 0.28 7 1 -0.05 -0.27 -0.03 0.23 0.24 -0.24 0.16 0.06 -0.20 8 1 0.08 -0.29 -0.10 -0.25 0.20 -0.23 -0.18 -0.02 -0.28 9 6 0.03 -0.07 -0.01 0.00 -0.05 0.01 0.03 0.02 -0.02 10 1 -0.01 0.31 0.12 0.21 0.19 0.04 -0.42 -0.04 0.04 11 1 -0.05 0.29 -0.03 0.01 0.20 -0.22 -0.05 -0.13 0.34 12 6 -0.03 -0.07 0.01 0.00 -0.05 -0.01 -0.03 0.02 0.02 13 1 0.01 0.31 -0.12 -0.21 0.19 -0.04 0.41 -0.04 -0.04 14 1 0.05 0.29 0.03 -0.01 0.20 0.22 0.05 -0.13 -0.34 15 1 0.12 0.01 -0.31 0.03 0.02 0.02 0.01 0.00 -0.05 16 1 -0.12 0.01 0.31 -0.03 0.02 -0.02 -0.01 0.00 0.05 17 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.06 -0.04 0.00 0.01 0.01 0.01 -0.01 0.00 19 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.06 0.04 0.00 0.01 -0.01 -0.01 -0.01 0.00 21 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1373.5339 1385.6771 1433.8686 Red. masses -- 1.1217 7.7169 1.5294 Frc consts -- 1.2469 8.7300 1.8527 IR Inten -- 6.1207 183.2105 0.2932 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.03 -0.09 2 6 -0.03 0.00 0.05 0.01 0.01 -0.01 0.04 -0.06 0.02 3 6 -0.03 0.00 0.05 0.01 -0.01 -0.01 0.04 0.06 0.02 4 6 0.01 0.01 0.03 0.00 0.00 0.00 -0.01 -0.03 -0.09 5 1 0.19 -0.13 -0.21 -0.03 0.01 0.05 -0.20 0.22 0.15 6 1 -0.20 -0.01 -0.32 0.04 0.02 0.06 0.21 0.03 0.26 7 1 0.19 0.13 -0.21 -0.03 -0.01 0.05 -0.20 -0.22 0.15 8 1 -0.20 0.01 -0.33 0.04 -0.02 0.06 0.21 -0.03 0.26 9 6 -0.02 0.01 0.01 0.01 0.00 0.00 -0.07 0.02 0.06 10 1 0.36 0.01 -0.07 -0.11 0.00 0.02 0.36 0.02 -0.03 11 1 0.04 0.12 -0.28 -0.01 -0.05 0.08 -0.02 0.22 -0.26 12 6 -0.02 -0.01 0.01 0.01 0.00 0.00 -0.07 -0.02 0.06 13 1 0.37 -0.01 -0.07 -0.11 0.00 0.02 0.36 -0.02 -0.03 14 1 0.04 -0.12 -0.28 -0.01 0.05 0.08 -0.02 -0.22 -0.26 15 1 0.04 0.00 -0.13 -0.05 0.04 -0.01 0.07 0.02 0.04 16 1 0.04 0.00 -0.13 -0.05 -0.04 -0.01 0.07 -0.02 0.04 17 6 0.00 0.00 0.00 -0.09 0.03 0.10 0.00 -0.01 0.00 18 1 -0.01 0.02 0.01 -0.17 0.28 0.27 -0.02 0.00 -0.01 19 6 0.00 0.00 0.00 -0.09 -0.03 0.10 0.00 0.01 0.00 20 1 -0.01 -0.02 0.01 -0.17 -0.28 0.27 -0.02 0.00 -0.01 21 6 0.01 -0.01 -0.01 0.26 -0.21 -0.31 0.00 0.00 -0.01 22 6 0.01 0.01 -0.01 0.26 0.21 -0.31 0.00 0.00 -0.01 23 8 -0.01 0.00 0.01 -0.21 0.00 0.25 0.00 0.00 0.00 24 8 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 25 8 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1473.8002 1529.6498 1613.2094 Red. masses -- 2.6086 3.7573 9.7847 Frc consts -- 3.3384 5.1798 15.0031 IR Inten -- 20.8921 6.3494 0.3186 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.15 0.02 0.00 -0.14 -0.04 -0.10 0.27 2 6 -0.07 0.09 -0.03 -0.12 0.00 0.27 0.20 0.00 -0.44 3 6 0.07 0.09 0.03 -0.12 0.00 0.27 -0.20 0.00 0.44 4 6 0.00 -0.08 -0.15 0.02 0.00 -0.14 0.04 -0.10 -0.27 5 1 0.11 0.10 -0.15 -0.14 0.30 0.01 0.08 0.05 -0.08 6 1 -0.12 0.25 -0.27 0.11 0.20 -0.07 -0.02 0.11 0.06 7 1 -0.11 0.10 0.15 -0.14 -0.30 0.01 -0.08 0.05 0.08 8 1 0.12 0.25 0.27 0.11 -0.20 -0.07 0.02 0.11 -0.06 9 6 0.12 -0.07 -0.10 0.09 0.00 -0.11 -0.17 0.10 0.21 10 1 -0.31 0.25 0.09 -0.03 -0.20 -0.13 -0.02 -0.11 0.06 11 1 -0.04 0.09 0.20 0.08 -0.31 0.12 0.01 -0.04 -0.12 12 6 -0.12 -0.07 0.10 0.09 0.00 -0.11 0.17 0.10 -0.21 13 1 0.31 0.25 -0.09 -0.03 0.20 -0.13 0.02 -0.11 -0.06 14 1 0.04 0.09 -0.20 0.09 0.31 0.13 -0.01 -0.04 0.12 15 1 0.08 0.07 0.04 0.07 0.00 -0.17 0.07 -0.01 -0.17 16 1 -0.08 0.07 -0.04 0.07 0.00 -0.17 -0.07 -0.01 0.17 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 1716.6305 2104.7015 2182.6569 Red. masses -- 8.2742 13.1699 12.7818 Frc consts -- 14.3658 34.3727 35.8768 IR Inten -- 132.1366 506.9990 166.1846 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 6 1 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 8 1 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 -0.03 0.06 -0.03 0.00 -0.01 -0.01 -0.01 0.01 -0.01 16 1 -0.03 -0.06 -0.03 0.00 -0.01 0.01 -0.01 -0.01 -0.01 17 6 -0.03 0.57 0.01 0.03 -0.04 -0.03 -0.04 -0.03 0.05 18 1 0.26 0.18 -0.26 -0.02 0.01 0.02 -0.02 -0.08 0.05 19 6 -0.03 -0.57 0.01 -0.03 -0.04 0.03 -0.04 0.03 0.05 20 1 0.26 -0.18 -0.26 0.02 0.01 -0.02 -0.02 0.08 0.05 21 6 0.00 0.04 0.02 0.20 0.50 -0.24 0.17 0.53 -0.21 22 6 0.00 -0.04 0.02 -0.20 0.50 0.24 0.17 -0.53 -0.21 23 8 -0.01 0.00 0.01 0.00 0.01 0.00 0.01 0.00 -0.01 24 8 0.01 0.00 -0.01 -0.11 -0.34 0.14 -0.10 -0.32 0.13 25 8 0.01 0.00 -0.01 0.11 -0.34 -0.14 -0.10 0.32 0.13 58 59 60 A A A Frequencies -- 2984.7806 2986.2642 3007.9860 Red. masses -- 1.0833 1.0836 1.0888 Frc consts -- 5.6864 5.6935 5.8044 IR Inten -- 0.0378 2.3731 5.4508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.01 -0.03 0.00 -0.01 -0.06 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.00 0.01 0.03 0.00 0.01 -0.06 0.00 -0.01 5 1 0.45 0.14 0.30 0.25 0.08 0.17 0.49 0.15 0.33 6 1 0.20 -0.09 -0.15 0.11 -0.05 -0.08 0.19 -0.09 -0.15 7 1 -0.45 0.13 -0.30 -0.25 0.08 -0.17 0.49 -0.15 0.33 8 1 -0.20 -0.09 0.15 -0.11 -0.05 0.08 0.19 0.09 -0.15 9 6 0.02 0.00 0.02 -0.04 0.00 -0.03 0.02 0.00 0.01 10 1 -0.01 0.05 -0.14 0.02 -0.09 0.24 -0.01 0.03 -0.09 11 1 -0.30 -0.08 -0.08 0.52 0.13 0.13 -0.22 -0.06 -0.06 12 6 -0.02 0.00 -0.02 0.04 0.00 0.03 0.02 0.00 0.01 13 1 0.01 0.05 0.14 -0.02 -0.09 -0.24 -0.01 -0.03 -0.09 14 1 0.30 -0.08 0.08 -0.52 0.13 -0.13 -0.22 0.06 -0.06 15 1 0.01 0.01 0.00 0.03 0.03 0.01 -0.01 -0.01 0.00 16 1 -0.01 0.01 0.00 -0.03 0.03 -0.01 -0.01 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3009.0254 3083.7251 3086.0661 Red. masses -- 1.0885 1.0545 1.0527 Frc consts -- 5.8069 5.9082 5.9068 IR Inten -- 20.5310 5.3435 13.7284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.02 0.02 0.04 -0.02 0.02 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 0.00 0.02 0.02 -0.03 -0.02 -0.02 0.04 5 1 0.18 0.06 0.12 -0.27 -0.07 -0.15 -0.24 -0.06 -0.13 6 1 0.07 -0.04 -0.06 0.52 -0.20 -0.32 0.49 -0.20 -0.30 7 1 0.18 -0.06 0.12 0.26 -0.07 0.15 -0.25 0.06 -0.14 8 1 0.07 0.04 -0.06 -0.50 -0.20 0.31 0.51 0.21 -0.31 9 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.02 -0.09 0.23 -0.01 0.02 -0.05 -0.02 0.05 -0.14 11 1 0.57 0.15 0.15 0.02 0.00 0.01 0.06 0.01 0.02 12 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.02 0.09 0.23 0.01 0.02 0.05 -0.03 -0.05 -0.15 14 1 0.57 -0.15 0.15 -0.02 0.00 -0.01 0.06 -0.01 0.02 15 1 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3086.9946 3089.7932 3190.0955 Red. masses -- 1.0548 1.0542 1.0793 Frc consts -- 5.9224 5.9298 6.4714 IR Inten -- 2.3771 2.3917 187.2396 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.02 0.00 -0.01 -0.06 -0.01 -0.03 -0.02 -0.01 -0.01 6 1 0.03 -0.01 -0.02 0.12 -0.05 -0.07 -0.01 0.00 0.01 7 1 0.02 -0.01 0.01 -0.06 0.01 -0.03 0.02 -0.01 0.01 8 1 -0.04 -0.02 0.03 0.12 0.05 -0.08 0.01 0.00 -0.01 9 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.00 0.00 0.00 10 1 0.11 -0.20 0.59 0.11 -0.21 0.59 0.00 0.00 -0.01 11 1 -0.28 -0.06 -0.10 -0.25 -0.05 -0.09 -0.02 -0.01 -0.01 12 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.00 0.00 0.00 13 1 -0.11 -0.20 -0.59 0.10 0.20 0.58 0.00 0.00 0.01 14 1 0.28 -0.06 0.10 -0.25 0.05 -0.09 0.02 -0.01 0.01 15 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.44 0.51 0.19 16 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.44 0.51 -0.19 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 3197.2587 3246.0986 3254.9405 Red. masses -- 1.0805 1.0818 1.0942 Frc consts -- 6.5078 6.7162 6.8303 IR Inten -- 3.2288 56.8548 86.6941 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.44 0.51 0.19 0.01 0.01 0.00 0.00 -0.01 0.00 16 1 0.44 -0.51 0.19 -0.01 0.01 0.00 0.00 0.01 0.00 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.03 -0.04 0.04 18 1 0.00 0.00 -0.01 0.31 0.45 -0.45 0.30 0.45 -0.45 19 6 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.03 0.04 0.04 20 1 0.00 0.00 -0.01 -0.31 0.45 0.45 0.30 -0.45 -0.45 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 8 and mass 15.99491 Atom 25 has atomic number 8 and mass 15.99491 Molecular mass: 180.07864 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1569.162992516.096833064.25310 X 1.00000 0.00000 0.00076 Y 0.00000 1.00000 -0.00001 Z -0.00076 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05520 0.03442 0.02827 Rotational constants (GHZ): 1.15013 0.71728 0.58897 1 imaginary frequencies ignored. Zero-point vibrational energy 536789.4 (Joules/Mol) 128.29576 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.31 74.46 76.90 108.70 138.63 (Kelvin) 209.59 229.76 435.76 472.55 530.34 552.76 702.53 758.44 865.04 907.71 965.08 996.46 1007.08 1036.60 1047.93 1106.75 1223.26 1273.51 1279.91 1324.73 1344.11 1380.40 1442.48 1522.88 1529.04 1570.64 1586.97 1598.67 1610.53 1621.32 1641.19 1663.69 1718.23 1720.31 1755.80 1804.17 1806.50 1844.82 1879.31 1909.51 1951.98 1975.16 1976.21 1993.68 2063.01 2120.47 2200.82 2321.05 2469.85 3028.19 3140.35 4294.43 4296.56 4327.82 4329.31 4436.79 4440.16 4441.49 4445.52 4589.83 4600.14 4670.41 4683.13 Zero-point correction= 0.204452 (Hartree/Particle) Thermal correction to Energy= 0.216208 Thermal correction to Enthalpy= 0.217153 Thermal correction to Gibbs Free Energy= 0.164583 Sum of electronic and zero-point Energies= 0.197458 Sum of electronic and thermal Energies= 0.209214 Sum of electronic and thermal Enthalpies= 0.210158 Sum of electronic and thermal Free Energies= 0.157589 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 135.673 43.232 110.641 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.471 Rotational 0.889 2.981 30.871 Vibrational 133.895 37.270 38.299 Vibration 1 0.594 1.982 5.526 Vibration 2 0.596 1.977 4.749 Vibration 3 0.596 1.976 4.686 Vibration 4 0.599 1.965 4.003 Vibration 5 0.603 1.952 3.527 Vibration 6 0.617 1.907 2.728 Vibration 7 0.622 1.892 2.553 Vibration 8 0.694 1.668 1.401 Vibration 9 0.712 1.619 1.268 Vibration 10 0.741 1.537 1.086 Vibration 11 0.753 1.504 1.023 Vibration 12 0.844 1.276 0.688 Vibration 13 0.882 1.190 0.594 Vibration 14 0.959 1.029 0.448 Q Log10(Q) Ln(Q) Total Bot 0.198221D-75 -75.702851 -174.312256 Total V=0 0.218012D+19 18.338480 42.225911 Vib (Bot) 0.167608D-89 -89.775706 -206.716202 Vib (Bot) 1 0.591963D+01 0.772294 1.778273 Vib (Bot) 2 0.399370D+01 0.601376 1.384719 Vib (Bot) 3 0.386643D+01 0.587311 1.352333 Vib (Bot) 4 0.272778D+01 0.435810 1.003489 Vib (Bot) 5 0.213150D+01 0.328685 0.756825 Vib (Bot) 6 0.139365D+01 0.144154 0.331928 Vib (Bot) 7 0.126607D+01 0.102459 0.235921 Vib (Bot) 8 0.626903D+00 -0.202800 -0.466963 Vib (Bot) 9 0.569438D+00 -0.244554 -0.563106 Vib (Bot) 10 0.494383D+00 -0.305936 -0.704445 Vib (Bot) 11 0.469230D+00 -0.328614 -0.756662 Vib (Bot) 12 0.340078D+00 -0.468421 -1.078580 Vib (Bot) 13 0.304194D+00 -0.516849 -1.190090 Vib (Bot) 14 0.248039D+00 -0.605481 -1.394171 Vib (V=0) 0.184342D+05 4.265625 9.821965 Vib (V=0) 1 0.644071D+01 0.808933 1.862638 Vib (V=0) 2 0.452488D+01 0.655607 1.509591 Vib (V=0) 3 0.439863D+01 0.643317 1.481293 Vib (V=0) 4 0.327323D+01 0.514976 1.185776 Vib (V=0) 5 0.268936D+01 0.429649 0.989302 Vib (V=0) 6 0.198063D+01 0.296803 0.683415 Vib (V=0) 7 0.186123D+01 0.269800 0.621237 Vib (V=0) 8 0.130188D+01 0.114570 0.263807 Vib (V=0) 9 0.125780D+01 0.099611 0.229363 Vib (V=0) 10 0.120315D+01 0.080318 0.184940 Vib (V=0) 11 0.118569D+01 0.073973 0.170329 Vib (V=0) 12 0.110469D+01 0.043241 0.099567 Vib (V=0) 13 0.108526D+01 0.035535 0.081823 Vib (V=0) 14 0.105814D+01 0.024544 0.056515 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.949836D+08 7.977649 18.369215 Rotational 0.124511D+07 6.095206 14.034731 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003259 0.000003028 -0.000002641 2 6 -0.000003973 -0.000001685 -0.000002627 3 6 0.000001981 0.000000725 0.000004394 4 6 0.000000777 -0.000002132 -0.000002145 5 1 0.000000104 0.000000855 0.000000154 6 1 0.000001129 0.000001599 -0.000002034 7 1 -0.000000331 -0.000001262 0.000001065 8 1 -0.000000067 0.000001210 -0.000004325 9 6 -0.000002479 0.000002512 0.000003002 10 1 -0.000000296 -0.000000110 -0.000000302 11 1 -0.000000409 0.000000117 0.000000495 12 6 -0.000003748 0.000001104 0.000002234 13 1 0.000000167 0.000000344 0.000000473 14 1 0.000000683 -0.000000300 -0.000000531 15 1 -0.000002200 -0.000003983 -0.000004710 16 1 0.000001274 -0.000004245 0.000004431 17 6 0.000009160 -0.000005022 0.000000579 18 1 -0.000002868 -0.000001063 -0.000000937 19 6 -0.000003223 0.000008462 -0.000002255 20 1 0.000001888 -0.000000597 0.000002407 21 6 0.000003752 0.000004325 0.000003365 22 6 -0.000005295 0.000002850 -0.000003637 23 8 0.000001904 -0.000001589 0.000002407 24 8 -0.000001594 -0.000002805 0.000001298 25 8 0.000000407 -0.000002339 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009160 RMS 0.000002788 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007210 RMS 0.000001433 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01150 0.00013 0.00157 0.00222 0.00335 Eigenvalues --- 0.00531 0.00754 0.00804 0.01035 0.01049 Eigenvalues --- 0.01275 0.01612 0.01919 0.02021 0.02621 Eigenvalues --- 0.02900 0.03090 0.03191 0.03342 0.03354 Eigenvalues --- 0.03402 0.03626 0.03809 0.03855 0.04058 Eigenvalues --- 0.04467 0.04695 0.05072 0.05279 0.05702 Eigenvalues --- 0.05879 0.06227 0.06233 0.07393 0.07716 Eigenvalues --- 0.08604 0.09225 0.09964 0.10675 0.11503 Eigenvalues --- 0.13213 0.14988 0.16380 0.21680 0.27078 Eigenvalues --- 0.28188 0.31481 0.31502 0.31750 0.31961 Eigenvalues --- 0.33232 0.33414 0.33811 0.34148 0.35042 Eigenvalues --- 0.35228 0.35974 0.36584 0.37488 0.38575 Eigenvalues --- 0.38826 0.43397 0.45824 0.46868 0.48132 Eigenvalues --- 0.59481 0.70582 1.18034 1.18858 Eigenvectors required to have negative eigenvalues: R11 R7 D5 D41 D23 1 0.54440 0.54419 -0.15973 0.15968 0.15960 D51 A12 A18 D24 D49 1 -0.15958 -0.15260 -0.15255 0.14619 -0.14617 Angle between quadratic step and forces= 82.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050340 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72398 0.00001 0.00000 -0.00001 -0.00001 2.72398 R2 2.99229 0.00000 0.00000 0.00001 0.00001 2.99230 R3 2.12627 0.00000 0.00000 0.00000 0.00000 2.12627 R4 2.11636 0.00000 0.00000 -0.00001 -0.00001 2.11636 R5 2.72241 0.00000 0.00000 0.00001 0.00001 2.72242 R6 2.07034 0.00000 0.00000 0.00000 0.00000 2.07034 R7 5.04166 0.00000 0.00000 0.00027 0.00027 5.04193 R8 2.72397 0.00000 0.00000 0.00000 0.00000 2.72398 R9 2.72244 0.00000 0.00000 -0.00002 -0.00002 2.72242 R10 2.07033 0.00000 0.00000 0.00001 0.00001 2.07034 R11 5.04188 -0.00001 0.00000 0.00005 0.00005 5.04193 R12 2.12628 0.00000 0.00000 0.00000 0.00000 2.12627 R13 2.11634 0.00000 0.00000 0.00002 0.00002 2.11636 R14 2.11479 0.00000 0.00000 0.00000 0.00000 2.11479 R15 2.12615 0.00000 0.00000 0.00000 0.00000 2.12615 R16 2.99981 0.00000 0.00000 0.00002 0.00002 2.99983 R17 2.11480 0.00000 0.00000 -0.00001 -0.00001 2.11479 R18 2.12615 0.00000 0.00000 0.00000 0.00000 2.12615 R19 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R20 2.56864 0.00001 0.00000 0.00000 0.00000 2.56864 R21 2.81985 0.00000 0.00000 0.00000 0.00000 2.81985 R22 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R23 2.81985 0.00000 0.00000 0.00000 0.00000 2.81985 R24 2.66478 0.00000 0.00000 0.00000 0.00000 2.66479 R25 2.30305 0.00000 0.00000 0.00000 0.00000 2.30305 R26 2.66479 0.00000 0.00000 0.00000 0.00000 2.66479 R27 2.30305 0.00000 0.00000 0.00000 0.00000 2.30305 A1 1.96114 0.00000 0.00000 -0.00001 -0.00001 1.96112 A2 1.93112 0.00000 0.00000 -0.00002 -0.00002 1.93110 A3 1.95427 0.00000 0.00000 0.00006 0.00006 1.95433 A4 1.81769 0.00000 0.00000 0.00001 0.00001 1.81770 A5 1.90855 0.00000 0.00000 -0.00006 -0.00006 1.90849 A6 1.88484 0.00000 0.00000 0.00002 0.00002 1.88487 A7 2.07627 0.00000 0.00000 0.00001 0.00001 2.07627 A8 2.09031 0.00000 0.00000 0.00002 0.00002 2.09034 A9 1.92241 0.00000 0.00000 0.00010 0.00010 1.92251 A10 2.11604 0.00000 0.00000 -0.00003 -0.00003 2.11601 A11 1.68515 0.00000 0.00000 -0.00008 -0.00008 1.68507 A12 1.07373 0.00000 0.00000 -0.00005 -0.00005 1.07367 A13 2.07623 0.00000 0.00000 0.00004 0.00004 2.07627 A14 2.09038 0.00000 0.00000 -0.00004 -0.00004 2.09034 A15 1.92269 0.00000 0.00000 -0.00018 -0.00018 1.92251 A16 2.11601 0.00000 0.00000 0.00000 0.00000 2.11601 A17 1.68494 0.00000 0.00000 0.00013 0.00013 1.68507 A18 1.07376 0.00000 0.00000 -0.00009 -0.00009 1.07367 A19 1.96111 0.00000 0.00000 0.00001 0.00001 1.96112 A20 1.81774 0.00000 0.00000 -0.00004 -0.00004 1.81770 A21 1.90846 0.00000 0.00000 0.00004 0.00004 1.90849 A22 1.93107 0.00000 0.00000 0.00003 0.00003 1.93110 A23 1.95437 0.00000 0.00000 -0.00004 -0.00004 1.95433 A24 1.88487 0.00000 0.00000 0.00000 0.00000 1.88487 A25 1.95720 0.00000 0.00000 -0.00003 -0.00003 1.95717 A26 1.93271 0.00000 0.00000 0.00003 0.00003 1.93273 A27 1.95984 0.00000 0.00000 0.00002 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File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 13:54:42 2016.